diff --git a/src/blas/blas.cpp b/src/blas/blas.cpp
index 97d1be8e9fdcf8d8d4a5d72b1a048976db71f498..28d86ae2ce966b3f94c2f1a16ef6da1ccb760b32 100644
--- a/src/blas/blas.cpp
+++ b/src/blas/blas.cpp
@@ -21,7 +21,7 @@ better idea to use the full reference implementation.
Erik Lindahl, 2008-10-07.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#if ! defined (__PLUMED_HAS_EXTERNAL_BLAS)
-#include <math.h>
+#include <cmath>
#include "blas.h"
namespace PLMD{
@@ -51,7 +51,7 @@ PLUMED_BLAS_F77_FUNC(dasum,DASUM)(int *n__,
i__1 = nincx;
i__2 = incx;
for (i__ = 1; i__2 < 0 ? i__ >= i__1 : i__ <= i__1; i__ += i__2) {
- dtemp += fabs(dx[i__]);
+ dtemp += std::abs(dx[i__]);
}
return dtemp;
}
@@ -60,7 +60,7 @@ PLUMED_BLAS_F77_FUNC(dasum,DASUM)(int *n__,
if (m != 0) {
i__2 = m;
for (i__ = 1; i__ <= i__2; ++i__) {
- dtemp += fabs(dx[i__]);
+ dtemp += std::abs(dx[i__]);
}
if (n < 6) {
return dtemp;
@@ -69,9 +69,9 @@ PLUMED_BLAS_F77_FUNC(dasum,DASUM)(int *n__,
mp1 = m + 1;
i__2 = n;
for (i__ = mp1; i__ <= i__2; i__ += 6) {
- dtemp = dtemp + fabs(dx[i__]) + fabs(dx[i__ + 1]) +
- fabs(dx[i__ + 2]) + fabs(dx[i__+ 3]) + fabs(dx[i__ + 4]) +
- fabs(dx[i__ + 5]);
+ dtemp = dtemp + std::abs(dx[i__]) + std::abs(dx[i__ + 1]) +
+ std::abs(dx[i__ + 2]) + std::abs(dx[i__+ 3]) + std::abs(dx[i__ + 4]) +
+ std::abs(dx[i__ + 5]);
}
return dtemp;
}
@@ -240,8 +240,8 @@ PLUMED_BLAS_F77_FUNC(ddot,DDOT)(int *n_arg,
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
@@ -264,11 +264,10 @@ PLUMED_BLAS_F77_FUNC(dgemm,DGEMM)(const char *transa,
double *c,
int *ldc__)
{
- const char tra=toupper(*transa);
- const char trb=toupper(*transb);
+ const char tra=std::toupper(*transa);
+ const char trb=std::toupper(*transb);
double temp;
int i,j,l;
- int nrowa,ncola,nrowb;
int m = *m__;
int n = *n__;
@@ -280,24 +279,11 @@ PLUMED_BLAS_F77_FUNC(dgemm,DGEMM)(const char *transa,
double alpha = *alpha__;
double beta = *beta__;
- if(tra=='N') {
- nrowa = m;
- ncola = k;
- } else {
- nrowa = k;
- ncola = m;
- }
-
- if(trb=='N')
- nrowb = k;
- else
- nrowb = n;
-
- if(m==0 || n==0 || (( fabs(alpha)<PLUMED_GMX_DOUBLE_MIN || k==0) && fabs(beta-1.0)<PLUMED_GMX_DOUBLE_EPS))
+ if(m==0 || n==0 || (( std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN || k==0) && std::abs(beta-1.0)<PLUMED_GMX_DOUBLE_EPS))
return;
- if(fabs(alpha)<PLUMED_GMX_DOUBLE_MIN) {
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN) {
for(j=0;j<n;j++)
for(i=0;i<m;i++)
c[j*(ldc)+i] = 0.0;
@@ -314,15 +300,15 @@ PLUMED_BLAS_F77_FUNC(dgemm,DGEMM)(const char *transa,
if(tra=='N') {
for(j=0;j<n;j++) {
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN) {
for(i=0;i<m;i++)
c[j*(ldc)+i] = 0.0;
- } else if(fabs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS) {
+ } else if(std::abs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS) {
for(i=0;i<m;i++)
c[j*(ldc)+i] *= beta;
}
for(l=0;l<k;l++) {
- if( fabs(b[ j*(ldb) + l ])>PLUMED_GMX_DOUBLE_MIN) {
+ if( std::abs(b[ j*(ldb) + l ])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * b[ j*(ldb) + l ];
for(i=0;i<m;i++)
c[j*(ldc)+i] += temp * a[l*(lda)+i];
@@ -336,7 +322,7 @@ PLUMED_BLAS_F77_FUNC(dgemm,DGEMM)(const char *transa,
temp = 0.0;
for(l=0;l<k;l++)
temp += a[i*(lda)+l] * b[j*(ldb)+l];
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
c[j*(ldc)+i] = alpha * temp;
else
c[j*(ldc)+i] = alpha * temp + beta * c[j*(ldc)+i];
@@ -350,15 +336,15 @@ PLUMED_BLAS_F77_FUNC(dgemm,DGEMM)(const char *transa,
/* transpose B, but not A */
for(j=0;j<n;j++) {
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN) {
for(i=0;i<m;i++)
c[j*(ldc)+i] = 0.0;
- } else if(fabs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS) {
+ } else if(std::abs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS) {
for(i=0;i<m;i++)
c[j*(ldc)+i] *= beta;
}
for(l=0;l<k;l++) {
- if( fabs(b[ l*(ldb) + j ])>PLUMED_GMX_DOUBLE_MIN) {
+ if( std::abs(b[ l*(ldb) + j ])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * b[ l*(ldb) + j ];
for(i=0;i<m;i++)
c[j*(ldc)+i] += temp * a[l*(lda)+i];
@@ -373,7 +359,7 @@ PLUMED_BLAS_F77_FUNC(dgemm,DGEMM)(const char *transa,
temp = 0.0;
for(l=0;l<k;l++)
temp += a[i*(lda)+l] * b[l*(ldb)+j];
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
c[j*(ldc)+i] = alpha * temp;
else
c[j*(ldc)+i] = alpha * temp + beta * c[j*(ldc)+i];
@@ -384,8 +370,8 @@ PLUMED_BLAS_F77_FUNC(dgemm,DGEMM)(const char *transa,
}
}
}
-#include <math.h>
-#include <ctype.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
@@ -406,7 +392,7 @@ PLUMED_BLAS_F77_FUNC(dgemv,DGEMV)(const char *trans,
double *y,
int *incy__)
{
- const char ch=toupper(*trans);
+ const char ch=std::toupper(*trans);
int lenx,leny,kx,ky;
int i,j,jx,jy,ix,iy;
double temp;
@@ -419,7 +405,7 @@ PLUMED_BLAS_F77_FUNC(dgemv,DGEMV)(const char *trans,
int incy = *incy__;
int lda = *lda__;
- if(n<=0 || m<=0 || (fabs(alpha)<PLUMED_GMX_DOUBLE_MIN && fabs(beta-1.0)<PLUMED_GMX_DOUBLE_EPS))
+ if(n<=0 || m<=0 || (std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN && std::abs(beta-1.0)<PLUMED_GMX_DOUBLE_EPS))
return;
if(ch=='N') {
@@ -440,9 +426,9 @@ PLUMED_BLAS_F77_FUNC(dgemv,DGEMV)(const char *trans,
else
ky = 1 - (leny -1)*(incy);
- if(fabs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS) {
+ if(std::abs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS) {
if(incy==1) {
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
for(i=0;i<leny;i++)
y[i] = 0.0;
else
@@ -451,7 +437,7 @@ PLUMED_BLAS_F77_FUNC(dgemv,DGEMV)(const char *trans,
} else {
/* non-unit incr. */
iy = ky;
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
for(i=0;i<leny;i++,iy+=incy)
y[iy] = 0.0;
else
@@ -460,14 +446,14 @@ PLUMED_BLAS_F77_FUNC(dgemv,DGEMV)(const char *trans,
}
}
- if(fabs(alpha)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN)
return;
if(ch=='N') {
jx = kx;
if(incy==1) {
for(j=1;j<=n;j++,jx+=incx)
- if(fabs(x[jx-1])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(x[jx-1])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * x[jx-1];
for(i=1;i<=m;i++)
y[i-1] += temp * a[(j-1)*(lda)+(i-1)];
@@ -475,7 +461,7 @@ PLUMED_BLAS_F77_FUNC(dgemv,DGEMV)(const char *trans,
} else {
/* non-unit y incr. */
for(j=1;j<=n;j++,jx+=incx)
- if(fabs(x[jx-1])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(x[jx-1])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * x[jx-1];
iy = ky;
for(i=1;i<=m;i++,iy+=incy)
@@ -507,7 +493,7 @@ PLUMED_BLAS_F77_FUNC(dgemv,DGEMV)(const char *trans,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -538,7 +524,7 @@ PLUMED_BLAS_F77_FUNC(dger,DGER)(int *m__,
int lda = *lda__;
double alpha = *alpha__;
- if(m<=0 || n<=0 || fabs(alpha)<PLUMED_GMX_DOUBLE_MIN)
+ if(m<=0 || n<=0 || std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN)
return;
if(incy>0)
@@ -548,7 +534,7 @@ PLUMED_BLAS_F77_FUNC(dger,DGER)(int *m__,
if(incx==1) {
for(j=0;j<n;j++,jy+=incy)
- if(fabs(y[jy])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(y[jy])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * y[jy];
for(i=0;i<m;i++)
a[j*(lda)+i] += temp*x[i];
@@ -561,7 +547,7 @@ PLUMED_BLAS_F77_FUNC(dger,DGER)(int *m__,
kx = incx * (1 - m);
for(j=0;j<n;j++,jy+=incy) {
- if(fabs(y[jy])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(y[jy])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * y[jy];
ix = kx;
for(i=0;i<m;i++,ix+=incx)
@@ -573,7 +559,7 @@ PLUMED_BLAS_F77_FUNC(dger,DGER)(int *m__,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -607,7 +593,7 @@ PLUMED_BLAS_F77_FUNC(dnrm2,DNRM2)(int * n__,
max_ix = 1+(n-1)*(incx);
for(ix=1;ix<=max_ix;ix+=incx) {
t = x[ix-1];
- if(fabs(t)>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(t)>PLUMED_GMX_DOUBLE_MIN) {
absxi = (t>=0) ? t : (-t);
if(scale<absxi) {
t = scale/absxi;
@@ -620,7 +606,7 @@ PLUMED_BLAS_F77_FUNC(dnrm2,DNRM2)(int * n__,
}
}
}
- return scale*sqrt(ssq);
+ return scale*std::sqrt(ssq);
}
@@ -783,8 +769,8 @@ PLUMED_BLAS_F77_FUNC(dswap,DSWAP)(int *n__,
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -803,7 +789,7 @@ PLUMED_BLAS_F77_FUNC(dsymv,DSYMV)(const char *uplo,
double *y,
int *incy__)
{
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
int kx,ky,i,j,ix,iy,jx,jy;
double temp1,temp2;
@@ -827,9 +813,9 @@ PLUMED_BLAS_F77_FUNC(dsymv,DSYMV)(const char *uplo,
else
ky = 1 - (n -1)*(incy);
- if(fabs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS) {
+ if(std::abs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS) {
if(incy==1) {
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
for(i=1;i<=n;i++)
y[i-1] = 0.0;
else
@@ -838,7 +824,7 @@ PLUMED_BLAS_F77_FUNC(dsymv,DSYMV)(const char *uplo,
} else {
/* non-unit incr. */
iy = ky;
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
for(i=1;i<=n;i++) {
y[iy-1] = 0.0;
iy += incy;
@@ -851,7 +837,7 @@ PLUMED_BLAS_F77_FUNC(dsymv,DSYMV)(const char *uplo,
}
}
- if(fabs(alpha)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN)
return;
if(ch=='U') {
@@ -924,8 +910,8 @@ PLUMED_BLAS_F77_FUNC(dsymv,DSYMV)(const char *uplo,
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
@@ -946,7 +932,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2,DSYR2)(const char * uplo,
{
int kx,ky,ix,iy,jx,jy,j,i;
double temp1,temp2;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
int n = *n__;
int lda = *lda__;
@@ -955,7 +941,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2,DSYR2)(const char * uplo,
float alpha = *alpha__;
- if(n<=0 || fabs(alpha)<PLUMED_GMX_DOUBLE_MIN || incx==0 || incy==0 ||
+ if(n<=0 || std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN || incx==0 || incy==0 ||
(ch != 'U' && ch != 'L'))
return;
@@ -981,7 +967,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2,DSYR2)(const char * uplo,
if(incx==1 && incy==1) {
/* Unit increments for both x and y */
for(j=1;j<=n;j++) {
- if( fabs(x[j-1])>PLUMED_GMX_DOUBLE_MIN || fabs(y[j-1])>PLUMED_GMX_DOUBLE_MIN ) {
+ if( std::abs(x[j-1])>PLUMED_GMX_DOUBLE_MIN || std::abs(y[j-1])>PLUMED_GMX_DOUBLE_MIN ) {
temp1 = alpha * y[j-1];
temp2 = alpha * x[j-1];
for(i=1;i<=j;i++)
@@ -993,7 +979,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2,DSYR2)(const char * uplo,
/* non-unit increments */
for(j=1;j<=n;j++) {
- if( fabs(x[jx-1])>PLUMED_GMX_DOUBLE_MIN || fabs(y[jy-1])>PLUMED_GMX_DOUBLE_MIN ) {
+ if( std::abs(x[jx-1])>PLUMED_GMX_DOUBLE_MIN || std::abs(y[jy-1])>PLUMED_GMX_DOUBLE_MIN ) {
temp1 = alpha * y[jy-1];
temp2 = alpha * x[jx-1];
ix = kx;
@@ -1013,7 +999,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2,DSYR2)(const char * uplo,
if(incx==1 && incy==1) {
/* Unit increments for both x and y */
for(j=1;j<=n;j++) {
- if( fabs(x[j-1])>PLUMED_GMX_DOUBLE_MIN || fabs(y[j-1])>PLUMED_GMX_DOUBLE_MIN ) {
+ if( std::abs(x[j-1])>PLUMED_GMX_DOUBLE_MIN || std::abs(y[j-1])>PLUMED_GMX_DOUBLE_MIN ) {
temp1 = alpha * y[j-1];
temp2 = alpha * x[j-1];
for(i=j;i<=n;i++)
@@ -1025,7 +1011,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2,DSYR2)(const char * uplo,
/* non-unit increments */
for(j=1;j<=n;j++) {
- if( fabs(x[jx-1])>PLUMED_GMX_DOUBLE_MIN || fabs(y[jy-1])>PLUMED_GMX_DOUBLE_MIN ) {
+ if( std::abs(x[jx-1])>PLUMED_GMX_DOUBLE_MIN || std::abs(y[jy-1])>PLUMED_GMX_DOUBLE_MIN ) {
temp1 = alpha * y[jy-1];
temp2 = alpha * x[jx-1];
ix = jx;
@@ -1046,9 +1032,8 @@ PLUMED_BLAS_F77_FUNC(dsyr2,DSYR2)(const char * uplo,
}
}
}
-#include <math.h>
-#include <ctype.h>
-
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -1070,7 +1055,6 @@ PLUMED_BLAS_F77_FUNC(dsyr2k,DSYR2K)(const char *uplo,
int *ldc__)
{
char ch1,ch2;
- int nrowa;
int i,j,l;
double temp1,temp2;
@@ -1084,20 +1068,15 @@ PLUMED_BLAS_F77_FUNC(dsyr2k,DSYR2K)(const char *uplo,
double alpha = *alpha__;
double beta = *beta__;
- ch1 = toupper(*uplo);
- ch2 = toupper(*trans);
-
- if(ch2 == 'N')
- nrowa = n;
- else
- nrowa = k;
+ ch1 = std::toupper(*uplo);
+ ch2 = std::toupper(*trans);
- if(n==0 || ( ( fabs(alpha)<PLUMED_GMX_DOUBLE_MIN || k==0 ) && fabs(beta-1.0)<PLUMED_GMX_DOUBLE_EPS))
+ if(n==0 || ( ( std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN || k==0 ) && std::abs(beta-1.0)<PLUMED_GMX_DOUBLE_EPS))
return;
- if(fabs(alpha)<PLUMED_GMX_DOUBLE_MIN ) {
+ if(std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN ) {
if(ch1=='U') {
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
for(j=1;j<=n;j++)
for(i=1;i<=j;i++)
c[(j-1)*(ldc)+(i-1)] = 0.0;
@@ -1107,7 +1086,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2k,DSYR2K)(const char *uplo,
c[(j-1)*(ldc)+(i-1)] *= beta;
} else {
/* lower */
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
for(j=1;j<=n;j++)
for(i=j;i<=n;i++)
c[(j-1)*(ldc)+(i-1)] = 0.0;
@@ -1122,15 +1101,15 @@ PLUMED_BLAS_F77_FUNC(dsyr2k,DSYR2K)(const char *uplo,
if(ch2=='N') {
if(ch1=='U') {
for(j=1;j<=n;j++) {
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
for(i=1;i<=j;i++)
c[(j-1)*(ldc)+(i-1)] = 0.0;
- else if(fabs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS)
+ else if(std::abs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS)
for(i=1;i<=j;i++)
c[(j-1)*(ldc)+(i-1)] *= beta;
for(l=1;l<=k;l++) {
- if( fabs(a[(l-1)*(lda)+(j-1)])>PLUMED_GMX_DOUBLE_MIN ||
- fabs(b[(l-1)*(ldb)+(j-1)])>PLUMED_GMX_DOUBLE_MIN) {
+ if( std::abs(a[(l-1)*(lda)+(j-1)])>PLUMED_GMX_DOUBLE_MIN ||
+ std::abs(b[(l-1)*(ldb)+(j-1)])>PLUMED_GMX_DOUBLE_MIN) {
temp1 = alpha * b[(l-1)*(ldb)+(j-1)];
temp2 = alpha * a[(l-1)*(lda)+(j-1)];
for(i=1;i<=j;i++)
@@ -1143,15 +1122,15 @@ PLUMED_BLAS_F77_FUNC(dsyr2k,DSYR2K)(const char *uplo,
} else {
/* lower */
for(j=1;j<=n;j++) {
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
for(i=j;i<=n;i++)
c[(j-1)*(ldc)+(i-1)] = 0.0;
- else if(fabs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS)
+ else if(std::abs(beta-1.0)>PLUMED_GMX_DOUBLE_EPS)
for(i=j;i<=n;i++)
c[(j-1)*(ldc)+(i-1)] *= beta;
for(l=1;l<=k;l++) {
- if( fabs(a[(l-1)*(lda)+(j-1)])>PLUMED_GMX_DOUBLE_MIN ||
- fabs(b[(l-1)*(ldb)+(j-1)])>PLUMED_GMX_DOUBLE_MIN) {
+ if( std::abs(a[(l-1)*(lda)+(j-1)])>PLUMED_GMX_DOUBLE_MIN ||
+ std::abs(b[(l-1)*(ldb)+(j-1)])>PLUMED_GMX_DOUBLE_MIN) {
temp1 = alpha * b[(l-1)*(ldb)+(j-1)];
temp2 = alpha * a[(l-1)*(lda)+(j-1)];
for(i=j;i<=n;i++)
@@ -1173,7 +1152,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2k,DSYR2K)(const char *uplo,
temp1 += a[(i-1)*(lda)+(l-1)] * b[(j-1)*(ldb)+(l-1)];
temp2 += b[(i-1)*(ldb)+(l-1)] * a[(j-1)*(lda)+(l-1)];
}
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
c[(j-1)*(ldc)+(i-1)] = alpha * (temp1 + temp2);
else
c[(j-1)*(ldc)+(i-1)] = beta * c[(j-1)*(ldc)+(i-1)] +
@@ -1189,7 +1168,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2k,DSYR2K)(const char *uplo,
temp1 += a[(i-1)*(lda)+(l-1)] * b[(j-1)*(ldb)+(l-1)];
temp2 += b[(i-1)*(ldb)+(l-1)] * a[(j-1)*(lda)+(l-1)];
}
- if(fabs(beta)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(beta)<PLUMED_GMX_DOUBLE_MIN)
c[(j-1)*(ldc)+(i-1)] = alpha * (temp1 + temp2);
else
c[(j-1)*(ldc)+(i-1)] = beta * c[(j-1)*(ldc)+(i-1)] +
@@ -1201,7 +1180,7 @@ PLUMED_BLAS_F77_FUNC(dsyr2k,DSYR2K)(const char *uplo,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -1231,10 +1210,9 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
double alpha = *alpha__;
/* Local variables */
- int i__, j, k, info;
+ int i__, j, k;
double temp;
int lside;
- int nrowa;
int upper;
int nounit;
a_dim1 = lda;
@@ -1246,20 +1224,14 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
/* Function Body */
lside = (*side=='L' || *side=='l');
- if (lside) {
- nrowa = m;
- } else {
- nrowa = n;
- }
+
nounit = (*diag=='N' || *diag=='n');
upper = (*uplo=='U' || *uplo=='u');
- info = 0;
-
if (n == 0) {
return;
}
- if (fabs(alpha)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN) {
i__1 = n;
for (j = 1; j <= i__1; ++j) {
i__2 = m;
@@ -1276,7 +1248,7 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
for (j = 1; j <= i__1; ++j) {
i__2 = m;
for (k = 1; k <= i__2; ++k) {
- if (fabs(b[k + j * b_dim1])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(b[k + j * b_dim1])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * b[k + j * b_dim1];
i__3 = k - 1;
for (i__ = 1; i__ <= i__3; ++i__) {
@@ -1293,7 +1265,7 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
i__1 = n;
for (j = 1; j <= i__1; ++j) {
for (k = m; k >= 1; --k) {
- if (fabs(b[k + j * b_dim1])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(b[k + j * b_dim1])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * b[k + j * b_dim1];
b[k + j * b_dim1] = temp;
if (nounit) {
@@ -1358,7 +1330,7 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
}
i__1 = j - 1;
for (k = 1; k <= i__1; ++k) {
- if (fabs(a[k + j * a_dim1])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(a[k + j * a_dim1])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * a[k + j * a_dim1];
i__2 = m;
for (i__ = 1; i__ <= i__2; ++i__) {
@@ -1381,7 +1353,7 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
}
i__2 = n;
for (k = j + 1; k <= i__2; ++k) {
- if (fabs(a[k + j * a_dim1])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(a[k + j * a_dim1])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * a[k + j * a_dim1];
i__3 = m;
for (i__ = 1; i__ <= i__3; ++i__) {
@@ -1399,7 +1371,7 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
for (k = 1; k <= i__1; ++k) {
i__2 = k - 1;
for (j = 1; j <= i__2; ++j) {
- if (fabs(a[j + k * a_dim1])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(a[j + k * a_dim1])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * a[j + k * a_dim1];
i__3 = m;
for (i__ = 1; i__ <= i__3; ++i__) {
@@ -1412,7 +1384,7 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
if (nounit) {
temp *= a[k + k * a_dim1];
}
- if (fabs(temp-1.0)>PLUMED_GMX_DOUBLE_EPS) {
+ if (std::abs(temp-1.0)>PLUMED_GMX_DOUBLE_EPS) {
i__2 = m;
for (i__ = 1; i__ <= i__2; ++i__) {
b[i__ + k * b_dim1] = temp * b[i__ + k * b_dim1];
@@ -1423,7 +1395,7 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
for (k = n; k >= 1; --k) {
i__1 = n;
for (j = k + 1; j <= i__1; ++j) {
- if (fabs(a[j + k * a_dim1])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(a[j + k * a_dim1])>PLUMED_GMX_DOUBLE_MIN) {
temp = alpha * a[j + k * a_dim1];
i__2 = m;
for (i__ = 1; i__ <= i__2; ++i__) {
@@ -1436,7 +1408,7 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
if (nounit) {
temp *= a[k + k * a_dim1];
}
- if (fabs(temp-1.0)>PLUMED_GMX_DOUBLE_EPS) {
+ if (std::abs(temp-1.0)>PLUMED_GMX_DOUBLE_EPS) {
i__1 = m;
for (i__ = 1; i__ <= i__1; ++i__) {
b[i__ + k * b_dim1] = temp * b[i__ + k * b_dim1];
@@ -1454,7 +1426,7 @@ PLUMED_BLAS_F77_FUNC(dtrmm,DTRMM)(const char *side,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -1473,7 +1445,7 @@ PLUMED_BLAS_F77_FUNC(dtrmv,DTRMV)(const char *uplo,
{
int a_dim1, a_offset, i__1, i__2;
- int i__, j, ix, jx, kx, info;
+ int i__, j, ix, jx, kx;
double temp;
int nounit;
@@ -1486,8 +1458,6 @@ PLUMED_BLAS_F77_FUNC(dtrmv,DTRMV)(const char *uplo,
a -= a_offset;
--x;
- info = 0;
-
if (n == 0) {
return;
}
@@ -1506,7 +1476,7 @@ PLUMED_BLAS_F77_FUNC(dtrmv,DTRMV)(const char *uplo,
if (incx == 1) {
i__1 = n;
for (j = 1; j <= i__1; ++j) {
- if (fabs(x[j])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(x[j])>PLUMED_GMX_DOUBLE_MIN) {
temp = x[j];
i__2 = j - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
@@ -1521,7 +1491,7 @@ PLUMED_BLAS_F77_FUNC(dtrmv,DTRMV)(const char *uplo,
jx = kx;
i__1 = n;
for (j = 1; j <= i__1; ++j) {
- if (fabs(x[jx])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(x[jx])>PLUMED_GMX_DOUBLE_MIN) {
temp = x[jx];
ix = kx;
i__2 = j - 1;
@@ -1539,7 +1509,7 @@ PLUMED_BLAS_F77_FUNC(dtrmv,DTRMV)(const char *uplo,
} else {
if (incx == 1) {
for (j = n; j >= 1; --j) {
- if (fabs(x[j])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(x[j])>PLUMED_GMX_DOUBLE_MIN) {
temp = x[j];
i__1 = j + 1;
for (i__ = n; i__ >= i__1; --i__) {
@@ -1554,7 +1524,7 @@ PLUMED_BLAS_F77_FUNC(dtrmv,DTRMV)(const char *uplo,
kx += (n - 1) * incx;
jx = kx;
for (j = n; j >= 1; --j) {
- if (fabs(x[jx])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(x[jx])>PLUMED_GMX_DOUBLE_MIN) {
temp = x[jx];
ix = kx;
i__1 = j + 1;
@@ -1642,8 +1612,8 @@ PLUMED_BLAS_F77_FUNC(dtrmv,DTRMV)(const char *uplo,
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -1663,10 +1633,10 @@ PLUMED_BLAS_F77_FUNC(dtrsm,DTRSM)(const char * side,
double *b,
int * ldb__)
{
- const char xside = toupper(*side);
- const char xuplo = toupper(*uplo);
- const char xtrans = toupper(*transa);
- const char xdiag = toupper(*diag);
+ const char xside = std::toupper(*side);
+ const char xuplo = std::toupper(*uplo);
+ const char xtrans = std::toupper(*transa);
+ const char xdiag = std::toupper(*diag);
int i,j,k;
double temp;
@@ -1680,7 +1650,7 @@ PLUMED_BLAS_F77_FUNC(dtrsm,DTRSM)(const char * side,
if(n<=0)
return;
- if(fabs(alpha)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(alpha)<PLUMED_GMX_DOUBLE_MIN) {
for(j=0;j<n;j++)
for(i=0;i<m;i++)
b[j*(ldb)+i] = 0.0;
@@ -1694,12 +1664,12 @@ PLUMED_BLAS_F77_FUNC(dtrsm,DTRSM)(const char * side,
if(xuplo=='U') {
/* upper */
for(j=0;j<n;j++) {
- if(fabs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS) {
+ if(std::abs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS) {
for(i=0;i<m;i++)
b[j*(ldb)+i] *= alpha;
}
for(k=m-1;k>=0;k--) {
- if(fabs(b[j*(ldb)+k])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(b[j*(ldb)+k])>PLUMED_GMX_DOUBLE_MIN) {
if(xdiag=='N')
b[j*(ldb)+k] /= a[k*(lda)+k];
for(i=0;i<k;i++)
@@ -1710,11 +1680,11 @@ PLUMED_BLAS_F77_FUNC(dtrsm,DTRSM)(const char * side,
} else {
/* lower */
for(j=0;j<n;j++) {
- if(fabs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS)
+ if(std::abs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS)
for(i=0;i<m;i++)
b[j*(ldb)+i] *= alpha;
for(k=0;k<m;k++) {
- if(fabs(b[j*(ldb)+k])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(b[j*(ldb)+k])>PLUMED_GMX_DOUBLE_MIN) {
if(xdiag=='N')
b[j*(ldb)+k] /= a[k*(lda)+k];
for(i=k+1;i<m;i++)
@@ -1758,11 +1728,11 @@ PLUMED_BLAS_F77_FUNC(dtrsm,DTRSM)(const char * side,
if(xuplo=='U') {
/* upper */
for(j=0;j<n;j++) {
- if(fabs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS)
+ if(std::abs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS)
for(i=0;i<m;i++)
b[j*(ldb)+i] *= alpha;
for(k=0;k<j;k++) {
- if(fabs(a[j*(lda)+k])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(a[j*(lda)+k])>PLUMED_GMX_DOUBLE_MIN) {
for(i=0;i<m;i++)
b[j*(ldb)+i] -= a[j*(lda)+k]*b[k*(ldb)+i];
}
@@ -1776,11 +1746,11 @@ PLUMED_BLAS_F77_FUNC(dtrsm,DTRSM)(const char * side,
} else {
/* lower */
for(j=n-1;j>=0;j--) {
- if(fabs(alpha)>PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(alpha)>PLUMED_GMX_DOUBLE_MIN)
for(i=0;i<m;i++)
b[j*(ldb)+i] *= alpha;
for(k=j+1;k<n;k++) {
- if(fabs(a[j*(lda)+k])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(a[j*(lda)+k])>PLUMED_GMX_DOUBLE_MIN) {
for(i=0;i<m;i++)
b[j*(ldb)+i] -= a[j*(lda)+k]*b[k*(ldb)+i];
}
@@ -1803,13 +1773,13 @@ PLUMED_BLAS_F77_FUNC(dtrsm,DTRSM)(const char * side,
b[k*(ldb)+i] *= temp;
}
for(j=0;j<k;j++) {
- if(fabs(a[k*(lda)+j])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(a[k*(lda)+j])>PLUMED_GMX_DOUBLE_MIN) {
temp = a[k*(lda)+j];
for(i=0;i<m;i++)
b[j*(ldb)+i] -= temp * b[k*(ldb)+i];
}
}
- if(fabs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS)
+ if(std::abs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS)
for(i=0;i<m;i++)
b[k*(ldb)+i] *= alpha;
}
@@ -1822,13 +1792,13 @@ PLUMED_BLAS_F77_FUNC(dtrsm,DTRSM)(const char * side,
b[k*(ldb)+i] *= temp;
}
for(j=k+1;j<n;j++) {
- if(fabs(a[k*(lda)+j])>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(a[k*(lda)+j])>PLUMED_GMX_DOUBLE_MIN) {
temp = a[k*(lda)+j];
for(i=0;i<m;i++)
b[j*(ldb)+i] -= temp * b[k*(ldb)+i];
}
}
- if(fabs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS)
+ if(std::abs(alpha-1.0)>PLUMED_GMX_DOUBLE_EPS)
for(i=0;i<m;i++)
b[k*(ldb)+i] *= alpha;
}
@@ -1838,7 +1808,7 @@ PLUMED_BLAS_F77_FUNC(dtrsm,DTRSM)(const char * side,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas.h"
namespace PLMD{
@@ -1860,12 +1830,12 @@ PLUMED_BLAS_F77_FUNC(idamax,IDAMAX)(int *n__,
if(n==1)
return 1;
- dmax = fabs(dx[0]);
+ dmax = std::abs(dx[0]);
idxmax = 1;
if(incx==1) {
for(i=1;i<n;i++) {
- tmp = fabs(dx[i]);
+ tmp = std::abs(dx[i]);
if(tmp>dmax) {
dmax = tmp;
idxmax = i+1;
@@ -1875,7 +1845,7 @@ PLUMED_BLAS_F77_FUNC(idamax,IDAMAX)(int *n__,
/* Non-unit increments */
ix = incx; /* this is really 0 + an increment */
for(i=1;i<n;i++,ix+=incx) {
- tmp = fabs(dx[ix]);
+ tmp = std::abs(dx[ix]);
if(tmp>dmax) {
dmax = tmp;
idxmax = ix+1;
@@ -1886,7 +1856,7 @@ PLUMED_BLAS_F77_FUNC(idamax,IDAMAX)(int *n__,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas.h"
namespace PLMD{
@@ -1908,12 +1878,12 @@ PLUMED_BLAS_F77_FUNC(isamax,ISAMAX)(int *n__,
if(n==1)
return 1;
- dmax = fabs(dx[0]);
+ dmax = std::abs(dx[0]);
idxmax = 1;
if(incx==1) {
for(i=1;i<n;i++) {
- tmp = fabs(dx[i]);
+ tmp = std::abs(dx[i]);
if(tmp>dmax) {
dmax = tmp;
idxmax = i+1;
@@ -1923,7 +1893,7 @@ PLUMED_BLAS_F77_FUNC(isamax,ISAMAX)(int *n__,
/* Non-unit increments */
ix = incx; /* this is really 0 + an increment */
for(i=1;i<n;i++,ix+=incx) {
- tmp = fabs(dx[ix]);
+ tmp = std::abs(dx[ix]);
if(tmp>dmax) {
dmax = tmp;
idxmax = ix+1;
@@ -1934,7 +1904,7 @@ PLUMED_BLAS_F77_FUNC(isamax,ISAMAX)(int *n__,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas.h"
namespace PLMD{
@@ -1965,7 +1935,7 @@ PLUMED_BLAS_F77_FUNC(sasum,SASUM)(int *n__,
i__1 = nincx;
i__2 = incx;
for (i__ = 1; i__2 < 0 ? i__ >= i__1 : i__ <= i__1; i__ += i__2) {
- dtemp += fabs(dx[i__]);
+ dtemp += std::abs(dx[i__]);
}
return dtemp;
}
@@ -1974,7 +1944,7 @@ PLUMED_BLAS_F77_FUNC(sasum,SASUM)(int *n__,
if (m != 0) {
i__2 = m;
for (i__ = 1; i__ <= i__2; ++i__) {
- dtemp += fabs(dx[i__]);
+ dtemp += std::abs(dx[i__]);
}
if (n < 6) {
return dtemp;
@@ -1983,9 +1953,9 @@ PLUMED_BLAS_F77_FUNC(sasum,SASUM)(int *n__,
mp1 = m + 1;
i__2 = n;
for (i__ = mp1; i__ <= i__2; i__ += 6) {
- dtemp = dtemp + fabs(dx[i__]) + fabs(dx[i__ + 1]) +
- fabs(dx[i__ + 2]) + fabs(dx[i__+ 3]) + fabs(dx[i__ + 4]) +
- fabs(dx[i__ + 5]);
+ dtemp = dtemp + std::abs(dx[i__]) + std::abs(dx[i__ + 1]) +
+ std::abs(dx[i__ + 2]) + std::abs(dx[i__+ 3]) + std::abs(dx[i__ + 4]) +
+ std::abs(dx[i__ + 5]);
}
return dtemp;
}
@@ -2155,8 +2125,8 @@ PLUMED_BLAS_F77_FUNC(sdot,SDOT)(int *n_arg,
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -2178,11 +2148,10 @@ PLUMED_BLAS_F77_FUNC(sgemm,SGEMM)(const char *transa,
float *c,
int *ldc__)
{
- const char tra=toupper(*transa);
- const char trb=toupper(*transb);
+ const char tra=std::toupper(*transa);
+ const char trb=std::toupper(*transb);
float temp;
int i,j,l;
- int nrowa,ncola,nrowb;
int m = *m__;
int n = *n__;
@@ -2194,24 +2163,11 @@ PLUMED_BLAS_F77_FUNC(sgemm,SGEMM)(const char *transa,
float alpha = *alpha__;
float beta = *beta__;
- if(tra=='N') {
- nrowa = m;
- ncola = k;
- } else {
- nrowa = k;
- ncola = m;
- }
-
- if(trb=='N')
- nrowb = k;
- else
- nrowb = n;
-
- if(m==0 || n==0 || (( fabs(alpha)<PLUMED_GMX_FLOAT_MIN || k==0) && fabs(beta-1.0)<PLUMED_GMX_FLOAT_EPS))
+ if(m==0 || n==0 || (( std::abs(alpha)<PLUMED_GMX_FLOAT_MIN || k==0) && std::abs(beta-1.0)<PLUMED_GMX_FLOAT_EPS))
return;
- if(fabs(alpha)<PLUMED_GMX_FLOAT_MIN) {
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(alpha)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN) {
for(j=0;j<n;j++)
for(i=0;i<m;i++)
c[j*(ldc)+i] = 0.0;
@@ -2228,15 +2184,15 @@ PLUMED_BLAS_F77_FUNC(sgemm,SGEMM)(const char *transa,
if(tra=='N') {
for(j=0;j<n;j++) {
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN) {
for(i=0;i<m;i++)
c[j*(ldc)+i] = 0.0;
- } else if(fabs(beta-1.0)>PLUMED_GMX_FLOAT_EPS) {
+ } else if(std::abs(beta-1.0)>PLUMED_GMX_FLOAT_EPS) {
for(i=0;i<m;i++)
c[j*(ldc)+i] *= beta;
}
for(l=0;l<k;l++) {
- if( fabs(b[ j*(ldb) + l ])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(b[ j*(ldb) + l ])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * b[ j*(ldb) + l ];
for(i=0;i<m;i++)
c[j*(ldc)+i] += temp * a[l*(lda)+i];
@@ -2250,7 +2206,7 @@ PLUMED_BLAS_F77_FUNC(sgemm,SGEMM)(const char *transa,
temp = 0.0;
for(l=0;l<k;l++)
temp += a[i*(lda)+l] * b[j*(ldb)+l];
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
c[j*(ldc)+i] = alpha * temp;
else
c[j*(ldc)+i] = alpha * temp + beta * c[j*(ldc)+i];
@@ -2264,15 +2220,15 @@ PLUMED_BLAS_F77_FUNC(sgemm,SGEMM)(const char *transa,
/* transpose B, but not A */
for(j=0;j<n;j++) {
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN) {
for(i=0;i<m;i++)
c[j*(ldc)+i] = 0.0;
- } else if(fabs(beta-1.0)>PLUMED_GMX_FLOAT_EPS) {
+ } else if(std::abs(beta-1.0)>PLUMED_GMX_FLOAT_EPS) {
for(i=0;i<m;i++)
c[j*(ldc)+i] *= beta;
}
for(l=0;l<k;l++) {
- if( fabs(b[ l*(ldb) + j ])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(b[ l*(ldb) + j ])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * b[ l*(ldb) + j ];
for(i=0;i<m;i++)
c[j*(ldc)+i] += temp * a[l*(lda)+i];
@@ -2287,7 +2243,7 @@ PLUMED_BLAS_F77_FUNC(sgemm,SGEMM)(const char *transa,
temp = 0.0;
for(l=0;l<k;l++)
temp += a[i*(lda)+l] * b[l*(ldb)+j];
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
c[j*(ldc)+i] = alpha * temp;
else
c[j*(ldc)+i] = alpha * temp + beta * c[j*(ldc)+i];
@@ -2298,8 +2254,8 @@ PLUMED_BLAS_F77_FUNC(sgemm,SGEMM)(const char *transa,
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -2319,7 +2275,7 @@ PLUMED_BLAS_F77_FUNC(sgemv,SGEMV)(const char *trans,
float *y,
int *incy__)
{
- const char ch=toupper(*trans);
+ const char ch=std::toupper(*trans);
int lenx,leny,kx,ky;
int i,j,jx,jy,ix,iy;
float temp;
@@ -2332,7 +2288,7 @@ PLUMED_BLAS_F77_FUNC(sgemv,SGEMV)(const char *trans,
int incy = *incy__;
int lda = *lda__;
- if(n<=0 || m<=0 || (fabs(alpha)<PLUMED_GMX_FLOAT_MIN && fabs(beta-1.0)<PLUMED_GMX_FLOAT_EPS))
+ if(n<=0 || m<=0 || (std::abs(alpha)<PLUMED_GMX_FLOAT_MIN && std::abs(beta-1.0)<PLUMED_GMX_FLOAT_EPS))
return;
if(ch=='N') {
@@ -2353,9 +2309,9 @@ PLUMED_BLAS_F77_FUNC(sgemv,SGEMV)(const char *trans,
else
ky = 1 - (leny -1)*(incy);
- if(fabs(beta-1.0)>PLUMED_GMX_FLOAT_EPS) {
+ if(std::abs(beta-1.0)>PLUMED_GMX_FLOAT_EPS) {
if(incy==1) {
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
for(i=0;i<leny;i++)
y[i] = 0.0;
else
@@ -2364,7 +2320,7 @@ PLUMED_BLAS_F77_FUNC(sgemv,SGEMV)(const char *trans,
} else {
/* non-unit incr. */
iy = ky;
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
for(i=0;i<leny;i++,iy+=incy)
y[iy] = 0.0;
else
@@ -2373,14 +2329,14 @@ PLUMED_BLAS_F77_FUNC(sgemv,SGEMV)(const char *trans,
}
}
- if(fabs(alpha)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(alpha)<PLUMED_GMX_FLOAT_MIN)
return;
if(ch=='N') {
jx = kx;
if(incy==1) {
for(j=1;j<=n;j++,jx+=incx)
- if( fabs(x[jx-1])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(x[jx-1])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * x[jx-1];
for(i=1;i<=m;i++)
y[i-1] += temp * a[(j-1)*(lda)+(i-1)];
@@ -2388,7 +2344,7 @@ PLUMED_BLAS_F77_FUNC(sgemv,SGEMV)(const char *trans,
} else {
/* non-unit y incr. */
for(j=1;j<=n;j++,jx+=incx)
- if( fabs(x[jx-1])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(x[jx-1])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * x[jx-1];
iy = ky;
for(i=1;i<=m;i++,iy+=incy)
@@ -2420,7 +2376,7 @@ PLUMED_BLAS_F77_FUNC(sgemv,SGEMV)(const char *trans,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -2449,7 +2405,7 @@ PLUMED_BLAS_F77_FUNC(sger,SGER)(int *m__,
int lda = *lda__;
float alpha = *alpha__;
- if(m<=0 || n<=0 || fabs(alpha)<PLUMED_GMX_FLOAT_MIN)
+ if(m<=0 || n<=0 || std::abs(alpha)<PLUMED_GMX_FLOAT_MIN)
return;
if(incy>0)
@@ -2459,7 +2415,7 @@ PLUMED_BLAS_F77_FUNC(sger,SGER)(int *m__,
if(incx==1) {
for(j=0;j<n;j++,jy+=incy)
- if(fabs(y[jy])>PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(y[jy])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * y[jy];
for(i=0;i<m;i++)
a[j*(lda)+i] += temp*x[i];
@@ -2472,7 +2428,7 @@ PLUMED_BLAS_F77_FUNC(sger,SGER)(int *m__,
kx = incx * (1 - m);
for(j=0;j<n;j++,jy+=incy) {
- if(fabs(y[jy])>PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(y[jy])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * y[jy];
ix = kx;
for(i=0;i<m;i++,ix+=incx)
@@ -2484,7 +2440,7 @@ PLUMED_BLAS_F77_FUNC(sger,SGER)(int *m__,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -2519,7 +2475,7 @@ PLUMED_BLAS_F77_FUNC(snrm2,SNRM2)(int * n__,
max_ix = 1+(n-1)*(incx);
for(ix=1;ix<=max_ix;ix+=incx) {
t = x[ix-1];
- if(fabs(t)>PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(t)>PLUMED_GMX_FLOAT_MIN) {
absxi = (t>=0) ? t : (-t);
if(scale<absxi) {
t = scale/absxi;
@@ -2532,7 +2488,7 @@ PLUMED_BLAS_F77_FUNC(snrm2,SNRM2)(int * n__,
}
}
}
- return scale*sqrt(ssq);
+ return scale*std::sqrt(ssq);
}
@@ -2695,8 +2651,8 @@ PLUMED_BLAS_F77_FUNC(sswap,SSWAP)(int *n__,
}
}
-#include <math.h>
-#include <ctype.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -2715,7 +2671,7 @@ PLUMED_BLAS_F77_FUNC(ssymv,SSYMV)(const char *uplo,
float *y,
int *incy__)
{
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
int kx,ky,i,j,ix,iy,jx,jy;
float temp1,temp2;
@@ -2739,9 +2695,9 @@ PLUMED_BLAS_F77_FUNC(ssymv,SSYMV)(const char *uplo,
else
ky = 1 - (n -1)*(incy);
- if(fabs(beta-1.0)>PLUMED_GMX_FLOAT_EPS) {
+ if(std::abs(beta-1.0)>PLUMED_GMX_FLOAT_EPS) {
if(incy==1) {
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
for(i=1;i<=n;i++)
y[i-1] = 0.0;
else
@@ -2750,7 +2706,7 @@ PLUMED_BLAS_F77_FUNC(ssymv,SSYMV)(const char *uplo,
} else {
/* non-unit incr. */
iy = ky;
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
for(i=1;i<=n;i++) {
y[iy-1] = 0.0;
iy += incy;
@@ -2763,7 +2719,7 @@ PLUMED_BLAS_F77_FUNC(ssymv,SSYMV)(const char *uplo,
}
}
- if(fabs(alpha)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(alpha)<PLUMED_GMX_FLOAT_MIN)
return;
if(ch=='U') {
@@ -2836,8 +2792,8 @@ PLUMED_BLAS_F77_FUNC(ssymv,SSYMV)(const char *uplo,
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -2857,7 +2813,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2,SSYR2)(const char * uplo,
{
int kx,ky,ix,iy,jx,jy,j,i;
float temp1,temp2;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
int n = *n__;
int lda = *lda__;
@@ -2865,7 +2821,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2,SSYR2)(const char * uplo,
int incy = *incy__;
float alpha = *alpha__;
- if(n<=0 || fabs(alpha)<PLUMED_GMX_FLOAT_MIN || incx==0 || incy==0 ||
+ if(n<=0 || std::abs(alpha)<PLUMED_GMX_FLOAT_MIN || incx==0 || incy==0 ||
(ch != 'U' && ch != 'L'))
return;
@@ -2891,7 +2847,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2,SSYR2)(const char * uplo,
if(incx==1 && incy==1) {
/* Unit increments for both x and y */
for(j=1;j<=n;j++) {
- if( fabs(x[j-1])>PLUMED_GMX_FLOAT_MIN || fabs(y[j-1])>PLUMED_GMX_FLOAT_MIN ) {
+ if( std::abs(x[j-1])>PLUMED_GMX_FLOAT_MIN || std::abs(y[j-1])>PLUMED_GMX_FLOAT_MIN ) {
temp1 = alpha * y[j-1];
temp2 = alpha * x[j-1];
for(i=1;i<=j;i++)
@@ -2903,7 +2859,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2,SSYR2)(const char * uplo,
/* non-unit increments */
for(j=1;j<=n;j++) {
- if( fabs(x[jx-1])>PLUMED_GMX_FLOAT_MIN || fabs(y[jy-1])>PLUMED_GMX_FLOAT_MIN ) {
+ if( std::abs(x[jx-1])>PLUMED_GMX_FLOAT_MIN || std::abs(y[jy-1])>PLUMED_GMX_FLOAT_MIN ) {
temp1 = alpha * y[jy-1];
temp2 = alpha * x[jx-1];
ix = kx;
@@ -2923,7 +2879,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2,SSYR2)(const char * uplo,
if(incx==1 && incy==1) {
/* Unit increments for both x and y */
for(j=1;j<=n;j++) {
- if( fabs(x[j-1])>PLUMED_GMX_FLOAT_MIN || fabs(y[j-1])>PLUMED_GMX_FLOAT_MIN ) {
+ if( std::abs(x[j-1])>PLUMED_GMX_FLOAT_MIN || std::abs(y[j-1])>PLUMED_GMX_FLOAT_MIN ) {
temp1 = alpha * y[j-1];
temp2 = alpha * x[j-1];
for(i=j;i<=n;i++)
@@ -2935,7 +2891,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2,SSYR2)(const char * uplo,
/* non-unit increments */
for(j=1;j<=n;j++) {
- if( fabs(x[jx-1])>PLUMED_GMX_FLOAT_MIN || fabs(y[jy-1])>PLUMED_GMX_FLOAT_MIN ) {
+ if( std::abs(x[jx-1])>PLUMED_GMX_FLOAT_MIN || std::abs(y[jy-1])>PLUMED_GMX_FLOAT_MIN ) {
temp1 = alpha * y[jy-1];
temp2 = alpha * x[jx-1];
ix = jx;
@@ -2956,8 +2912,8 @@ PLUMED_BLAS_F77_FUNC(ssyr2,SSYR2)(const char * uplo,
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -2979,7 +2935,6 @@ PLUMED_BLAS_F77_FUNC(ssyr2k,SSYR2K)(const char *uplo,
int *ldc__)
{
char ch1,ch2;
- int nrowa;
int i,j,l;
float temp1,temp2;
@@ -2992,20 +2947,15 @@ PLUMED_BLAS_F77_FUNC(ssyr2k,SSYR2K)(const char *uplo,
float alpha = *alpha__;
float beta = *beta__;
- ch1 = toupper(*uplo);
- ch2 = toupper(*trans);
-
- if(ch2 == 'N')
- nrowa = n;
- else
- nrowa = k;
+ ch1 = std::toupper(*uplo);
+ ch2 = std::toupper(*trans);
- if(n==0 || ( ( fabs(alpha)<PLUMED_GMX_FLOAT_MIN || k==0 ) && fabs(beta-1.0)<PLUMED_GMX_FLOAT_EPS))
+ if(n==0 || ( ( std::abs(alpha)<PLUMED_GMX_FLOAT_MIN || k==0 ) && std::abs(beta-1.0)<PLUMED_GMX_FLOAT_EPS))
return;
- if(fabs(alpha)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(alpha)<PLUMED_GMX_FLOAT_MIN) {
if(ch1=='U') {
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
for(j=1;j<=n;j++)
for(i=1;i<=j;i++)
c[(j-1)*(ldc)+(i-1)] = 0.0;
@@ -3015,7 +2965,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2k,SSYR2K)(const char *uplo,
c[(j-1)*(ldc)+(i-1)] *= beta;
} else {
/* lower */
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
for(j=1;j<=n;j++)
for(i=j;i<=n;i++)
c[(j-1)*(ldc)+(i-1)] = 0.0;
@@ -3030,15 +2980,15 @@ PLUMED_BLAS_F77_FUNC(ssyr2k,SSYR2K)(const char *uplo,
if(ch2=='N') {
if(ch1=='U') {
for(j=1;j<=n;j++) {
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
for(i=1;i<=j;i++)
c[(j-1)*(ldc)+(i-1)] = 0.0;
- else if(fabs(beta-1.0)>PLUMED_GMX_FLOAT_EPS)
+ else if(std::abs(beta-1.0)>PLUMED_GMX_FLOAT_EPS)
for(i=1;i<=j;i++)
c[(j-1)*(ldc)+(i-1)] *= beta;
for(l=1;l<=k;l++) {
- if( fabs(a[(l-1)*(lda)+(j-1)])>PLUMED_GMX_FLOAT_MIN ||
- fabs(b[(l-1)*(ldb)+(j-1)])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(a[(l-1)*(lda)+(j-1)])>PLUMED_GMX_FLOAT_MIN ||
+ std::abs(b[(l-1)*(ldb)+(j-1)])>PLUMED_GMX_FLOAT_MIN) {
temp1 = alpha * b[(l-1)*(ldb)+(j-1)];
temp2 = alpha * a[(l-1)*(lda)+(j-1)];
for(i=1;i<=j;i++)
@@ -3051,15 +3001,15 @@ PLUMED_BLAS_F77_FUNC(ssyr2k,SSYR2K)(const char *uplo,
} else {
/* lower */
for(j=1;j<=n;j++) {
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
for(i=j;i<=n;i++)
c[(j-1)*(ldc)+(i-1)] = 0.0;
- else if(fabs(beta-1.0)>PLUMED_GMX_FLOAT_EPS)
+ else if(std::abs(beta-1.0)>PLUMED_GMX_FLOAT_EPS)
for(i=j;i<=n;i++)
c[(j-1)*(ldc)+(i-1)] *= beta;
for(l=1;l<=k;l++) {
- if( fabs(a[(l-1)*(lda)+(j-1)])>PLUMED_GMX_FLOAT_MIN ||
- fabs(b[(l-1)*(ldb)+(j-1)])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(a[(l-1)*(lda)+(j-1)])>PLUMED_GMX_FLOAT_MIN ||
+ std::abs(b[(l-1)*(ldb)+(j-1)])>PLUMED_GMX_FLOAT_MIN) {
temp1 = alpha * b[(l-1)*(ldb)+(j-1)];
temp2 = alpha * a[(l-1)*(lda)+(j-1)];
for(i=j;i<=n;i++)
@@ -3081,7 +3031,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2k,SSYR2K)(const char *uplo,
temp1 += a[(i-1)*(lda)+(l-1)] * b[(j-1)*(ldb)+(l-1)];
temp2 += b[(i-1)*(ldb)+(l-1)] * a[(j-1)*(lda)+(l-1)];
}
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
c[(j-1)*(ldc)+(i-1)] = alpha * (temp1 + temp2);
else
c[(j-1)*(ldc)+(i-1)] = beta * c[(j-1)*(ldc)+(i-1)] +
@@ -3097,7 +3047,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2k,SSYR2K)(const char *uplo,
temp1 += a[(i-1)*(lda)+(l-1)] * b[(j-1)*(ldb)+(l-1)];
temp2 += b[(i-1)*(ldb)+(l-1)] * a[(j-1)*(lda)+(l-1)];
}
- if(fabs(beta)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(beta)<PLUMED_GMX_FLOAT_MIN)
c[(j-1)*(ldc)+(i-1)] = alpha * (temp1 + temp2);
else
c[(j-1)*(ldc)+(i-1)] = beta * c[(j-1)*(ldc)+(i-1)] +
@@ -3109,7 +3059,7 @@ PLUMED_BLAS_F77_FUNC(ssyr2k,SSYR2K)(const char *uplo,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -3138,10 +3088,9 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
float alpha = *alpha__;
/* Local variables */
- int i__, j, k, info;
+ int i__, j, k;
float temp;
int lside;
- int nrowa;
int upper;
int nounit;
a_dim1 = lda;
@@ -3153,20 +3102,14 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
/* Function Body */
lside = (*side=='L' || *side=='l');
- if (lside) {
- nrowa = m;
- } else {
- nrowa = n;
- }
+
nounit = (*diag=='N' || *diag=='n');
upper = (*uplo=='U' || *uplo=='u');
- info = 0;
-
if (n == 0) {
return;
}
- if (fabs(alpha)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(alpha)<PLUMED_GMX_FLOAT_MIN) {
i__1 = n;
for (j = 1; j <= i__1; ++j) {
i__2 = m;
@@ -3183,7 +3126,7 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
for (j = 1; j <= i__1; ++j) {
i__2 = m;
for (k = 1; k <= i__2; ++k) {
- if ( fabs(b[k + j * b_dim1])>PLUMED_GMX_FLOAT_MIN) {
+ if ( std::abs(b[k + j * b_dim1])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * b[k + j * b_dim1];
i__3 = k - 1;
for (i__ = 1; i__ <= i__3; ++i__) {
@@ -3201,7 +3144,7 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
i__1 = n;
for (j = 1; j <= i__1; ++j) {
for (k = m; k >= 1; --k) {
- if (fabs(b[k + j * b_dim1])>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(b[k + j * b_dim1])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * b[k + j * b_dim1];
b[k + j * b_dim1] = temp;
if (nounit) {
@@ -3266,7 +3209,7 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
}
i__1 = j - 1;
for (k = 1; k <= i__1; ++k) {
- if ( fabs(a[k + j * a_dim1])>PLUMED_GMX_FLOAT_MIN) {
+ if ( std::abs(a[k + j * a_dim1])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * a[k + j * a_dim1];
i__2 = m;
for (i__ = 1; i__ <= i__2; ++i__) {
@@ -3289,7 +3232,7 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
}
i__2 = n;
for (k = j + 1; k <= i__2; ++k) {
- if ( fabs(a[k + j * a_dim1])>PLUMED_GMX_FLOAT_MIN) {
+ if ( std::abs(a[k + j * a_dim1])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * a[k + j * a_dim1];
i__3 = m;
for (i__ = 1; i__ <= i__3; ++i__) {
@@ -3307,7 +3250,7 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
for (k = 1; k <= i__1; ++k) {
i__2 = k - 1;
for (j = 1; j <= i__2; ++j) {
- if ( fabs(a[j + k * a_dim1])>PLUMED_GMX_FLOAT_MIN ) {
+ if ( std::abs(a[j + k * a_dim1])>PLUMED_GMX_FLOAT_MIN ) {
temp = alpha * a[j + k * a_dim1];
i__3 = m;
for (i__ = 1; i__ <= i__3; ++i__) {
@@ -3320,7 +3263,7 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
if (nounit) {
temp *= a[k + k * a_dim1];
}
- if ( fabs(temp-1.0)>PLUMED_GMX_FLOAT_EPS) {
+ if ( std::abs(temp-1.0)>PLUMED_GMX_FLOAT_EPS) {
i__2 = m;
for (i__ = 1; i__ <= i__2; ++i__) {
b[i__ + k * b_dim1] = temp * b[i__ + k * b_dim1];
@@ -3331,7 +3274,7 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
for (k = n; k >= 1; --k) {
i__1 = n;
for (j = k + 1; j <= i__1; ++j) {
- if ( fabs(a[j + k * a_dim1])>PLUMED_GMX_FLOAT_MIN) {
+ if ( std::abs(a[j + k * a_dim1])>PLUMED_GMX_FLOAT_MIN) {
temp = alpha * a[j + k * a_dim1];
i__2 = m;
for (i__ = 1; i__ <= i__2; ++i__) {
@@ -3344,7 +3287,7 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
if (nounit) {
temp *= a[k + k * a_dim1];
}
- if ( fabs(temp-1.0)>PLUMED_GMX_FLOAT_EPS) {
+ if ( std::abs(temp-1.0)>PLUMED_GMX_FLOAT_EPS) {
i__1 = m;
for (i__ = 1; i__ <= i__1; ++i__) {
b[i__ + k * b_dim1] = temp * b[i__ + k * b_dim1];
@@ -3362,7 +3305,7 @@ PLUMED_BLAS_F77_FUNC(strmm,STRMM)(const char *side,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -3381,7 +3324,7 @@ PLUMED_BLAS_F77_FUNC(strmv,STRMV)(const char *uplo,
{
int a_dim1, a_offset, i__1, i__2;
- int i__, j, ix, jx, kx, info;
+ int i__, j, ix, jx, kx;
float temp;
int nounit;
@@ -3394,8 +3337,6 @@ PLUMED_BLAS_F77_FUNC(strmv,STRMV)(const char *uplo,
a -= a_offset;
--x;
- info = 0;
-
if (n == 0) {
return;
}
@@ -3414,7 +3355,7 @@ PLUMED_BLAS_F77_FUNC(strmv,STRMV)(const char *uplo,
if (incx == 1) {
i__1 = n;
for (j = 1; j <= i__1; ++j) {
- if (fabs(x[j])>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(x[j])>PLUMED_GMX_FLOAT_MIN) {
temp = x[j];
i__2 = j - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
@@ -3429,7 +3370,7 @@ PLUMED_BLAS_F77_FUNC(strmv,STRMV)(const char *uplo,
jx = kx;
i__1 = n;
for (j = 1; j <= i__1; ++j) {
- if (fabs(x[jx])>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(x[jx])>PLUMED_GMX_FLOAT_MIN) {
temp = x[jx];
ix = kx;
i__2 = j - 1;
@@ -3447,7 +3388,7 @@ PLUMED_BLAS_F77_FUNC(strmv,STRMV)(const char *uplo,
} else {
if (incx == 1) {
for (j = n; j >= 1; --j) {
- if (fabs(x[j])>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(x[j])>PLUMED_GMX_FLOAT_MIN) {
temp = x[j];
i__1 = j + 1;
for (i__ = n; i__ >= i__1; --i__) {
@@ -3462,7 +3403,7 @@ PLUMED_BLAS_F77_FUNC(strmv,STRMV)(const char *uplo,
kx += (n - 1) * incx;
jx = kx;
for (j = n; j >= 1; --j) {
- if (fabs(x[jx])>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(x[jx])>PLUMED_GMX_FLOAT_MIN) {
temp = x[jx];
ix = kx;
i__1 = j + 1;
@@ -3550,8 +3491,8 @@ PLUMED_BLAS_F77_FUNC(strmv,STRMV)(const char *uplo,
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "blas.h"
@@ -3571,10 +3512,10 @@ PLUMED_BLAS_F77_FUNC(strsm,STRSM)(const char * side,
float *b,
int * ldb__)
{
- const char xside = toupper(*side);
- const char xuplo = toupper(*uplo);
- const char xtrans = toupper(*transa);
- const char xdiag = toupper(*diag);
+ const char xside = std::toupper(*side);
+ const char xuplo = std::toupper(*uplo);
+ const char xtrans = std::toupper(*transa);
+ const char xdiag = std::toupper(*diag);
int i,j,k;
float temp;
@@ -3588,7 +3529,7 @@ PLUMED_BLAS_F77_FUNC(strsm,STRSM)(const char * side,
return;
- if(fabs(alpha)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(alpha)<PLUMED_GMX_FLOAT_MIN) {
for(j=0;j<n;j++)
for(i=0;i<m;i++)
b[j*(ldb)+i] = 0.0;
@@ -3602,12 +3543,12 @@ PLUMED_BLAS_F77_FUNC(strsm,STRSM)(const char * side,
if(xuplo=='U') {
/* upper */
for(j=0;j<n;j++) {
- if(fabs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS) {
+ if(std::abs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS) {
for(i=0;i<m;i++)
b[j*(ldb)+i] *= alpha;
}
for(k=m-1;k>=0;k--) {
- if( fabs(b[j*(ldb)+k])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(b[j*(ldb)+k])>PLUMED_GMX_FLOAT_MIN) {
if(xdiag=='N')
b[j*(ldb)+k] /= a[k*(lda)+k];
for(i=0;i<k;i++)
@@ -3618,11 +3559,11 @@ PLUMED_BLAS_F77_FUNC(strsm,STRSM)(const char * side,
} else {
/* lower */
for(j=0;j<n;j++) {
- if(fabs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
+ if(std::abs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
for(i=0;i<m;i++)
b[j*(ldb)+i] *= alpha;
for(k=0;k<m;k++) {
- if( fabs(b[j*(ldb)+k])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(b[j*(ldb)+k])>PLUMED_GMX_FLOAT_MIN) {
if(xdiag=='N')
b[j*(ldb)+k] /= a[k*(lda)+k];
for(i=k+1;i<m;i++)
@@ -3666,11 +3607,11 @@ PLUMED_BLAS_F77_FUNC(strsm,STRSM)(const char * side,
if(xuplo=='U') {
/* upper */
for(j=0;j<n;j++) {
- if(fabs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
+ if(std::abs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
for(i=0;i<m;i++)
b[j*(ldb)+i] *= alpha;
for(k=0;k<j;k++) {
- if( fabs(a[j*(lda)+k])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(a[j*(lda)+k])>PLUMED_GMX_FLOAT_MIN) {
for(i=0;i<m;i++)
b[j*(ldb)+i] -= a[j*(lda)+k]*b[k*(ldb)+i];
}
@@ -3684,11 +3625,11 @@ PLUMED_BLAS_F77_FUNC(strsm,STRSM)(const char * side,
} else {
/* lower */
for(j=n-1;j>=0;j--) {
- if(fabs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
+ if(std::abs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
for(i=0;i<m;i++)
b[j*(ldb)+i] *= alpha;
for(k=j+1;k<n;k++) {
- if( fabs(a[j*(lda)+k])>PLUMED_GMX_FLOAT_MIN ) {
+ if( std::abs(a[j*(lda)+k])>PLUMED_GMX_FLOAT_MIN ) {
for(i=0;i<m;i++)
b[j*(ldb)+i] -= a[j*(lda)+k]*b[k*(ldb)+i];
}
@@ -3711,13 +3652,13 @@ PLUMED_BLAS_F77_FUNC(strsm,STRSM)(const char * side,
b[k*(ldb)+i] *= temp;
}
for(j=0;j<k;j++) {
- if( fabs(a[k*(lda)+j])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(a[k*(lda)+j])>PLUMED_GMX_FLOAT_MIN) {
temp = a[k*(lda)+j];
for(i=0;i<m;i++)
b[j*(ldb)+i] -= temp * b[k*(ldb)+i];
}
}
- if(fabs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
+ if(std::abs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
for(i=0;i<m;i++)
b[k*(ldb)+i] *= alpha;
}
@@ -3730,13 +3671,13 @@ PLUMED_BLAS_F77_FUNC(strsm,STRSM)(const char * side,
b[k*(ldb)+i] *= temp;
}
for(j=k+1;j<n;j++) {
- if( fabs(a[k*(lda)+j])>PLUMED_GMX_FLOAT_MIN) {
+ if( std::abs(a[k*(lda)+j])>PLUMED_GMX_FLOAT_MIN) {
temp = a[k*(lda)+j];
for(i=0;i<m;i++)
b[j*(ldb)+i] -= temp * b[k*(ldb)+i];
}
}
- if(fabs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
+ if(std::abs(alpha-1.0)>PLUMED_GMX_FLOAT_EPS)
for(i=0;i<m;i++)
b[k*(ldb)+i] *= alpha;
}
diff --git a/src/blas/import.sh b/src/blas/import.sh
index 1a3e3117fc5a5b755dabfd3ed24dd36a489a271c..2eb9d24e8f553e0b5ced86e1b42006645678aa92 100755
--- a/src/blas/import.sh
+++ b/src/blas/import.sh
@@ -85,7 +85,7 @@ EOF
{
echo "#if ! defined (__PLUMED_HAS_EXTERNAL_BLAS)"
-for file in "$GRO"/src/gromacs/linearalgebra/gmx_blas/*.c
+for file in "$GRO"/src/gromacs/linearalgebra/gmx_blas/*.cpp
do
cat "$file" |
sed 's|"gromacs/utility/real.h"|"real.h"|' |
diff --git a/src/lapack/import.sh b/src/lapack/import.sh
index 183e9eb1dbf45dc8812fcda829716916902add8b..a6d7e0f4a57a8d985898ef268a4ba06be44f9289 100755
--- a/src/lapack/import.sh
+++ b/src/lapack/import.sh
@@ -83,7 +83,7 @@ EOF
{
echo "#if ! defined(__PLUMED_HAS_EXTERNAL_LAPACK)"
-for file in "$GRO"/src/gromacs/linearalgebra/gmx_lapack/*.c
+for file in "$GRO"/src/gromacs/linearalgebra/gmx_lapack/*.cpp
do
cat "$file" |
sed 's|"gromacs/utility/real.h"|"real.h"|' |
diff --git a/src/lapack/lapack.cpp b/src/lapack/lapack.cpp
index 29cb86375bfb2df45d88cf87f4fe5027f4fb34ec..00f061bf4e3bd3ced8fef83550119064f0ac4ec5 100644
--- a/src/lapack/lapack.cpp
+++ b/src/lapack/lapack.cpp
@@ -22,8 +22,8 @@ better idea to use the full reference implementation.
Erik Lindahl, 2008-10-07.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#if ! defined(__PLUMED_HAS_EXTERNAL_LAPACK)
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -119,7 +119,7 @@ PLUMED_BLAS_F77_FUNC(dbdsdc,DBDSDC)(const char *uplo,
u[u_dim1 + 1] = (d__[1]>0) ? 1.0 : -1.0;
vt[vt_dim1 + 1] = 1.;
}
- d__[1] = fabs(d__[1]);
+ d__[1] = std::abs(d__[1]);
return;
}
nm1 = *n - 1;
@@ -177,7 +177,7 @@ PLUMED_BLAS_F77_FUNC(dbdsdc,DBDSDC)(const char *uplo,
}
orgnrm = PLUMED_BLAS_F77_FUNC(dlanst,DLANST)("M", n, &d__[1], &e[1]);
- if ( fabs(orgnrm)<PLUMED_GMX_DOUBLE_MIN) {
+ if ( std::abs(orgnrm)<PLUMED_GMX_DOUBLE_MIN) {
return;
}
PLUMED_BLAS_F77_FUNC(dlascl,DLASCL)("G", &c_0, &c_0, &orgnrm, &one, n, &c_1, &d__[1], n, &ierr);
@@ -185,8 +185,8 @@ PLUMED_BLAS_F77_FUNC(dbdsdc,DBDSDC)(const char *uplo,
eps = PLUMED_GMX_DOUBLE_EPS;
- mlvl = (int) (log((double) (*n) / (double) (smlsiz + 1)) /
- log(2.)) + 1;
+ mlvl = (int) (std::log((double) (*n) / (double) (smlsiz + 1)) /
+ std::log(2.)) + 1;
smlszp = smlsiz + 1;
if (icompq == 1) {
@@ -208,7 +208,7 @@ PLUMED_BLAS_F77_FUNC(dbdsdc,DBDSDC)(const char *uplo,
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(d__[i__]) < eps)
+ if (std::abs(d__[i__]) < eps)
d__[i__] = (d__[i__]>0) ? eps : -eps;
}
@@ -217,10 +217,10 @@ PLUMED_BLAS_F77_FUNC(dbdsdc,DBDSDC)(const char *uplo,
i__1 = nm1;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(e[i__]) < eps || i__ == nm1) {
+ if (std::abs(e[i__]) < eps || i__ == nm1) {
if (i__ < nm1) {
nsize = i__ - start + 1;
- } else if (fabs(e[i__]) >= eps) {
+ } else if (std::abs(e[i__]) >= eps) {
nsize = *n - start + 1;
} else {
nsize = i__ - start + 1;
@@ -231,7 +231,7 @@ PLUMED_BLAS_F77_FUNC(dbdsdc,DBDSDC)(const char *uplo,
q[*n + (qstart - 1) * *n] = (d__[*n]>0) ? 1.0 : -1.0;
q[*n + (smlsiz + qstart - 1) * *n] = 1.;
}
- d__[*n] = fabs(d__[*n]);
+ d__[*n] = std::abs(d__[*n]);
}
if (icompq == 2) {
PLUMED_BLAS_F77_FUNC(dlasd0,DLASD0)(&nsize, &sqre, &d__[start], &e[start],
@@ -301,8 +301,8 @@ L40:
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -330,7 +330,7 @@ PLUMED_BLAS_F77_FUNC(dbdsqr,DBDSQR)(const char *uplo,
double *work,
int *info)
{
- const char xuplo = toupper(*uplo);
+ const char xuplo = std::toupper(*uplo);
int c_dim1, c_offset, u_dim1, u_offset, vt_dim1, vt_offset, i__1,
i__2;
double r__1, r__2, r__3, r__4;
@@ -363,9 +363,8 @@ PLUMED_BLAS_F77_FUNC(dbdsqr,DBDSQR)(const char *uplo,
double sminoa;
double thresh;
int rotate;
- double sminlo, tolmul;
+ double tolmul;
int itmp1,itmp2;
- double ftmp;
--d__;
--e;
@@ -449,43 +448,43 @@ PLUMED_BLAS_F77_FUNC(dbdsqr,DBDSQR)(const char *uplo,
}
}
- r__3 = 100.f, r__4 = pow(PLUMED_GMX_DOUBLE_EPS,c_b15);
+ r__3 = 100.f, r__4 = std::pow(PLUMED_GMX_DOUBLE_EPS,c_b15);
r__1 = 10.f, r__2 = (r__3<r__4) ? r__3 : r__4;
tolmul = (r__1>r__2) ? r__1 : r__2;
tol = tolmul * eps;
smax = 0.f;
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
- r__2 = smax, r__3 = (r__1 = d__[i__], fabs(r__1));
+ r__2 = smax, r__3 = (r__1 = d__[i__], std::abs(r__1));
smax = (r__2>r__3) ? r__2 : r__3;
}
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
- r__2 = smax, r__3 = (r__1 = e[i__], fabs(r__1));
+ r__2 = smax, r__3 = (r__1 = e[i__], std::abs(r__1));
smax = (r__2>r__3) ? r__2 : r__3;
}
sminl = 0.f;
if (tol >= 0.f) {
- sminoa = fabs(d__[1]);
+ sminoa = std::abs(d__[1]);
if (sminoa == 0.f) {
goto L50;
}
mu = sminoa;
i__1 = *n;
for (i__ = 2; i__ <= i__1; ++i__) {
- mu = (r__2 = d__[i__], fabs(r__2)) * (mu / (mu + (r__1 = e[i__ -
- 1], fabs(r__1))));
+ mu = (r__2 = d__[i__], std::abs(r__2)) * (mu / (mu + (r__1 = e[i__ -
+ 1], std::abs(r__1))));
sminoa = (sminoa<mu) ? sminoa : mu;
if (sminoa == 0.f) {
goto L50;
}
}
L50:
- sminoa /= sqrt((double) (*n));
+ sminoa /= std::sqrt((double) (*n));
r__1 = tol * sminoa, r__2 = *n * 6 * *n * unfl;
thresh = (r__1>r__2) ? r__1 : r__2;
} else {
- r__1 = fabs(tol) * smax, r__2 = *n * 6 * *n * unfl;
+ r__1 = std::abs(tol) * smax, r__2 = *n * 6 * *n * unfl;
thresh = (r__1>r__2) ? r__1 : r__2;
}
maxit = *n * 6 * *n;
@@ -503,16 +502,16 @@ L60:
goto L200;
}
- if (tol < 0.f && (r__1 = d__[m], fabs(r__1)) <= thresh) {
+ if (tol < 0.f && (r__1 = d__[m], std::abs(r__1)) <= thresh) {
d__[m] = 0.f;
}
- smax = (r__1 = d__[m], fabs(r__1));
+ smax = (r__1 = d__[m], std::abs(r__1));
smin = smax;
i__1 = m - 1;
for (lll = 1; lll <= i__1; ++lll) {
ll = m - lll;
- abss = (r__1 = d__[ll], fabs(r__1));
- abse = (r__1 = e[ll], fabs(r__1));
+ abss = (r__1 = d__[ll], std::abs(r__1));
+ abse = (r__1 = e[ll], std::abs(r__1));
if (tol < 0.f && abss <= thresh) {
d__[ll] = 0.f;
}
@@ -555,7 +554,7 @@ L90:
goto L60;
}
if (ll > oldm || m < oldll) {
- if ((r__1 = d__[ll], fabs(r__1)) >= (r__2 = d__[m], fabs(r__2))) {
+ if ((r__1 = d__[ll], std::abs(r__1)) >= (r__2 = d__[m], std::abs(r__2))) {
idir = 1;
} else {
idir = 2;
@@ -563,44 +562,42 @@ L90:
}
if (idir == 1) {
- if( (fabs(e[m-1]) <= fabs(tol) * fabs(d__[m])) ||
- (tol<0.0 && fabs(e[m-1])<=thresh)) {
+ if( (std::abs(e[m-1]) <= std::abs(tol) * std::abs(d__[m])) ||
+ (tol<0.0 && std::abs(e[m-1])<=thresh)) {
e[m - 1] = 0.f;
goto L60;
}
if (tol >= 0.f) {
- mu = (r__1 = d__[ll], fabs(r__1));
+ mu = (r__1 = d__[ll], std::abs(r__1));
sminl = mu;
i__1 = m - 1;
for (lll = ll; lll <= i__1; ++lll) {
- if ((r__1 = e[lll], fabs(r__1)) <= tol * mu) {
+ if ((r__1 = e[lll], std::abs(r__1)) <= tol * mu) {
e[lll] = 0.f;
goto L60;
}
- sminlo = sminl;
- mu = (r__2 = d__[lll + 1], fabs(r__2)) * (mu / (mu + (r__1 =
- e[lll], fabs(r__1))));
+ mu = (r__2 = d__[lll + 1], std::abs(r__2)) * (mu / (mu + (r__1 =
+ e[lll], std::abs(r__1))));
sminl = (sminl<mu) ? sminl : mu;
}
}
} else {
- if( (fabs(e[ll]) <= fabs(tol)*fabs(d__[ll])) ||
- (tol<0.0 && fabs(e[ll])<=thresh)) {
+ if( (std::abs(e[ll]) <= std::abs(tol)*std::abs(d__[ll])) ||
+ (tol<0.0 && std::abs(e[ll])<=thresh)) {
e[ll] = 0.f;
goto L60;
}
if (tol >= 0.f) {
- mu = (r__1 = d__[m], fabs(r__1));
+ mu = (r__1 = d__[m], std::abs(r__1));
sminl = mu;
i__1 = ll;
for (lll = m - 1; lll >= i__1; --lll) {
- if ((r__1 = e[lll], fabs(r__1)) <= tol * mu) {
+ if ((r__1 = e[lll], std::abs(r__1)) <= tol * mu) {
e[lll] = 0.f;
goto L60;
}
- sminlo = sminl;
- mu = (r__2 = d__[lll], fabs(r__2)) * (mu / (mu + (r__1 = e[
- lll], fabs(r__1))));
+ mu = (r__2 = d__[lll], std::abs(r__2)) * (mu / (mu + (r__1 = e[
+ lll], std::abs(r__1))));
sminl = (sminl<mu) ? sminl : mu;
}
}
@@ -613,10 +610,10 @@ L90:
shift = 0.f;
} else {
if (idir == 1) {
- sll = (r__1 = d__[ll], fabs(r__1));
+ sll = (r__1 = d__[ll], std::abs(r__1));
PLUMED_BLAS_F77_FUNC(dlas2,DLAS2)(&d__[m - 1], &e[m - 1], &d__[m], &shift, &r__);
} else {
- sll = (r__1 = d__[m], fabs(r__1));
+ sll = (r__1 = d__[m], std::abs(r__1));
PLUMED_BLAS_F77_FUNC(dlas2,DLAS2)(&d__[ll], &e[ll], &d__[ll + 1], &shift, &r__);
}
if (sll > 0.f) {
@@ -664,7 +661,7 @@ L90:
PLUMED_BLAS_F77_FUNC(dlasr,DLASR)("L", "V", "F", &i__1, ncc, &work[nm12 + 1], &work[nm13
+ 1], &c__[ll + c_dim1], ldc);
}
- if ((r__1 = e[m - 1], fabs(r__1)) <= thresh) {
+ if ((r__1 = e[m - 1], std::abs(r__1)) <= thresh) {
e[m - 1] = 0.f;
}
} else {
@@ -703,14 +700,14 @@ L90:
PLUMED_BLAS_F77_FUNC(dlasr,DLASR)("L", "V", "B", &i__1, ncc, &work[1], &work[*n], &c__[
ll + c_dim1], ldc);
}
- if ((r__1 = e[ll], fabs(r__1)) <= thresh) {
+ if ((r__1 = e[ll], std::abs(r__1)) <= thresh) {
e[ll] = 0.f;
}
}
} else {
if (idir == 1) {
- f = ((r__1 = d__[ll], fabs(r__1)) - shift) * ( ((d__[ll] > 0) ? c_b49 : -c_b49) + shift / d__[ll]);
+ f = ((r__1 = d__[ll], std::abs(r__1)) - shift) * ( ((d__[ll] > 0) ? c_b49 : -c_b49) + shift / d__[ll]);
g = e[ll];
i__1 = m - 1;
for (i__ = ll; i__ <= i__1; ++i__) {
@@ -752,12 +749,12 @@ L90:
PLUMED_BLAS_F77_FUNC(dlasr,DLASR)("L", "V", "F", &i__1, ncc, &work[nm12 + 1], &work[nm13
+ 1], &c__[ll + c_dim1], ldc);
}
- if ((r__1 = e[m - 1], fabs(r__1)) <= thresh) {
+ if ((r__1 = e[m - 1], std::abs(r__1)) <= thresh) {
e[m - 1] = 0.f;
}
} else {
- f = ((r__1 = d__[m], fabs(r__1)) - shift) * ( ((d__[m] > 0) ? c_b49 : -c_b49) + shift / d__[m]);
+ f = ((r__1 = d__[m], std::abs(r__1)) - shift) * ( ((d__[m] > 0) ? c_b49 : -c_b49) + shift / d__[m]);
g = e[m - 1];
i__1 = ll + 1;
for (i__ = m; i__ >= i__1; --i__) {
@@ -784,7 +781,7 @@ L90:
}
e[ll] = f;
- if ((r__1 = e[ll], fabs(r__1)) <= thresh) {
+ if ((r__1 = e[ll], std::abs(r__1)) <= thresh) {
e[ll] = 0.f;
}
if (*ncvt > 0) {
@@ -922,7 +919,6 @@ PLUMED_BLAS_F77_FUNC(dgebd2,DGEBD2)(int *m,
for(i=0;i<*m;i++) {
i1 = *n - i;
i2 = ( (i+1) < (*n-1)) ? (i+1) : (*n-1);
- i3 = 1;
PLUMED_BLAS_F77_FUNC(dlarfg,DLARFG)(&i1,&(a[i*(*lda)+i]),&(a[i2*(*lda)+i]),lda,&(taup[i]));
d[i] = a[i*(*lda)+i];
a[i*(*lda)+i] = 1.0;
@@ -1145,7 +1141,7 @@ PLUMED_BLAS_F77_FUNC(dgelq2,DGELQ2)(int *m,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -1392,7 +1388,7 @@ PLUMED_BLAS_F77_FUNC(dgeqrf,DGEQRF)(int *m,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -1428,14 +1424,13 @@ PLUMED_BLAS_F77_FUNC(dgesdd,DGESDD)(const char *jobz,
double anrm;
int idum[1], ierr, itau;
int minmn, wrkbl, itaup, itauq, mnthr;
- int wntqa;
int nwork;
- int wntqn, wntqo, wntqs;
+ int wntqn;
int bdspac;
double bignum;
- int minwrk, ldwrku, maxwrk, ldwkvt;
+ int ldwrku, maxwrk, ldwkvt;
double smlnum,minval, safemin;
- int wntqas, lquery;
+ int lquery;
int c__0 = 0;
int c__1 = 1;
double zero = 0.0;
@@ -1458,13 +1453,8 @@ PLUMED_BLAS_F77_FUNC(dgesdd,DGESDD)(const char *jobz,
*info = 0;
minmn = (*m < *n) ? *m : *n;
mnthr = (int) (minmn * 11. / 6.);
- wntqa = (*jobz=='a' || *jobz=='A');
- wntqs = (*jobz=='s' || *jobz=='S');
- wntqas = wntqa || wntqs;
wntqn = (*jobz=='o' || *jobz=='O');
- wntqo = (*jobz=='n' || *jobz=='N');
- minwrk = 1;
maxwrk = 1;
lquery = *lwork == -1;
@@ -1482,7 +1472,6 @@ PLUMED_BLAS_F77_FUNC(dgesdd,DGESDD)(const char *jobz,
wrkbl = *n * 67;
i__1 = wrkbl, i__2 = bdspac + *n;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = bdspac + *n;
} else {
wrkbl = *n * 67;
@@ -1491,7 +1480,6 @@ PLUMED_BLAS_F77_FUNC(dgesdd,DGESDD)(const char *jobz,
i__1 = wrkbl, i__2 = bdspac + *n * 3;
wrkbl = (i__1 > i__2) ? i__1 : i__2;
maxwrk = wrkbl + *n * *n;
- minwrk = bdspac + *n * *n + *n * 3;
}
} else {
@@ -1499,11 +1487,9 @@ PLUMED_BLAS_F77_FUNC(dgesdd,DGESDD)(const char *jobz,
if (wntqn) {
i__1 = wrkbl, i__2 = bdspac + *n * 3;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = *n * 3 + ((*m > bdspac) ? *m : bdspac);
} else {
i__1 = maxwrk, i__2 = bdspac + *n * 3;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = *n * 3 + ((*m > bdspac) ? *m : bdspac);
}
}
} else {
@@ -1519,7 +1505,6 @@ PLUMED_BLAS_F77_FUNC(dgesdd,DGESDD)(const char *jobz,
wrkbl = *m * 67;
i__1 = wrkbl, i__2 = bdspac + *m;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = bdspac + *m;
} else {
wrkbl = *m * 67;
@@ -1529,18 +1514,15 @@ PLUMED_BLAS_F77_FUNC(dgesdd,DGESDD)(const char *jobz,
i__1 = wrkbl, i__2 = bdspac + *m * 3;
wrkbl = (i__1 > i__2) ? i__1 : i__2;
maxwrk = wrkbl + *m * *m;
- minwrk = bdspac + *m * *m + *m * 3;
}
} else {
wrkbl = *m * 3 + (*m + *n*32);
if (wntqn) {
i__1 = wrkbl, i__2 = bdspac + *m * 3;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = *m * 3 + ((*m > bdspac) ? *m : bdspac);
} else {
i__1 = wrkbl, i__2 = bdspac + *m * 3;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = *m * 3 + ((*m > bdspac) ? *m : bdspac);
}
}
}
@@ -1563,7 +1545,7 @@ PLUMED_BLAS_F77_FUNC(dgesdd,DGESDD)(const char *jobz,
eps = PLUMED_GMX_DOUBLE_EPS;
minval = PLUMED_GMX_DOUBLE_MIN;
safemin = minval / eps;
- smlnum = sqrt(safemin) / eps;
+ smlnum = std::sqrt(safemin) / eps;
bignum = 1. / smlnum;
@@ -1829,7 +1811,7 @@ PLUMED_BLAS_F77_FUNC(dgesdd,DGESDD)(const char *jobz,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -1849,10 +1831,9 @@ PLUMED_BLAS_F77_FUNC(dgetf2,DGETF2)(int *m,
int *info)
{
int j,jp,k,t1,t2,t3;
- double one,minusone;
+ double minusone;
double tmp;
- one = 1.0;
minusone = -1.0;
if(*m<=0 || *n<=0)
@@ -1864,7 +1845,7 @@ PLUMED_BLAS_F77_FUNC(dgetf2,DGETF2)(int *m,
t2 = 1;
jp = j - 1 + PLUMED_BLAS_F77_FUNC(idamax,IDAMAX)(&t1,&(a[(j-1)*(*lda)+(j-1)]),&t2);
ipiv[j-1] = jp;
- if( fabs(a[(j-1)*(*lda)+(jp-1)])>PLUMED_GMX_DOUBLE_MIN ) {
+ if( std::abs(a[(j-1)*(*lda)+(jp-1)])>PLUMED_GMX_DOUBLE_MIN ) {
if(jp != j)
PLUMED_BLAS_F77_FUNC(dswap,DSWAP)(n,&(a[ j-1 ]),lda,&(a[ jp-1 ]),lda);
@@ -2167,7 +2148,7 @@ PLUMED_BLAS_F77_FUNC(dgetrs,DGETRS)(const char *trans,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -2419,7 +2400,7 @@ PLUMED_BLAS_F77_FUNC(dlabrd,DLABRD)(int *m,
}
}
-#include<ctype.h>
+#include <cctype>
#include "lapack.h"
/* LAPACK */
@@ -2437,7 +2418,7 @@ PLUMED_BLAS_F77_FUNC(dlacpy,DLACPY)(const char *uplo,
int *ldb)
{
int i,j,minjm;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
if(ch=='U') {
for(j=0;j<*n;j++) {
@@ -2459,7 +2440,7 @@ PLUMED_BLAS_F77_FUNC(dlacpy,DLACPY)(const char *uplo,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
@@ -2480,10 +2461,10 @@ PLUMED_BLAS_F77_FUNC(dlae2,DLAE2)(double *a,
sm = *a + *c__;
df = *a - *c__;
- adf = fabs(df);
+ adf = std::abs(df);
tb = *b + *b;
- ab = fabs(tb);
- if (fabs(*a) > fabs(*c__)) {
+ ab = std::abs(tb);
+ if (std::abs(*a) > std::abs(*c__)) {
acmx = *a;
acmn = *c__;
} else {
@@ -2492,13 +2473,13 @@ PLUMED_BLAS_F77_FUNC(dlae2,DLAE2)(double *a,
}
if (adf > ab) {
d__1 = ab / adf;
- rt = adf * sqrt(d__1 * d__1 + 1.);
+ rt = adf * std::sqrt(d__1 * d__1 + 1.);
} else if (adf < ab) {
d__1 = adf / ab;
- rt = ab * sqrt(d__1 * d__1 + 1.);
+ rt = ab * std::sqrt(d__1 * d__1 + 1.);
} else {
- rt = ab * sqrt(2.);
+ rt = ab * std::sqrt(2.);
}
if (sm < 0.) {
*rt1 = (sm - rt) * .5;
@@ -2517,7 +2498,7 @@ PLUMED_BLAS_F77_FUNC(dlae2,DLAE2)(double *a,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -2582,7 +2563,7 @@ PLUMED_BLAS_F77_FUNC(dlaebz,DLAEBZ)(int *ijob,
for (ji = 1; ji <= i__1; ++ji) {
for (jp = 1; jp <= 2; ++jp) {
tmp1 = d__[1] - ab[ji + jp * ab_dim1];
- if (fabs(tmp1) < *pivmin) {
+ if (std::abs(tmp1) < *pivmin) {
tmp1 = -(*pivmin);
}
nab[ji + jp * nab_dim1] = 0;
@@ -2593,7 +2574,7 @@ PLUMED_BLAS_F77_FUNC(dlaebz,DLAEBZ)(int *ijob,
i__2 = *n;
for (j = 2; j <= i__2; ++j) {
tmp1 = d__[j] - e2[j - 1] / tmp1 - ab[ji + jp * ab_dim1];
- if (fabs(tmp1) < *pivmin) {
+ if (std::abs(tmp1) < *pivmin) {
tmp1 = -(*pivmin);
}
if (tmp1 <= 0.) {
@@ -2770,9 +2751,9 @@ PLUMED_BLAS_F77_FUNC(dlaebz,DLAEBZ)(int *ijob,
kfnew = kf;
i__2 = kl;
for (ji = kf; ji <= i__2; ++ji) {
- tmp1 = fabs(ab[ji + (ab_dim1 << 1)] - ab[ji + ab_dim1]);
- d__3 = fabs(ab[ji + (ab_dim1 << 1)]);
- d__4 = fabs(ab[ji + ab_dim1]);
+ tmp1 = std::abs(ab[ji + (ab_dim1 << 1)] - ab[ji + ab_dim1]);
+ d__3 = std::abs(ab[ji + (ab_dim1 << 1)]);
+ d__4 = std::abs(ab[ji + ab_dim1]);
tmp2 = (d__3>d__4) ? d__3 : d__4;
d__1 = (*abstol>*pivmin) ? *abstol : *pivmin;
d__2 = *reltol * tmp2;
@@ -2826,7 +2807,7 @@ PLUMED_BLAS_F77_FUNC(dlaebz,DLAEBZ)(int *ijob,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
@@ -2880,7 +2861,7 @@ PLUMED_BLAS_F77_FUNC(dlaed6,DLAED6)(int *kniter,
a = c__ * (d__[1] + d__[2]) + z__[1] + z__[2];
b = c__ * d__[1] * d__[2] + z__[1] * d__[2] + z__[2] * d__[1];
}
- r__1 = fabs(a), r__2 = fabs(b), r__1 = ((r__1>r__2)? r__1:r__2), r__2 = fabs(c__);
+ r__1 = std::abs(a), r__2 = std::abs(b), r__1 = ((r__1>r__2)? r__1:r__2), r__2 = std::abs(c__);
temp = (r__1>r__2) ? r__1 : r__2;
a /= temp;
b /= temp;
@@ -2888,15 +2869,15 @@ PLUMED_BLAS_F77_FUNC(dlaed6,DLAED6)(int *kniter,
if (c__ == 0.f) {
*tau = b / a;
} else if (a <= 0.f) {
- *tau = (a - sqrt((r__1 = a * a - b * 4.f * c__, fabs(r__1)))) / (
+ *tau = (a - std::sqrt((r__1 = a * a - b * 4.f * c__, std::abs(r__1)))) / (
c__ * 2.f);
} else {
- *tau = b * 2.f / (a + sqrt((r__1 = a * a - b * 4.f * c__, fabs(r__1))));
+ *tau = b * 2.f / (a + std::sqrt((r__1 = a * a - b * 4.f * c__, std::abs(r__1))));
}
temp = *rho + z__[1] / (d__[1] - *tau) + z__[2] / (d__[2] - *tau) +
z__[3] / (d__[3] - *tau);
- if (fabs(*finit) <= fabs(temp)) {
+ if (std::abs(*finit) <= std::abs(temp)) {
*tau = 0.f;
}
}
@@ -2904,19 +2885,19 @@ PLUMED_BLAS_F77_FUNC(dlaed6,DLAED6)(int *kniter,
eps = PLUMED_GMX_DOUBLE_EPS;
base = 2;
safemin = PLUMED_GMX_DOUBLE_MIN*(1.0+PLUMED_GMX_DOUBLE_EPS);
- i__1 = (int) (log(safemin) / log(base) / 3.f);
- small1 = pow(base, i__1);
+ i__1 = static_cast<int>(std::log(safemin) / std::log(base) / 3.f);
+ small1 = std::pow(base, static_cast<double>(i__1));
sminv1 = 1.f / small1;
small2 = small1 * small1;
sminv2 = sminv1 * sminv1;
if (*orgati) {
- r__3 = (r__1 = d__[2] - *tau, fabs(r__1)), r__4 = (r__2 = d__[3] - *
- tau, fabs(r__2));
+ r__3 = (r__1 = d__[2] - *tau, std::abs(r__1)), r__4 = (r__2 = d__[3] - *
+ tau, std::abs(r__2));
temp = (r__3<r__4) ? r__3 : r__4;
} else {
- r__3 = (r__1 = d__[1] - *tau, fabs(r__1)), r__4 = (r__2 = d__[2] - *
- tau, fabs(r__2));
+ r__3 = (r__1 = d__[1] - *tau, std::abs(r__1)), r__4 = (r__2 = d__[2] - *
+ tau, std::abs(r__2));
temp = (r__3<r__4) ? r__3 : r__4;
}
scale = 0;
@@ -2959,7 +2940,7 @@ PLUMED_BLAS_F77_FUNC(dlaed6,DLAED6)(int *kniter,
}
f = *finit + *tau * fc;
- if (fabs(f) <= 0.f) {
+ if (std::abs(f) <= 0.f) {
goto L60;
}
iter = niter + 1;
@@ -2974,7 +2955,7 @@ PLUMED_BLAS_F77_FUNC(dlaed6,DLAED6)(int *kniter,
a = (temp1 + temp2) * f - temp1 * temp2 * df;
b = temp1 * temp2 * f;
c__ = f - (temp1 + temp2) * df + temp1 * temp2 * ddf;
- r__1 = fabs(a), r__2 = fabs(b), r__1 = ((r__1>r__2)? r__1:r__2), r__2 = fabs(c__);
+ r__1 = std::abs(a), r__2 = std::abs(b), r__1 = ((r__1>r__2)? r__1:r__2), r__2 = std::abs(c__);
temp = (r__1>r__2) ? r__1 : r__2;
a /= temp;
b /= temp;
@@ -2982,9 +2963,9 @@ PLUMED_BLAS_F77_FUNC(dlaed6,DLAED6)(int *kniter,
if (c__ == 0.f) {
eta = b / a;
} else if (a <= 0.f) {
- eta = (a - sqrt((r__1 = a * a - b * 4.f * c__, fabs(r__1)))) / ( c__ * 2.f);
+ eta = (a - std::sqrt((r__1 = a * a - b * 4.f * c__, std::abs(r__1)))) / ( c__ * 2.f);
} else {
- eta = b * 2.f / (a + sqrt((r__1 = a * a - b * 4.f * c__, fabs( r__1))));
+ eta = b * 2.f / (a + std::sqrt((r__1 = a * a - b * 4.f * c__, std::abs( r__1))));
}
if (f * eta >= 0.f) {
eta = -f / df;
@@ -3018,13 +2999,13 @@ PLUMED_BLAS_F77_FUNC(dlaed6,DLAED6)(int *kniter,
temp3 = temp2 * temp;
temp4 = temp1 / dscale[i__ - 1];
fc += temp4;
- erretm += fabs(temp4);
+ erretm += std::abs(temp4);
df += temp2;
ddf += temp3;
}
f = *finit + *tau * fc;
- erretm = (fabs(*finit) + fabs(*tau) * erretm) * 8.f + fabs(*tau) * df;
- if (fabs(f) <= eps * erretm) {
+ erretm = (std::abs(*finit) + std::abs(*tau) * erretm) * 8.f + std::abs(*tau) * df;
+ if (std::abs(f) <= eps * erretm) {
goto L60;
}
}
@@ -3039,7 +3020,7 @@ L60:
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -3066,10 +3047,10 @@ PLUMED_BLAS_F77_FUNC(dlaev2,DLAEV2)(double * a,
sm = *a + *c__;
df = *a - *c__;
- adf = fabs(df);
+ adf = std::abs(df);
tb = *b + *b;
- ab = fabs(tb);
- if (fabs(*a) > fabs(*c__)) {
+ ab = std::abs(tb);
+ if (std::abs(*a) > std::abs(*c__)) {
acmx = *a;
acmn = *c__;
} else {
@@ -3078,13 +3059,13 @@ PLUMED_BLAS_F77_FUNC(dlaev2,DLAEV2)(double * a,
}
if (adf > ab) {
d__1 = ab / adf;
- rt = adf * sqrt(d__1 * d__1 + 1.);
+ rt = adf * std::sqrt(d__1 * d__1 + 1.);
} else if (adf < ab) {
d__1 = adf / ab;
- rt = ab * sqrt(d__1 * d__1 + 1.);
+ rt = ab * std::sqrt(d__1 * d__1 + 1.);
} else {
- rt = ab * sqrt(2.);
+ rt = ab * std::sqrt(2.);
}
if (sm < 0.) {
*rt1 = (sm - rt) * .5;
@@ -3107,18 +3088,18 @@ PLUMED_BLAS_F77_FUNC(dlaev2,DLAEV2)(double * a,
cs = df - rt;
sgn2 = -1;
}
- acs = fabs(cs);
+ acs = std::abs(cs);
if (acs > ab) {
ct = -tb / cs;
- *sn1 = 1. / sqrt(ct * ct + 1.);
+ *sn1 = 1. / std::sqrt(ct * ct + 1.);
*cs1 = ct * *sn1;
} else {
- if (fabs(ab)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ab)<PLUMED_GMX_DOUBLE_MIN) {
*cs1 = 1.;
*sn1 = 0.;
} else {
tn = -cs / tb;
- *cs1 = 1. / sqrt(tn * tn + 1.);
+ *cs1 = 1. / std::sqrt(tn * tn + 1.);
*sn1 = tn * *cs1;
}
}
@@ -3134,7 +3115,7 @@ PLUMED_BLAS_F77_FUNC(dlaev2,DLAEV2)(double * a,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -3171,7 +3152,6 @@ PLUMED_BLAS_F77_FUNC(dlagtf,DLAGTF)(int *n,
*info = 0;
if (*n < 0) {
*info = -1;
- i__1 = -(*info);
return;
}
@@ -3181,7 +3161,7 @@ PLUMED_BLAS_F77_FUNC(dlagtf,DLAGTF)(int *n,
a[1] -= *lambda;
in[*n] = 0;
if (*n == 1) {
- if (fabs(a[1])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(a[1])<PLUMED_GMX_DOUBLE_MIN) {
in[1] = 1;
}
return;
@@ -3190,20 +3170,20 @@ PLUMED_BLAS_F77_FUNC(dlagtf,DLAGTF)(int *n,
eps = PLUMED_GMX_DOUBLE_EPS;
tl = (*tol>eps) ? *tol : eps;
- scale1 = fabs(a[1]) + fabs(b[1]);
+ scale1 = std::abs(a[1]) + std::abs(b[1]);
i__1 = *n - 1;
for (k = 1; k <= i__1; ++k) {
a[k + 1] -= *lambda;
- scale2 = fabs(c__[k]) + fabs(a[k + 1]);
+ scale2 = std::abs(c__[k]) + std::abs(a[k + 1]);
if (k < *n - 1) {
- scale2 += fabs(b[k + 1]);
+ scale2 += std::abs(b[k + 1]);
}
- if (fabs(a[k])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(a[k])<PLUMED_GMX_DOUBLE_MIN) {
piv1 = 0.;
} else {
- piv1 = fabs(a[k]) / scale1;
+ piv1 = std::abs(a[k]) / scale1;
}
- if (fabs(c__[k])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(c__[k])<PLUMED_GMX_DOUBLE_MIN) {
in[k] = 0;
piv2 = 0.;
scale1 = scale2;
@@ -3211,7 +3191,7 @@ PLUMED_BLAS_F77_FUNC(dlagtf,DLAGTF)(int *n,
d__[k] = 0.;
}
} else {
- piv2 = fabs(c__[k]) / scale2;
+ piv2 = std::abs(c__[k]) / scale2;
if (piv2 <= piv1) {
in[k] = 0;
scale1 = scale2;
@@ -3238,7 +3218,7 @@ PLUMED_BLAS_F77_FUNC(dlagtf,DLAGTF)(int *n,
in[*n] = k;
}
}
- if (fabs(a[*n]) <= scale1 * tl && in[*n] == 0) {
+ if (std::abs(a[*n]) <= scale1 * tl && in[*n] == 0) {
in[*n] = *n;
}
@@ -3250,7 +3230,7 @@ PLUMED_BLAS_F77_FUNC(dlagtf,DLAGTF)(int *n,
}
}
#include <stdlib.h>
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -3293,7 +3273,6 @@ PLUMED_BLAS_F77_FUNC(dlagts,DLAGTS)(int *job,
*info = -2;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -3308,26 +3287,26 @@ PLUMED_BLAS_F77_FUNC(dlagts,DLAGTS)(int *job,
if (*job < 0) {
if (*tol <= 0.) {
- *tol = fabs(a[1]);
+ *tol = std::abs(a[1]);
if (*n > 1) {
d__1 = *tol;
- d__2 = fabs(a[2]);
+ d__2 = std::abs(a[2]);
d__1 = (d__1>d__2) ? d__1 : d__2;
- d__2 = fabs(b[1]);
+ d__2 = std::abs(b[1]);
*tol = (d__1>d__2) ? d__1 : d__2;
}
i__1 = *n;
for (k = 3; k <= i__1; ++k) {
d__4 = *tol;
- d__5 = fabs(a[k]);
+ d__5 = std::abs(a[k]);
d__4 = (d__4>d__5) ? d__4 : d__5;
- d__5 = fabs(b[k - 1]);
+ d__5 = std::abs(b[k - 1]);
d__4 = (d__4>d__5) ? d__4 : d__5;
- d__5 = fabs(d__[k - 2]);
+ d__5 = std::abs(d__[k - 2]);
*tol = (d__4>d__5) ? d__4 : d__5;
}
*tol *= eps;
- if (fabs(*tol)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(*tol)<PLUMED_GMX_DOUBLE_MIN) {
*tol = eps;
}
}
@@ -3354,17 +3333,17 @@ PLUMED_BLAS_F77_FUNC(dlagts,DLAGTS)(int *job,
temp = y[k];
}
ak = a[k];
- absak = fabs(ak);
+ absak = std::abs(ak);
if (absak < 1.) {
if (absak < sfmin) {
- if (fabs(absak)<PLUMED_GMX_DOUBLE_MIN || fabs(temp) * sfmin > absak) {
+ if (std::abs(absak)<PLUMED_GMX_DOUBLE_MIN || std::abs(temp) * sfmin > absak) {
*info = k;
return;
} else {
temp *= bignum;
ak *= bignum;
}
- } else if (fabs(temp) > absak * bignum) {
+ } else if (std::abs(temp) > absak * bignum) {
*info = k;
return;
}
@@ -3386,10 +3365,10 @@ PLUMED_BLAS_F77_FUNC(dlagts,DLAGTS)(int *job,
if(ak<0)
pert *= -1.0;
L40:
- absak = fabs(ak);
+ absak = std::abs(ak);
if (absak < 1.) {
if (absak < sfmin) {
- if (fabs(absak)<PLUMED_GMX_DOUBLE_MIN || fabs(temp) * sfmin > absak) {
+ if (std::abs(absak)<PLUMED_GMX_DOUBLE_MIN || std::abs(temp) * sfmin > absak) {
ak += pert;
pert *= 2;
goto L40;
@@ -3397,7 +3376,7 @@ L40:
temp *= bignum;
ak *= bignum;
}
- } else if (fabs(temp) > absak * bignum) {
+ } else if (std::abs(temp) > absak * bignum) {
ak += pert;
pert *= 2;
goto L40;
@@ -3419,17 +3398,17 @@ L40:
temp = y[k];
}
ak = a[k];
- absak = fabs(ak);
+ absak = std::abs(ak);
if (absak < 1.) {
if (absak < sfmin) {
- if (fabs(absak)<PLUMED_GMX_DOUBLE_MIN || fabs(temp) * sfmin > absak) {
+ if (std::abs(absak)<PLUMED_GMX_DOUBLE_MIN || std::abs(temp) * sfmin > absak) {
*info = k;
return;
} else {
temp *= bignum;
ak *= bignum;
}
- } else if (fabs(temp) > absak * bignum) {
+ } else if (std::abs(temp) > absak * bignum) {
*info = k;
return;
}
@@ -3453,10 +3432,10 @@ L40:
pert *= -1.0;
L70:
- absak = fabs(ak);
+ absak = std::abs(ak);
if (absak < 1.) {
if (absak < sfmin) {
- if (fabs(absak)<PLUMED_GMX_DOUBLE_MIN || fabs(temp) * sfmin > absak) {
+ if (std::abs(absak)<PLUMED_GMX_DOUBLE_MIN || std::abs(temp) * sfmin > absak) {
ak += pert;
pert *= 2;
goto L70;
@@ -3464,7 +3443,7 @@ L70:
temp *= bignum;
ak *= bignum;
}
- } else if (fabs(temp) > absak * bignum) {
+ } else if (std::abs(temp) > absak * bignum) {
ak += pert;
pert *= 2;
goto L70;
@@ -3556,8 +3535,8 @@ PLUMED_BLAS_F77_FUNC(dlamrg,DLAMRG)(int *n1,
}
}
}
-#include<math.h>
-#include<ctype.h>
+#include <cctype>
+#include <cmath>
#include "lapack.h"
@@ -3573,7 +3552,7 @@ PLUMED_BLAS_F77_FUNC(dlange,DLANGE)(const char *norm,
int *lda,
double *work)
{
- const char ch=toupper(*norm);
+ const char ch=std::toupper(*norm);
double dtemp,sum,max,val,scale;
int i,j;
@@ -3582,7 +3561,7 @@ PLUMED_BLAS_F77_FUNC(dlange,DLANGE)(const char *norm,
max = 0.0;
for(j=0;j<*n;j++)
for(i=0;i<*m;i++) {
- dtemp = fabs(a[j*(*lda)+i]);
+ dtemp = std::abs(a[j*(*lda)+i]);
if(dtemp>max)
max = dtemp;
}
@@ -3595,7 +3574,7 @@ PLUMED_BLAS_F77_FUNC(dlange,DLANGE)(const char *norm,
for(j=0;j<*n;j++) {
sum = 0.0;
for(i=0;i<*m;i++)
- sum += fabs(a[j*(*lda)+i]);
+ sum += std::abs(a[j*(*lda)+i]);
if(sum>max)
max = sum;
}
@@ -3607,7 +3586,7 @@ PLUMED_BLAS_F77_FUNC(dlange,DLANGE)(const char *norm,
work[i] = 0.0;
for(j=0;j<*n;j++)
for(i=0;i<*m;i++)
- work[i] += fabs(a[j*(*lda)+i]);
+ work[i] += std::abs(a[j*(*lda)+i]);
max = 0;
for(i=0;i<*m;i++)
if(work[i]>max)
@@ -3622,7 +3601,7 @@ PLUMED_BLAS_F77_FUNC(dlange,DLANGE)(const char *norm,
i = 1;
for(j=0;j<*n;j++)
PLUMED_BLAS_F77_FUNC(dlassq,DLASSQ)(m,&(a[j*(*lda)+0]),&i,&scale,&sum);
- val = scale*sqrt(sum);
+ val = scale* std::sqrt(sum);
break;
default:
@@ -3633,8 +3612,8 @@ PLUMED_BLAS_F77_FUNC(dlange,DLANGE)(const char *norm,
}
}
}
-#include <math.h>
-#include <ctype.h>
+#include <cctype>
+#include <cmath>
#include "lapack.h"
@@ -3648,7 +3627,7 @@ PLUMED_BLAS_F77_FUNC(dlanst,DLANST)(const char *norm,
double *d,
double *e)
{
- const char ch=toupper(*norm);
+ const char ch=std::toupper(*norm);
double dtemp,max,val,scale,sum;
int i,j;
@@ -3658,12 +3637,12 @@ PLUMED_BLAS_F77_FUNC(dlanst,DLANST)(const char *norm,
switch(ch) {
case 'M':
- max = fabs(d[*n-1]);
+ max = std::abs(d[*n-1]);
for(i=0;i<(*n-1);i++) {
- dtemp = fabs(d[i]);
+ dtemp = std::abs(d[i]);
if(dtemp>max)
max = dtemp;
- dtemp = fabs(e[i]);
+ dtemp = std::abs(e[i]);
if(dtemp>max)
max = dtemp;
}
@@ -3675,14 +3654,14 @@ PLUMED_BLAS_F77_FUNC(dlanst,DLANST)(const char *norm,
case 'I':
if(*n==1)
- val = fabs(d[0]);
+ val = std::abs(d[0]);
else {
- max = fabs(d[0]) + fabs(e[0]);
- dtemp = fabs(e[*n-2]) + fabs(d[*n-1]);
+ max = std::abs(d[0]) + std::abs(e[0]);
+ dtemp = std::abs(e[*n-2]) + std::abs(d[*n-1]);
if(dtemp>max)
max = dtemp;
for(i=1;i<(*n-1);i++) {
- dtemp = fabs(d[i]) + fabs(e[i]) + fabs(e[i-1]);
+ dtemp = std::abs(d[i]) + std::abs(e[i]) + std::abs(e[i-1]);
if(dtemp>max)
max = dtemp;
}
@@ -3701,7 +3680,7 @@ PLUMED_BLAS_F77_FUNC(dlanst,DLANST)(const char *norm,
sum *= 2;
}
PLUMED_BLAS_F77_FUNC(dlassq,DLASSQ)(n,d,&j,&scale,&sum);
- val = scale * sqrt(sum);
+ val = scale * std::sqrt(sum);
break;
default:
@@ -3712,7 +3691,7 @@ PLUMED_BLAS_F77_FUNC(dlanst,DLANST)(const char *norm,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
@@ -3751,7 +3730,7 @@ PLUMED_BLAS_F77_FUNC(dlansy,DLANSY)(const char *norm, const char *uplo, int *n,
i__2 = j;
for (i__ = 1; i__ <= i__2; ++i__) {
d__2 = value;
- d__3 = fabs(a[i__ + j * a_dim1]);
+ d__3 = std::abs(a[i__ + j * a_dim1]);
value = (d__2>d__3) ? d__2 : d__3;
}
}
@@ -3761,7 +3740,7 @@ PLUMED_BLAS_F77_FUNC(dlansy,DLANSY)(const char *norm, const char *uplo, int *n,
i__2 = *n;
for (i__ = j; i__ <= i__2; ++i__) {
d__2 = value;
- d__3 = fabs(a[i__ + j * a_dim1]);
+ d__3 = std::abs(a[i__ + j * a_dim1]);
value = (d__2>d__3) ? d__2 : d__3;
}
}
@@ -3775,11 +3754,11 @@ PLUMED_BLAS_F77_FUNC(dlansy,DLANSY)(const char *norm, const char *uplo, int *n,
sum = 0.;
i__2 = j - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
- absa = fabs(a[i__ + j * a_dim1]);
+ absa = std::abs(a[i__ + j * a_dim1]);
sum += absa;
work[i__] += absa;
}
- work[j] = sum + fabs(a[j + j * a_dim1]);
+ work[j] = sum + std::abs(a[j + j * a_dim1]);
}
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
@@ -3793,10 +3772,10 @@ PLUMED_BLAS_F77_FUNC(dlansy,DLANSY)(const char *norm, const char *uplo, int *n,
}
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
- sum = work[j] + fabs(a[j + j * a_dim1]);
+ sum = work[j] + std::abs(a[j + j * a_dim1]);
i__2 = *n;
for (i__ = j + 1; i__ <= i__2; ++i__) {
- absa = fabs(a[i__ + j * a_dim1]);
+ absa = std::abs(a[i__ + j * a_dim1]);
sum += absa;
work[i__] += absa;
}
@@ -3824,7 +3803,7 @@ PLUMED_BLAS_F77_FUNC(dlansy,DLANSY)(const char *norm, const char *uplo, int *n,
sum *= 2;
i__1 = *lda + 1;
PLUMED_BLAS_F77_FUNC(dlassq,DLASSQ)(n, &a[a_offset], &i__1, &scale, &sum);
- value = scale * sqrt(sum);
+ value = scale * std::sqrt(sum);
}
ret_val = value;
@@ -3834,7 +3813,7 @@ PLUMED_BLAS_F77_FUNC(dlansy,DLANSY)(const char *norm, const char *uplo, int *n,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "real.h"
@@ -3849,8 +3828,8 @@ PLUMED_BLAS_F77_FUNC(dlapy2,DLAPY2)(double * x, double * y)
double xabs,yabs;
double w,z;
- xabs = fabs(*x);
- yabs = fabs(*y);
+ xabs = std::abs(*x);
+ yabs = std::abs(*y);
if(xabs>yabs) {
w = xabs;
@@ -3860,17 +3839,17 @@ PLUMED_BLAS_F77_FUNC(dlapy2,DLAPY2)(double * x, double * y)
z = xabs;
}
- if( fabs(z)<PLUMED_GMX_DOUBLE_MIN)
+ if( std::abs(z)<PLUMED_GMX_DOUBLE_MIN)
return w;
else {
z = z/w;
- return w*sqrt(1.0+z*z);
+ return w* std::sqrt(1.0+z*z);
}
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -3967,12 +3946,12 @@ L40:
s = work[inds + i__] - *sigma;
}
- if (! (s > 0. || s < 1.)) {
+ if (std::isnan(s)) {
sawnan = 1;
j = *b1 + 1;
L60:
- if (work[inds + j] > 0. || work[inds + j] < 1.) {
+ if (!std::isnan(work[inds + j])) {
++j;
goto L60;
}
@@ -3982,7 +3961,7 @@ L60:
for (i__ = j + 1; i__ <= i__1; ++i__) {
dplus = d__[i__] + s;
work[i__] = ld[i__] / dplus;
- if (fabs(work[i__])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(work[i__])<PLUMED_GMX_DOUBLE_MIN) {
work[inds + i__] = lld[i__];
} else {
work[inds + i__] = s * work[i__] * l[i__];
@@ -4000,12 +3979,12 @@ L60:
work[indp + i__ - 1] = work[indp + i__] * tmp - *sigma;
}
tmp = work[indp + r1 - 1];
- if (! (tmp > 0. || tmp < 1.)) {
+ if (std::isnan(tmp)) {
sawnan = 1;
j = *bn - 3;
L90:
- if (work[indp + j] > 0. || work[indp + j] < 1.) {
+ if (!std::isnan(work[indp + j])) {
--j;
goto L90;
}
@@ -4015,7 +3994,7 @@ L90:
dminus = lld[i__] + work[indp + i__];
tmp = d__[i__] / dminus;
work[indumn + i__] = l[i__] * tmp;
- if (fabs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
work[indp + i__ - 1] = d__[i__] - *sigma;
} else {
work[indp + i__ - 1] = work[indp + i__] * tmp - *sigma;
@@ -4024,17 +4003,17 @@ L90:
}
*mingma = work[inds + r1 - 1] + work[indp + r1 - 1];
- if (fabs(*mingma)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(*mingma)<PLUMED_GMX_DOUBLE_MIN) {
*mingma = eps * work[inds + r1 - 1];
}
*r__ = r1;
i__1 = r2 - 1;
for (i__ = r1; i__ <= i__1; ++i__) {
tmp = work[inds + i__] + work[indp + i__];
- if (fabs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
tmp = eps * work[inds + i__];
}
- if (fabs(tmp) < fabs(*mingma)) {
+ if (std::abs(tmp) < std::abs(*mingma)) {
*mingma = tmp;
*r__ = i__ + 1;
}
@@ -4055,7 +4034,7 @@ L120:
z__[i__] = -(work[i__] * z__[i__ + 1]);
*ztz += z__[i__] * z__[i__];
}
- if (fabs(z__[to]) <= eps && fabs(z__[to + 1]) <= eps) {
+ if (std::abs(z__[to]) <= eps && std::abs(z__[to + 1]) <= eps) {
isuppz[1] = to + 2;
} else {
from = to - 1;
@@ -4074,7 +4053,7 @@ L140:
z__[i__] = -(work[indumn + i__ - 1] * z__[i__ - 1]);
*ztz += z__[i__] * z__[i__];
}
- if (fabs(z__[to]) <= eps && fabs(z__[to - 1]) <= eps) {
+ if (std::abs(z__[to]) <= eps && std::abs(z__[to - 1]) <= eps) {
isuppz[2] = to - 2;
} else {
from = to + 1;
@@ -4086,12 +4065,12 @@ L140:
} else {
i__1 = *b1;
for (i__ = *r__ - 1; i__ >= i__1; --i__) {
- if (fabs(z__[i__ + 1])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(z__[i__ + 1])<PLUMED_GMX_DOUBLE_MIN) {
z__[i__] = -(ld[i__ + 1] / ld[i__]) * z__[i__ + 2];
} else {
z__[i__] = -(work[i__] * z__[i__ + 1]);
}
- if (fabs(z__[i__]) <= eps && fabs(z__[i__ + 1]) <= eps) {
+ if (std::abs(z__[i__]) <= eps && std::abs(z__[i__ + 1]) <= eps) {
isuppz[1] = i__ + 2;
goto L170;
}
@@ -4100,12 +4079,12 @@ L140:
L170:
i__1 = *bn - 1;
for (i__ = *r__; i__ <= i__1; ++i__) {
- if (fabs(z__[i__])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(z__[i__])<PLUMED_GMX_DOUBLE_MIN) {
z__[i__ + 1] = -(ld[i__ - 1] / ld[i__]) * z__[i__ - 1];
} else {
z__[i__ + 1] = -(work[indumn + i__] * z__[i__]);
}
- if (fabs(z__[i__]) <= eps && fabs(z__[i__ + 1]) <= eps) {
+ if (std::abs(z__[i__]) <= eps && std::abs(z__[i__ + 1]) <= eps) {
isuppz[2] = i__ - 1;
break;
}
@@ -4120,8 +4099,8 @@ L170:
}
}
-#include <math.h>
-#include <ctype.h>
+#include <cctype>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -4143,7 +4122,7 @@ PLUMED_BLAS_F77_FUNC(dlarf,DLARF)(const char *side,
int *ldc,
double *work)
{
- const char ch=toupper(*side);
+ const char ch=std::toupper(*side);
double one = 1.0;
double zero = 0.0;
double minustau = -(*tau);
@@ -4151,12 +4130,12 @@ PLUMED_BLAS_F77_FUNC(dlarf,DLARF)(const char *side,
if(ch=='L') {
- if(fabs(*tau)>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(*tau)>PLUMED_GMX_DOUBLE_MIN) {
PLUMED_BLAS_F77_FUNC(dgemv,DGEMV)("T",m,n,&one,c,ldc,v,incv,&zero,work,&i1);
PLUMED_BLAS_F77_FUNC(dger,DGER)(m,n,&minustau,v,incv,work,&i1,c,ldc);
}
} else {
- if(fabs(*tau)>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(*tau)>PLUMED_GMX_DOUBLE_MIN) {
PLUMED_BLAS_F77_FUNC(dgemv,DGEMV)("N",m,n,&one,c,ldc,v,incv,&zero,work,&i1);
PLUMED_BLAS_F77_FUNC(dger,DGER)(m,n,&minustau,work,&i1,v,incv,c,ldc);
}
@@ -4567,7 +4546,7 @@ PLUMED_BLAS_F77_FUNC(dlarfb,DLARFB)(const char *side,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -4599,7 +4578,7 @@ PLUMED_BLAS_F77_FUNC(dlarfg,DLARFG)(int *n,
xnorm = PLUMED_BLAS_F77_FUNC(dnrm2,DNRM2)(&ti1,x,incx);
- if(fabs(xnorm)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(xnorm)<PLUMED_GMX_DOUBLE_MIN) {
*tau = 0.0;
} else {
@@ -4615,12 +4594,12 @@ PLUMED_BLAS_F77_FUNC(dlarfg,DLARFG)(int *n,
safmin = minval*(1.0+PLUMED_GMX_DOUBLE_EPS) / PLUMED_GMX_DOUBLE_EPS;
- if(fabs(beta)<safmin) {
+ if(std::abs(beta)<safmin) {
knt = 0;
rsafmn = 1.0 / safmin;
- while(fabs(beta)<safmin) {
+ while(std::abs(beta)<safmin) {
knt++;
ti1 = *n-1;
PLUMED_BLAS_F77_FUNC(dscal,DSCAL)(&ti1,&rsafmn,x,incx);
@@ -4660,7 +4639,7 @@ PLUMED_BLAS_F77_FUNC(dlarfg,DLARFG)(int *n,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -4706,7 +4685,7 @@ PLUMED_BLAS_F77_FUNC(dlarft,DLARFT)(const char *direct,
if (*direct=='F' || *direct=='f') {
i__1 = *k;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(tau[i__])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(tau[i__])<PLUMED_GMX_DOUBLE_MIN) {
i__2 = i__;
for (j = 1; j <= i__2; ++j) {
@@ -4744,7 +4723,7 @@ PLUMED_BLAS_F77_FUNC(dlarft,DLARFT)(const char *direct,
}
} else {
for (i__ = *k; i__ >= 1; --i__) {
- if (fabs(tau[i__])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(tau[i__])<PLUMED_GMX_DOUBLE_MIN) {
i__1 = *k;
for (j = i__; j <= i__1; ++j) {
@@ -4794,7 +4773,7 @@ PLUMED_BLAS_F77_FUNC(dlarft,DLARFT)(const char *direct,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -4844,9 +4823,8 @@ PLUMED_BLAS_F77_FUNC(dlarnv,DLARNV)(int *idist,
i__2 = il;
for (i__ = 1; i__ <= i__2; ++i__) {
- x[iv + i__ - 1] = sqrt(log(u[(i__ << 1) - 2]) * -2.) *
- cos(u[(i__ << 1) - 1] *
- (double)6.2831853071795864769252867663);
+ x[iv + i__ - 1] = std::sqrt(std::log(u[(i__ << 1) - 2]) * -2.) *
+ std::cos(u[(i__ << 1) - 1] * (double)6.2831853071795864769252867663);
}
}
}
@@ -4855,7 +4833,7 @@ PLUMED_BLAS_F77_FUNC(dlarnv,DLARNV)(int *idist,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -4892,9 +4870,9 @@ PLUMED_BLAS_F77_FUNC(dlarrbx,DLARRBX)(int *n,
int i1, i2, ii, kk;
double fac, gap, mid;
int cnt;
- double eps, tmp, left;
+ double tmp, left;
int nint, prev, next, nleft;
- double right, width, dplus, error;
+ double right, width, dplus;
int nright, olnint;
k = 0;
right = 0.0;
@@ -4910,7 +4888,6 @@ PLUMED_BLAS_F77_FUNC(dlarrbx,DLARRBX)(int *n,
--d__;
*info = 0;
- eps = PLUMED_GMX_DOUBLE_EPS;
i__1 = *n << 1;
for (i__ = 1; i__ <= i__1; ++i__) {
iwork[i__] = 0;
@@ -4920,16 +4897,6 @@ PLUMED_BLAS_F77_FUNC(dlarrbx,DLARRBX)(int *n,
prev = 0;
i__1 = *ilast;
for (i__ = *ifirst; i__ <= i__1; ++i__) {
- ii = i__ - *offset;
- if (i__ == *ifirst) {
- gap = wgap[ii];
- } else if (i__ == *ilast) {
- gap = wgap[ii - 1];
- } else {
- d__1 = wgap[ii - 1], d__2 = wgap[ii];
- gap = (d__1<d__2) ? d__1 : d__2;
- }
- error = werr[ii];
k = i__ << 1;
iwork[k - 1] = 1;
i2 = i__;
@@ -4964,7 +4931,7 @@ L40:
if (dplus < 0.) {
++cnt;
}
- if (! (s > 0. || s < 1.)) {
+ if (std::isnan(s)) {
cnt = 0;
s = -left;
@@ -4975,7 +4942,7 @@ L40:
++cnt;
}
tmp = lld[j] / dplus;
- if (fabs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
s = lld[j] - left;
} else {
s = s * tmp - left;
@@ -5011,7 +4978,7 @@ L60:
if (dplus < 0.) {
++cnt;
}
- if (! (s > 0. || s < 1.)) {
+ if (std::isnan(s)) {
cnt = 0;
s = -right;
@@ -5022,7 +4989,7 @@ L60:
++cnt;
}
tmp = lld[j] / dplus;
- if (fabs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
s = lld[j] - right;
} else {
s = s * tmp - right;
@@ -5076,8 +5043,8 @@ L80:
nright = iwork[k];
mid = (left + right) * .5;
width = right - mid;
- d__1 = fabs(left);
- d__2 = fabs(right);
+ d__1 = std::abs(left);
+ d__2 = std::abs(right);
tmp = (d__1>d__2) ? d__1 : d__2;
gap = 0.;
@@ -5128,7 +5095,7 @@ L80:
if (dplus < 0.) {
++cnt;
}
- if (! (s > 0. || s < 1.)) {
+ if (std::isnan(s)) {
cnt = 0;
s = -mid;
i__2 = *n - 1;
@@ -5138,7 +5105,7 @@ L80:
++cnt;
}
tmp = lld[j] / dplus;
- if (fabs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_DOUBLE_MIN) {
s = lld[j] - mid;
} else {
s = s * tmp - mid;
@@ -5198,8 +5165,8 @@ L80:
}
}
}
-#include <math.h>
-#include <ctype.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
@@ -5284,7 +5251,7 @@ PLUMED_BLAS_F77_FUNC(dlarrex,DLARREX)(const char *range,
*nsplit = 1;
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(e[i__]) <= *tol) {
+ if (std::abs(e[i__]) <= *tol) {
isplit[*nsplit] = i__;
++(*nsplit);
}
@@ -5306,19 +5273,19 @@ PLUMED_BLAS_F77_FUNC(dlarrex,DLARREX)(const char *range,
}
in = iend - ibegin + 1;
- gl = d__[ibegin] - fabs(e[ibegin]);
- gu = d__[ibegin] + fabs(e[ibegin]);
+ gl = d__[ibegin] - std::abs(e[ibegin]);
+ gu = d__[ibegin] + std::abs(e[ibegin]);
gersch[(ibegin << 1) - 1] = gl;
gersch[ibegin * 2] = gu;
- gersch[(iend << 1) - 1] = d__[iend] - fabs(e[iend - 1]);
- gersch[iend * 2] = d__[iend] + fabs(e[iend - 1]);
+ gersch[(iend << 1) - 1] = d__[iend] - std::abs(e[iend - 1]);
+ gersch[iend * 2] = d__[iend] + std::abs(e[iend - 1]);
d__1 = gersch[(iend << 1) - 1];
gl = (d__1<gl) ? d__1 : gl;
d__1 = gersch[iend * 2];
gu = (d__1>gu) ? d__1 : gu;
i__2 = iend - 1;
for (i__ = ibegin + 1; i__ <= i__2; ++i__) {
- offd = fabs(e[i__ - 1]) + fabs(e[i__]);
+ offd = std::abs(e[i__ - 1]) + std::abs(e[i__]);
gersch[(i__ << 1) - 1] = d__[i__] - offd;
d__1 = gersch[(i__ << 1) - 1];
gl = (d__1<gl) ? d__1 : gl;
@@ -5326,7 +5293,7 @@ PLUMED_BLAS_F77_FUNC(dlarrex,DLARREX)(const char *range,
d__1 = gersch[i__ * 2];
gu = (d__1>gu) ? d__1 : gu;
}
- d__1 = fabs(gl), d__2 = fabs(gu);
+ d__1 = std::abs(gl), d__2 = std::abs(gu);
nrm = (d__1>d__2) ? d__1 : d__2;
width = gu - gl;
@@ -5387,7 +5354,7 @@ L60:
}
for (i__ = in; i__ >= 1; --i__) {
tmp = sgndef * work[i__];
- if (tmp < 0. || fabs(work[(in << 1) + i__])<PLUMED_GMX_DOUBLE_MIN || ! (tmp > 0. || tmp < 1.)) {
+ if (tmp < 0. || std::abs(work[(in << 1) + i__])<PLUMED_GMX_DOUBLE_MIN || std::isnan(tmp)) {
delta *= 2.;
goto L60;
}
@@ -5442,7 +5409,7 @@ L100:
for (i__ = in; i__ >= 1; --i__) {
tmp = sgndef * work[i__];
- if (tmp < 0. || fabs(work[(in << 1) + i__])<PLUMED_GMX_DOUBLE_MIN || ! (tmp > 0. || tmp < 1.)) {
+ if (tmp < 0. || std::abs(work[(in << 1) + i__])<PLUMED_GMX_DOUBLE_MIN || std::isnan(tmp)) {
delta *= 2.;
goto L100;
}
@@ -5453,7 +5420,7 @@ L100:
i__2 = in - 1;
PLUMED_BLAS_F77_FUNC(dcopy,DCOPY)(&i__2, &work[in + 1], &c__1, &e[ibegin], &c__1);
e[iend] = sigma;
- tmp = (double) in * 4. * eps * (fabs(sigma) + fabs(tau));
+ tmp = (double) in * 4. * eps * (std::abs(sigma) + std::abs(tau));
i__2 = iend;
for (i__ = ibegin; i__ <= i__2; ++i__) {
gersch[(i__ << 1) - 1] = gersch[(i__ << 1) - 1] - sigma - tmp;
@@ -5463,11 +5430,11 @@ L100:
j = ibegin;
i__2 = in - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
- work[(i__ << 1) - 1] = fabs(d__[j]);
+ work[(i__ << 1) - 1] = std::abs(d__[j]);
work[i__ * 2] = e[j] * e[j] * work[(i__ << 1) - 1];
++j;
}
- work[(in << 1) - 1] = fabs(d__[iend]);
+ work[(in << 1) - 1] = std::abs(d__[iend]);
PLUMED_BLAS_F77_FUNC(dlasq2,DLASQ2)(&in, &work[1], info);
if (*info != 0) {
@@ -5597,7 +5564,7 @@ L170:
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -5647,17 +5614,17 @@ PLUMED_BLAS_F77_FUNC(dlarrfx,DLARRFX)(int *n,
L10:
s = -(*sigma);
dplus[1] = d__[1] + s;
- dmax1 = fabs(dplus[1]);
+ dmax1 = std::abs(dplus[1]);
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
lplus[i__] = ld[i__] / dplus[i__];
s = s * lplus[i__] * l[i__] - *sigma;
dplus[i__ + 1] = d__[i__ + 1] + s;
- d__2 = dmax1, d__3 = fabs(dplus[i__ + 1]);
+ d__2 = dmax1, d__3 = std::abs(dplus[i__ + 1]);
dmax1 = (d__2>d__3) ? d__2 : d__3;
}
- if (! (dmax1 > 0. || dmax1 < 1.)) {
- *sigma -= fabs(*sigma) * delta;
+ if (std::isnan(dmax1)) {
+ *sigma -= std::abs(*sigma) * delta;
delta *= 2.;
goto L10;
}
@@ -5667,17 +5634,17 @@ L10:
L30:
s = -tmp;
work[1] = d__[1] + s;
- dmax2 = fabs(work[1]);
+ dmax2 = std::abs(work[1]);
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
work[*n + i__] = ld[i__] / work[i__];
s = s * work[*n + i__] * l[i__] - tmp;
work[i__ + 1] = d__[i__ + 1] + s;
- d__2 = dmax2, d__3 = fabs(work[i__ + 1]);
+ d__2 = dmax2, d__3 = std::abs(work[i__ + 1]);
dmax2 = (d__2>d__3) ? d__2 : d__3;
}
- if (! (dmax2 > 0. || dmax2 < 1.)) {
- tmp += fabs(tmp) * delta;
+ if (std::isnan(dmax2)) {
+ tmp += std::abs(tmp) * delta;
delta *= 2.;
goto L30;
}
@@ -5692,7 +5659,7 @@ L30:
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -5830,11 +5797,11 @@ L171:
PLUMED_BLAS_F77_FUNC(dcopy,DCOPY)(&im, &w[wbegin], &c__1, &work[1], &c__1);
i__2 = im - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
- work[inderr + i__] = eps * fabs(work[i__]);
+ work[inderr + i__] = eps * std::abs(work[i__]);
work[indgap + i__] = work[i__ + 1] - work[i__];
}
- work[inderr + im] = eps * fabs(work[im]);
- d__2 = fabs(work[im]);
+ work[inderr + im] = eps * std::abs(work[im]);
+ d__2 = std::abs(work[im]);
work[indgap + im] = (d__2>eps) ? d__2 : eps;
ndone = 0;
@@ -5895,11 +5862,11 @@ L40:
i__3 = oldlst;
for (j = oldfst; j <= i__3; ++j) {
if (j == oldlst || work[indgap + j] >=
- reltol * fabs(work[j])) {
+ reltol * std::abs(work[j])) {
newlst = j;
} else {
- relgap = work[indgap + j] / fabs(work[j]);
+ relgap = work[indgap + j] / std::abs(work[j]);
if (j == newfrs) {
minrgp = relgap;
} else {
@@ -5918,7 +5885,7 @@ L40:
z_dim1], &z__[ibegin + (newftt + 1) * z_dim1],
&work[indwrk], info);
if (*info == 0) {
- tmp = eps * fabs(sigma);
+ tmp = eps * std::abs(sigma);
i__4 = newlst;
for (k = newfrs; k <= i__4; ++k) {
work[k] -= sigma;
@@ -5932,10 +5899,7 @@ L40:
iwork[k] = newlst;
} else {
*info = 0;
- if (minrgp >= mgstol) {
- nomgs = 0;
- } else {
-
+ if (minrgp < mgstol) {
work[indwrk] = d__[ibegin];
i__4 = in - 1;
for (k = 1; k <= i__4; ++k) {
@@ -5979,8 +5943,8 @@ L90:
&ztz, &mingma, &iwork[iindr + ktot], &
isuppz[(ktot << 1) - 1], &work[indwrk]);
tmp = 1. / ztz;
- nrminv = sqrt(tmp);
- resid = fabs(mingma) * nrminv;
+ nrminv = std::sqrt(tmp);
+ resid = std::abs(mingma) * nrminv;
rqcorr = mingma * tmp;
if (k == in) {
gap = work[indgap + k - 1];
@@ -5992,8 +5956,8 @@ L90:
gap = (d__1<d__2) ? d__1 : d__2;
}
++iter;
- if (resid > *tol * gap && fabs(rqcorr) > eps * 4. *
- fabs(lambda)) {
+ if (resid > *tol * gap && std::abs(rqcorr) > eps * 4. *
+ std::abs(lambda)) {
work[k] = lambda + rqcorr;
if (iter < 8) {
goto L90;
@@ -6065,7 +6029,7 @@ L90:
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -6089,24 +6053,24 @@ PLUMED_BLAS_F77_FUNC(dlartg,DLARTG)(double *f,
eps = PLUMED_GMX_DOUBLE_EPS;
minval = PLUMED_GMX_DOUBLE_MIN;
safemin = minval*(1.0+eps);
- n = 0.5*log( safemin/eps ) / log(2);
- safemin2 = pow(2,n);
+ n = static_cast<int>(0.5*std::log( safemin/eps ) / std::log(2.0));
+ safemin2 = std::pow(2.0,static_cast<double>(n));
safemx2 = 1.0 / safemin2;
- if(fabs(*g)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(*g)<PLUMED_GMX_DOUBLE_MIN) {
*cs = 1.0;
*sn = 0.0;
*r = *f;
- } else if (fabs(*f)<PLUMED_GMX_DOUBLE_MIN) {
+ } else if (std::abs(*f)<PLUMED_GMX_DOUBLE_MIN) {
*cs = 0.0;
*sn = 1.0;
*r = *g;
} else {
f1 = *f;
g1 = *g;
- f1a = fabs(f1);
- g1a = fabs(g1);
+ f1a = std::abs(f1);
+ g1a = std::abs(g1);
scale = (f1a > g1a) ? f1a : g1a;
if(scale >= safemx2) {
count = 0;
@@ -6114,11 +6078,11 @@ PLUMED_BLAS_F77_FUNC(dlartg,DLARTG)(double *f,
count++;
f1 *= safemin2;
g1 *= safemin2;
- f1a = fabs(f1);
- g1a = fabs(g1);
+ f1a = std::abs(f1);
+ g1a = std::abs(g1);
scale = (f1a > g1a) ? f1a : g1a;
}
- *r = sqrt(f1*f1 + g1*g1);
+ *r = std::sqrt(f1*f1 + g1*g1);
*cs = f1 / *r;
*sn = g1 / *r;
for(i=0;i<count;i++)
@@ -6129,21 +6093,21 @@ PLUMED_BLAS_F77_FUNC(dlartg,DLARTG)(double *f,
count++;
f1 *= safemx2;
g1 *= safemx2;
- f1a = fabs(f1);
- g1a = fabs(g1);
+ f1a = std::abs(f1);
+ g1a = std::abs(g1);
scale = (f1a > g1a) ? f1a : g1a;
}
- *r = sqrt(f1*f1 + g1*g1);
+ *r = std::sqrt(f1*f1 + g1*g1);
*cs = f1 / *r;
*sn = g1 / *r;
for(i=0;i<count;i++)
*r *= safemin2;
} else {
- *r = sqrt(f1*f1 + g1*g1);
+ *r = std::sqrt(f1*f1 + g1*g1);
*cs = f1 / *r;
*sn = g1 / *r;
}
- if(fabs(*f)>fabs(*g) && *cs<0.0) {
+ if(std::abs(*f)>std::abs(*g) && *cs<0.0) {
*cs *= -1.0;
*sn *= -1.0;
*r *= -1.0;
@@ -6154,7 +6118,7 @@ PLUMED_BLAS_F77_FUNC(dlartg,DLARTG)(double *f,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -6253,7 +6217,7 @@ PLUMED_BLAS_F77_FUNC(dlaruv,DLARUV)(int *iseed, int *n, double *x)
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -6269,25 +6233,25 @@ PLUMED_BLAS_F77_FUNC(dlas2,DLAS2)(double *f,
double *ssmin,
double *ssmax)
{
- double fa = fabs(*f);
- double ga = fabs(*g);
- double ha = fabs(*h);
+ double fa = std::abs(*f);
+ double ga = std::abs(*g);
+ double ha = std::abs(*h);
double fhmin,fhmax,tmax,tmin,tmp1,tmp2;
double as,at,au,c;
fhmin = (fa<ha) ? fa : ha;
fhmax = (fa>ha) ? fa : ha;
- if(fabs(fhmin)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(fhmin)<PLUMED_GMX_DOUBLE_MIN) {
*ssmin = 0.0;
- if(fabs(fhmax)<PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(fhmax)<PLUMED_GMX_DOUBLE_MIN)
*ssmax = ga;
else {
tmax = (fhmax>ga) ? fhmax : ga;
tmin = (fhmax<ga) ? fhmax : ga;
tmp1 = tmin / tmax;
tmp1 = tmp1 * tmp1;
- *ssmax = tmax*sqrt(1.0 + tmp1);
+ *ssmax = tmax* std::sqrt(1.0 + tmp1);
}
} else {
if(ga<fhmax) {
@@ -6295,12 +6259,12 @@ PLUMED_BLAS_F77_FUNC(dlas2,DLAS2)(double *f,
at = (fhmax-fhmin) / fhmax;
au = (ga/fhmax);
au = au * au;
- c = 2.0 / ( sqrt(as*as+au) + sqrt(at*at+au) );
+ c = 2.0 / ( std::sqrt(as*as+au) + std::sqrt(at*at+au) );
*ssmin = fhmin * c;
*ssmax = fhmax / c;
} else {
au = fhmax / ga;
- if(fabs(au)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(au)<PLUMED_GMX_DOUBLE_MIN) {
*ssmin = (fhmin*fhmax)/ga;
*ssmax = ga;
} else {
@@ -6308,7 +6272,7 @@ PLUMED_BLAS_F77_FUNC(dlas2,DLAS2)(double *f,
at = (fhmax-fhmin)/fhmax;
tmp1 = as*au;
tmp2 = at*au;
- c = 1.0 / ( sqrt(1.0+tmp1*tmp1) + sqrt(1.0+tmp2*tmp2));
+ c = 1.0 / ( std::sqrt(1.0+tmp1*tmp1) + std::sqrt(1.0+tmp2*tmp2));
*ssmin = (fhmin*c)*au;
*ssmin = *ssmin + *ssmin;
*ssmax = ga / (c+c);
@@ -6319,8 +6283,8 @@ PLUMED_BLAS_F77_FUNC(dlas2,DLAS2)(double *f,
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -6343,7 +6307,7 @@ PLUMED_BLAS_F77_FUNC(dlascl,DLASCL)(const char *type,
int *lda,
int *info)
{
- const char ch=toupper(*type);
+ const char ch=std::toupper(*type);
int i,j,k,l,k1,k2,k3,k4;
int done=0;
double minval,smlnum,bignum;
@@ -6364,11 +6328,11 @@ PLUMED_BLAS_F77_FUNC(dlascl,DLASCL)(const char *type,
cfrom1 = cfromc * smlnum;
cto1 = ctoc / bignum;
- if(fabs(cfrom1)>fabs(ctoc) && fabs(ctoc)>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(cfrom1)>std::abs(ctoc) && std::abs(ctoc)>PLUMED_GMX_DOUBLE_MIN) {
mul = smlnum;
done = 0;
cfromc = cfrom1;
- } else if(fabs(cto1)>fabs(cfromc)) {
+ } else if(std::abs(cto1)>std::abs(cfromc)) {
mul = bignum;
done = 0;
ctoc = cto1;
@@ -6522,7 +6486,6 @@ PLUMED_BLAS_F77_FUNC(dlasd0,DLASD0)(int *n,
*info = -9;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -6623,7 +6586,7 @@ PLUMED_BLAS_F77_FUNC(dlasd0,DLASD0)(int *n,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -6680,7 +6643,6 @@ PLUMED_BLAS_F77_FUNC(dlasd1,DLASD1)(int *nl,
*info = -3;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -6702,14 +6664,14 @@ PLUMED_BLAS_F77_FUNC(dlasd1,DLASD1)(int *nl,
coltyp = idxc + n;
idxp = coltyp + n;
- d__1 = fabs(*alpha);
- d__2 = fabs(*beta);
+ d__1 = std::abs(*alpha);
+ d__2 = std::abs(*beta);
orgnrm = (d__1>d__2) ? d__1 : d__2;
d__[*nl + 1] = 0.;
i__1 = n;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(d__[i__]) > orgnrm) {
- orgnrm = fabs(d__[i__]);
+ if (std::abs(d__[i__]) > orgnrm) {
+ orgnrm = std::abs(d__[i__]);
}
}
PLUMED_BLAS_F77_FUNC(dlascl,DLASCL)("G", &c__0, &c__0, &orgnrm, &one, &n, &c__1, &d__[1], &n, info);
@@ -6739,7 +6701,7 @@ PLUMED_BLAS_F77_FUNC(dlasd1,DLASD1)(int *nl,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -6868,16 +6830,16 @@ PLUMED_BLAS_F77_FUNC(dlasd2,DLASD2)(int *nl,
}
eps = PLUMED_GMX_DOUBLE_EPS;
- d__1 = fabs(*alpha), d__2 = fabs(*beta);
+ d__1 = std::abs(*alpha), d__2 = std::abs(*beta);
tol = (d__1 > d__2) ? d__1 : d__2;
- d__2 = fabs(d__[n]);
+ d__2 = std::abs(d__[n]);
tol = eps * 8. * ((d__2 > tol) ? d__2 : tol);
*k = 1;
k2 = n + 1;
i__1 = n;
for (j = 2; j <= i__1; ++j) {
- if (fabs(z__[j]) <= tol) {
+ if (std::abs(z__[j]) <= tol) {
--k2;
idxp[k2] = j;
@@ -6897,14 +6859,14 @@ L100:
if (j > n) {
goto L110;
}
- if (fabs(z__[j]) <= tol) {
+ if (std::abs(z__[j]) <= tol) {
--k2;
idxp[k2] = j;
coltyp[j] = 4;
} else {
- if (fabs(d__[j] - d__[jprev]) <= tol) {
+ if (std::abs(d__[j] - d__[jprev]) <= tol) {
s = z__[jprev];
c__ = z__[j];
@@ -6988,7 +6950,7 @@ L120:
dsigma[1] = 0.;
hlftol = tol / 2.;
- if (fabs(dsigma[2]) <= hlftol) {
+ if (std::abs(dsigma[2]) <= hlftol) {
dsigma[2] = hlftol;
}
if (m > n) {
@@ -7002,7 +6964,7 @@ L120:
s = z__[m] / z__[1];
}
} else {
- if (fabs(z1) <= tol) {
+ if (std::abs(z1) <= tol) {
z__[1] = tol;
} else {
z__[1] = z1;
@@ -7053,7 +7015,7 @@ L120:
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -7097,10 +7059,6 @@ PLUMED_BLAS_F77_FUNC(dlasd3,DLASD3)(int *nl,
int c__0 = 0;
double zero = 0.0;
double one = 1.0;
- double *p1,*p2,t1,t2;
-
- p1 = &t1;
- p2 = &t2;
--d__;
q_dim1 = *ldq;
@@ -7140,7 +7098,7 @@ PLUMED_BLAS_F77_FUNC(dlasd3,DLASD3)(int *nl,
nlp2 = *nl + 2;
if (*k == 1) {
- d__[1] = fabs(z__[1]);
+ d__[1] = std::abs(z__[1]);
PLUMED_BLAS_F77_FUNC(dcopy,DCOPY)(&m, &vt2[vt2_dim1 + 1], ldvt2, &vt[vt_dim1 + 1], ldvt);
if (z__[1] > 0.) {
PLUMED_BLAS_F77_FUNC(dcopy,DCOPY)(&n, &u2[u2_dim1 + 1], &c__1, &u[u_dim1 + 1], &c__1);
@@ -7153,16 +7111,6 @@ PLUMED_BLAS_F77_FUNC(dlasd3,DLASD3)(int *nl,
return;
}
- i__1 = *k;
- for (i__ = 1; i__ <= i__1; ++i__) {
- t1 = dsigma[i__];
- t2 = dsigma[i__];
- /* force store and reload from memory */
- t1 = (*p1) + (*p2) - dsigma[i__];
-
- dsigma[i__] = t1;
- }
-
PLUMED_BLAS_F77_FUNC(dcopy,DCOPY)(k, &z__[1], &c__1, &q[q_offset], &c__1);
rho = PLUMED_BLAS_F77_FUNC(dnrm2,DNRM2)(k, &z__[1], &c__1);
@@ -7193,7 +7141,7 @@ PLUMED_BLAS_F77_FUNC(dlasd3,DLASD3)(int *nl,
z__[i__] *= u[i__ + j * u_dim1] * vt[i__ + j * vt_dim1] / (dsigma[
i__] - dsigma[j + 1]) / (dsigma[i__] + dsigma[j + 1]);
}
- d__2 = sqrt(fabs(z__[i__]));
+ d__2 = std::sqrt(std::abs(z__[i__]));
z__[i__] = (q[i__ + q_dim1] > 0) ? d__2 : -d__2;
}
@@ -7296,7 +7244,7 @@ L100:
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -7349,7 +7297,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
*info = 0;
if (*n == 1) {
- *sigma = sqrt(d__[1] * d__[1] + *rho * z__[1] * z__[1]);
+ *sigma = std::sqrt(d__[1] * d__[1] + *rho * z__[1] * z__[1]);
delta[1] = 1.;
work[1] = 1.;
return;
@@ -7369,7 +7317,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
temp = *rho / 2.;
- temp1 = temp / (d__[*n] + sqrt(d__[*n] * d__[*n] + temp));
+ temp1 = temp / (d__[*n] + std::sqrt(d__[*n] * d__[*n] + temp));
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
work[j] = d__[j] + d__[*n] + temp1;
@@ -7387,7 +7335,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
n] / (delta[*n] * work[*n]);
if (w <= 0.) {
- temp1 = sqrt(d__[*n] * d__[*n] + *rho);
+ temp1 = std::sqrt(d__[*n] * d__[*n] + *rho);
temp = z__[*n - 1] * z__[*n - 1] / ((d__[*n - 1] + temp1) * (d__[*
n] - d__[*n - 1] + *rho / (d__[*n] + temp1))) + z__[*n] *
z__[*n] / *rho;
@@ -7400,9 +7348,9 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
n];
b = z__[*n] * z__[*n] * delsq;
if (a < 0.) {
- tau = b * 2. / (sqrt(a * a + b * 4. * c__) - a);
+ tau = b * 2. / ( std::sqrt(a * a + b * 4. * c__) - a);
} else {
- tau = (a + sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
+ tau = (a + std::sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
}
}
@@ -7412,14 +7360,14 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
b = z__[*n] * z__[*n] * delsq;
if (a < 0.) {
- tau = b * 2. / (sqrt(a * a + b * 4. * c__) - a);
+ tau = b * 2. / ( std::sqrt(a * a + b * 4. * c__) - a);
} else {
- tau = (a + sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
+ tau = (a + std::sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
}
}
- eta = tau / (d__[*n] + sqrt(d__[*n] * d__[*n] + tau));
+ eta = tau / (d__[*n] + std::sqrt(d__[*n] * d__[*n] + tau));
*sigma = d__[*n] + eta;
i__1 = *n;
@@ -7438,17 +7386,17 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
temp = z__[*n] / (delta[*n] * work[*n]);
phi = z__[*n] * temp;
dphi = temp * temp;
- erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + fabs(tau) * (dpsi
+ erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + std::abs(tau) * (dpsi
+ dphi);
w = rhoinv + phi + psi;
- if (fabs(w) <= eps * erretm) {
+ if (std::abs(w) <= eps * erretm) {
goto L240;
}
@@ -7459,14 +7407,14 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
a = (dtnsq + dtnsq1) * w - dtnsq * dtnsq1 * (dpsi + dphi);
b = dtnsq * dtnsq1 * w;
if (c__ < 0.) {
- c__ = fabs(c__);
+ c__ = std::abs(c__);
}
- if ( fabs(c__)<PLUMED_GMX_DOUBLE_MIN) {
+ if ( std::abs(c__)<PLUMED_GMX_DOUBLE_MIN) {
eta = *rho - *sigma * *sigma;
} else if (a >= 0.) {
- eta = (a + sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ eta = (a + std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
} else {
- eta = b * 2. / (a - sqrt(fabs(a * a - b * 4. * c__)));
+ eta = b * 2. / (a - std::sqrt(std::abs(a * a - b * 4. * c__)));
}
if (w * eta > 0.) {
@@ -7478,7 +7426,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
}
tau += eta;
- eta /= *sigma + sqrt(eta + *sigma * *sigma);
+ eta /= *sigma + std::sqrt(eta + *sigma * *sigma);
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
delta[j] -= eta;
@@ -7497,12 +7445,12 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
temp = z__[*n] / (work[*n] * delta[*n]);
phi = z__[*n] * temp;
dphi = temp * temp;
- erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + fabs(tau) * (dpsi
+ erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + std::abs(tau) * (dpsi
+ dphi);
w = rhoinv + phi + psi;
@@ -7511,7 +7459,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
for (niter = iter; niter <= 20; ++niter) {
- if (fabs(w) <= eps * erretm) {
+ if (std::abs(w) <= eps * erretm) {
goto L240;
}
dtnsq1 = work[*n - 1] * delta[*n - 1];
@@ -7520,9 +7468,9 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
a = (dtnsq + dtnsq1) * w - dtnsq1 * dtnsq * (dpsi + dphi);
b = dtnsq1 * dtnsq * w;
if (a >= 0.) {
- eta = (a + sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ eta = (a + std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
} else {
- eta = b * 2. / (a - sqrt(fabs(a * a - b * 4. * c__)));
+ eta = b * 2. / (a - std::sqrt(std::abs(a * a - b * 4. * c__)));
}
if (w * eta > 0.) {
@@ -7534,7 +7482,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
}
tau += eta;
- eta /= *sigma + sqrt(eta + *sigma * *sigma);
+ eta /= *sigma + std::sqrt(eta + *sigma * *sigma);
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
delta[j] -= eta;
@@ -7553,12 +7501,12 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
temp = z__[*n] / (work[*n] * delta[*n]);
phi = z__[*n] * temp;
dphi = temp * temp;
- erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + fabs(tau) * (
+ erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + std::abs(tau) * (
dpsi + dphi);
w = rhoinv + phi + psi;
@@ -7574,7 +7522,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
delsq = (d__[ip1] - d__[*i__]) * (d__[ip1] + d__[*i__]);
delsq2 = delsq / 2.;
- temp = delsq2 / (d__[*i__] + sqrt(d__[*i__] * d__[*i__] + delsq2));
+ temp = delsq2 / (d__[*i__] + std::sqrt(d__[*i__] * d__[*i__] + delsq2));
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
work[j] = d__[j] + d__[*i__] + temp;
@@ -7604,11 +7552,11 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
a = c__ * delsq + z__[*i__] * z__[*i__] + z__[ip1] * z__[ip1];
b = z__[*i__] * z__[*i__] * delsq;
if (a > 0.) {
- tau = b * 2. / (a + sqrt(fabs(a * a - b * 4. * c__)));
+ tau = b * 2. / (a + std::sqrt(std::abs(a * a - b * 4. * c__)));
} else {
- tau = (a - sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ tau = (a - std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
}
- eta = tau / (d__[*i__] + sqrt(d__[*i__] * d__[*i__] + tau));
+ eta = tau / (d__[*i__] + std::sqrt(d__[*i__] * d__[*i__] + tau));
} else {
orgati = 0;
@@ -7617,11 +7565,11 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
a = c__ * delsq - z__[*i__] * z__[*i__] - z__[ip1] * z__[ip1];
b = z__[ip1] * z__[ip1] * delsq;
if (a < 0.) {
- tau = b * 2. / (a - sqrt(fabs(a * a + b * 4. * c__)));
+ tau = b * 2. / (a - std::sqrt(std::abs(a * a + b * 4. * c__)));
} else {
- tau = -(a + sqrt(fabs(a * a + b * 4. * c__))) / (c__ * 2.);
+ tau = -(a + std::sqrt(std::abs(a * a + b * 4. * c__))) / (c__ * 2.);
}
- eta = tau / (d__[ip1] + sqrt(fabs(d__[ip1] * d__[ip1] + tau)));
+ eta = tau / (d__[ip1] + std::sqrt(std::abs(d__[ip1] * d__[ip1] + tau)));
}
if (orgati) {
@@ -7654,7 +7602,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
dphi = 0.;
phi = 0.;
@@ -7686,10 +7634,10 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
dw = dpsi + dphi + temp * temp;
temp = z__[ii] * temp;
w += temp;
- erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + fabs(temp) * 3. +
- fabs(tau) * dw;
+ erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + std::abs(temp) * 3. +
+ std::abs(tau) * dw;
- if (fabs(w) <= eps * erretm) {
+ if (std::abs(w) <= eps * erretm) {
goto L240;
}
@@ -7712,8 +7660,8 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
}
a = (dtipsq + dtisq) * w - dtipsq * dtisq * dw;
b = dtipsq * dtisq * w;
- if ( fabs(c__)<PLUMED_GMX_DOUBLE_MIN) {
- if ( fabs(a)<PLUMED_GMX_DOUBLE_MIN) {
+ if ( std::abs(c__)<PLUMED_GMX_DOUBLE_MIN) {
+ if ( std::abs(a)<PLUMED_GMX_DOUBLE_MIN) {
if (orgati) {
a = z__[*i__] * z__[*i__] + dtipsq * dtipsq * (dpsi +
dphi);
@@ -7724,9 +7672,9 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
}
eta = b / a;
} else if (a <= 0.) {
- eta = (a - sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ eta = (a - std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
} else {
- eta = b * 2. / (a + sqrt(fabs(a * a - b * 4. * c__)));
+ eta = b * 2. / (a + std::sqrt(std::abs(a * a - b * 4. * c__)));
}
} else {
@@ -7785,7 +7733,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
}
tau += eta;
- eta /= *sigma + sqrt(*sigma * *sigma + eta);
+ eta /= *sigma + std::sqrt(*sigma * *sigma + eta);
prew = w;
@@ -7806,7 +7754,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
dphi = 0.;
phi = 0.;
@@ -7822,8 +7770,8 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
dw = dpsi + dphi + temp * temp;
temp = z__[ii] * temp;
w = rhoinv + phi + psi + temp;
- erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + fabs(temp) * 3. +
- fabs(tau) * dw;
+ erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + std::abs(temp) * 3. +
+ std::abs(tau) * dw;
if (w <= 0.) {
sg2lb = (sg2lb > tau) ? sg2lb : tau;
@@ -7833,11 +7781,11 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
swtch = 0;
if (orgati) {
- if (-w > fabs(prew) / 10.) {
+ if (-w > std::abs(prew) / 10.) {
swtch = 1;
}
} else {
- if (w > fabs(prew) / 10.) {
+ if (w > std::abs(prew) / 10.) {
swtch = 1;
}
}
@@ -7846,7 +7794,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
for (niter = iter; niter <= 20; ++niter) {
- if (fabs(w) <= eps * erretm) {
+ if (std::abs(w) <= eps * erretm) {
goto L240;
}
@@ -7872,8 +7820,8 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
}
a = (dtipsq + dtisq) * w - dtipsq * dtisq * dw;
b = dtipsq * dtisq * w;
- if (fabs(c__)<PLUMED_GMX_DOUBLE_MIN) {
- if (fabs(a)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(c__)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(a)<PLUMED_GMX_DOUBLE_MIN) {
if (! swtch) {
if (orgati) {
a = z__[*i__] * z__[*i__] + dtipsq * dtipsq *
@@ -7888,9 +7836,9 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
}
eta = b / a;
} else if (a <= 0.) {
- eta = (a - sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ eta = (a - std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
} else {
- eta = b * 2. / (a + sqrt(fabs(a * a - b * 4. * c__)));
+ eta = b * 2. / (a + std::sqrt(std::abs(a * a - b * 4. * c__)));
}
} else {
@@ -7956,7 +7904,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
}
tau += eta;
- eta /= *sigma + sqrt(*sigma * *sigma + eta);
+ eta /= *sigma + std::sqrt(*sigma * *sigma + eta);
*sigma += eta;
i__1 = *n;
@@ -7977,7 +7925,7 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
dphi = 0.;
phi = 0.;
@@ -7993,9 +7941,9 @@ PLUMED_BLAS_F77_FUNC(dlasd4,DLASD4)(int *n,
dw = dpsi + dphi + temp * temp;
temp = z__[ii] * temp;
w = rhoinv + phi + psi + temp;
- erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + fabs(temp) * 3.
- + fabs(tau) * dw;
- if (w * prew > 0. && fabs(w) > fabs(prew) / 10.) {
+ erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + std::abs(temp) * 3.
+ + std::abs(tau) * dw;
+ if (w * prew > 0. && std::abs(w) > std::abs(prew) / 10.) {
swtch = ! swtch;
}
@@ -8016,7 +7964,7 @@ L240:
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -8048,9 +7996,9 @@ PLUMED_BLAS_F77_FUNC(dlasd5,DLASD5)(int *i__,
b = delsq + *rho * (z__[1] * z__[1] + z__[2] * z__[2]);
c__ = *rho * z__[1] * z__[1] * delsq;
- tau = c__ * 2. / (b + sqrt(fabs(b * b - c__ * 4.)));
+ tau = c__ * 2. / (b + std::sqrt(std::abs(b * b - c__ * 4.)));
- tau /= d__[1] + sqrt(d__[1] * d__[1] + tau);
+ tau /= d__[1] + std::sqrt(d__[1] * d__[1] + tau);
*dsigma = d__[1] + tau;
delta[1] = -tau;
delta[2] = del - tau;
@@ -8061,12 +8009,12 @@ PLUMED_BLAS_F77_FUNC(dlasd5,DLASD5)(int *i__,
c__ = *rho * z__[2] * z__[2] * delsq;
if (b > 0.) {
- tau = c__ * -2. / (b + sqrt(b * b + c__ * 4.));
+ tau = c__ * -2. / (b + std::sqrt(b * b + c__ * 4.));
} else {
- tau = (b - sqrt(b * b + c__ * 4.)) / 2.;
+ tau = (b - std::sqrt(b * b + c__ * 4.)) / 2.;
}
- tau /= d__[2] + sqrt(fabs(d__[2] * d__[2] + tau));
+ tau /= d__[2] + std::sqrt(std::abs(d__[2] * d__[2] + tau));
*dsigma = d__[2] + tau;
delta[1] = -(del + tau);
delta[2] = -tau;
@@ -8079,11 +8027,11 @@ PLUMED_BLAS_F77_FUNC(dlasd5,DLASD5)(int *i__,
c__ = *rho * z__[2] * z__[2] * delsq;
if (b > 0.) {
- tau = (b + sqrt(b * b + c__ * 4.)) / 2.;
+ tau = (b + std::sqrt(b * b + c__ * 4.)) / 2.;
} else {
- tau = c__ * 2. / (-b + sqrt(b * b + c__ * 4.));
+ tau = c__ * 2. / (-b + std::sqrt(b * b + c__ * 4.));
}
- tau /= d__[2] + sqrt(d__[2] * d__[2] + tau);
+ tau /= d__[2] + std::sqrt(d__[2] * d__[2] + tau);
*dsigma = d__[2] + tau;
delta[1] = -(del + tau);
delta[2] = -tau;
@@ -8095,7 +8043,7 @@ PLUMED_BLAS_F77_FUNC(dlasd5,DLASD5)(int *i__,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -8176,13 +8124,13 @@ PLUMED_BLAS_F77_FUNC(dlasd6,DLASD6)(int *icompq,
idxc = idx + n;
idxp = idxc + n;
- d__1 = fabs(*alpha);
- d__2 = fabs(*beta);
+ d__1 = std::abs(*alpha);
+ d__2 = std::abs(*beta);
orgnrm = (d__1 > d__2) ? d__1 : d__2;
d__[*nl + 1] = 0.;
i__1 = n;
for (i__ = 1; i__ <= i__1; ++i__) {
- d__1 = fabs(d__[i__]);
+ d__1 = std::abs(d__[i__]);
if (d__1 > orgnrm)
orgnrm = d__1;
}
@@ -8217,7 +8165,7 @@ PLUMED_BLAS_F77_FUNC(dlasd6,DLASD6)(int *icompq,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -8342,17 +8290,17 @@ PLUMED_BLAS_F77_FUNC(dlasd7,DLASD7)(int *icompq,
eps = PLUMED_GMX_DOUBLE_EPS;
- d__1 = fabs(*alpha);
- d__2 = fabs(*beta);
+ d__1 = std::abs(*alpha);
+ d__2 = std::abs(*beta);
tol = (d__1>d__2) ? d__1 : d__2;
- d__2 = fabs(d__[n]);
+ d__2 = std::abs(d__[n]);
tol = eps * 64. * ((d__2>tol) ? d__2 : tol);
*k = 1;
k2 = n + 1;
i__1 = n;
for (j = 2; j <= i__1; ++j) {
- if (fabs(z__[j]) <= tol) {
+ if (std::abs(z__[j]) <= tol) {
--k2;
idxp[k2] = j;
@@ -8371,13 +8319,13 @@ L80:
if (j > n) {
goto L90;
}
- if (fabs(z__[j]) <= tol) {
+ if (std::abs(z__[j]) <= tol) {
--k2;
idxp[k2] = j;
} else {
- if (fabs(d__[j] - d__[jprev]) <= tol) {
+ if (std::abs(d__[j] - d__[jprev]) <= tol) {
*s = z__[jprev];
*c__ = z__[j];
@@ -8449,7 +8397,7 @@ L100:
dsigma[1] = 0.;
hlftol = tol / 2.;
- if (fabs(dsigma[2]) <= hlftol) {
+ if (std::abs(dsigma[2]) <= hlftol) {
dsigma[2] = hlftol;
}
if (m > n) {
@@ -8465,7 +8413,7 @@ L100:
PLUMED_BLAS_F77_FUNC(drot,DROT)(&c__1, &vf[m], &c__1, &vf[1], &c__1, c__, s);
PLUMED_BLAS_F77_FUNC(drot,DROT)(&c__1, &vl[m], &c__1, &vl[1], &c__1, c__, s);
} else {
- if (fabs(z1) <= tol) {
+ if (std::abs(z1) <= tol) {
z__[1] = tol;
} else {
z__[1] = z1;
@@ -8486,7 +8434,7 @@ L100:
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -8510,7 +8458,6 @@ PLUMED_BLAS_F77_FUNC(dlasd8,DLASD8)(int *icompq,
{
int difr_dim1, difr_offset, i__1, i__2;
double d__2;
- double *p1,*p2,t1,t2;
int i__, j;
double dj, rho;
@@ -8539,11 +8486,8 @@ PLUMED_BLAS_F77_FUNC(dlasd8,DLASD8)(int *icompq,
*info = 0;
- p1 = &t1;
- p2 = &t2;
-
if (*k == 1) {
- d__[1] = fabs(z__[1]);
+ d__[1] = std::abs(z__[1]);
difl[1] = d__[1];
if (*icompq == 1) {
difl[2] = 1.;
@@ -8552,14 +8496,6 @@ PLUMED_BLAS_F77_FUNC(dlasd8,DLASD8)(int *icompq,
return;
}
- i__1 = *k;
- for (i__ = 1; i__ <= i__1; ++i__) {
- t1 = dsigma[i__];
- t2 = dsigma[i__];
- /* force store and reload from memory */
- d__2 = (*p1) + (*p2) - dsigma[i__];
- }
-
iwk1 = 1;
iwk2 = iwk1 + *k;
iwk3 = iwk2 + *k;
@@ -8599,7 +8535,7 @@ PLUMED_BLAS_F77_FUNC(dlasd8,DLASD8)(int *icompq,
i__1 = *k;
for (i__ = 1; i__ <= i__1; ++i__) {
- d__2 = sqrt(fabs(work[iwk3i + i__]));
+ d__2 = std::sqrt(std::abs(work[iwk3i + i__]));
z__[i__] = (z__[i__] > 0) ? d__2 : -d__2;
}
@@ -8615,19 +8551,11 @@ PLUMED_BLAS_F77_FUNC(dlasd8,DLASD8)(int *icompq,
work[j] = -z__[j] / diflj / (dsigma[j] + dj);
i__2 = j - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
- t1 = dsigma[i__];
- t2 = dsigj;
- /* force store and reload from memory */
- t1 = (*p1) + (*p2) - diflj;
- work[i__] = z__[i__] / t1 / ( dsigma[i__] + dj);
+ work[i__] = z__[i__] / (dsigma[i__] + dsigj - diflj) / ( dsigma[i__] + dj);
}
i__2 = *k;
for (i__ = j + 1; i__ <= i__2; ++i__) {
- t1 = dsigma[i__];
- t2 = dsigjp;
- /* force store and reload from memory */
- t1 = (*p1) + (*p2) - difrj;
- work[i__] = z__[i__] / t1 / (dsigma[i__] + dj);
+ work[i__] = z__[i__] / (dsigma[i__] + dsigjp - difrj) / (dsigma[i__] + dj);
}
temp = PLUMED_BLAS_F77_FUNC(dnrm2,DNRM2)(k, &work[1], &c__1);
work[iwk2i + j] = PLUMED_BLAS_F77_FUNC(ddot,DDOT)(k, &work[1], &c__1, &vf[1], &c__1) / temp;
@@ -8852,7 +8780,6 @@ PLUMED_BLAS_F77_FUNC(dlasda,DLASDA)(int *icompq,
lf = 1;
ll = 1;
} else {
- i__1 = lvl - 1;
lf = (1 << (lvl-1));
ll = (lf << 1) - 1;
}
@@ -8863,7 +8790,6 @@ PLUMED_BLAS_F77_FUNC(dlasda,DLASDA)(int *icompq,
nl = iwork[ndiml + im1];
nr = iwork[ndimr + im1];
nlf = ic - nl;
- nrf = ic + 1;
if (i__ == ll) {
sqrei = *sqre;
} else {
@@ -8906,7 +8832,7 @@ PLUMED_BLAS_F77_FUNC(dlasda,DLASDA)(int *icompq,
}
}
-#include <ctype.h>
+#include <cctype>
#include "blas/blas.h"
#include "lapack.h"
@@ -8934,7 +8860,7 @@ PLUMED_BLAS_F77_FUNC(dlasdq,DLASDQ)(const char *uplo,
double *work,
int *info)
{
- const char xuplo=toupper(*uplo);
+ const char xuplo=std::toupper(*uplo);
int c_dim1, c_offset, u_dim1, u_offset, vt_dim1, vt_offset, i__1,
i__2;
int c__1 = 1;
@@ -9108,7 +9034,7 @@ PLUMED_BLAS_F77_FUNC(dlasdq,DLASDQ)(const char *uplo,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -9128,7 +9054,7 @@ PLUMED_BLAS_F77_FUNC(dlasdt,DLASDT)(int *n,
double temp;
int i,il,ir,llst,nlvl,ncrnt;
- temp = log( ((double) maxn) / ((double)(*msub+1))) / log(2.0);
+ temp = std::log( ((double) maxn) / ((double)(*msub+1))) / std::log(2.0);
*lvl = 1 + (int) temp;
@@ -9159,7 +9085,7 @@ PLUMED_BLAS_F77_FUNC(dlasdt,DLASDT)(int *n,
}
}
}
-#include <ctype.h>
+#include <cctype>
#include "lapack.h"
@@ -9177,7 +9103,7 @@ PLUMED_BLAS_F77_FUNC(dlaset,DLASET)(const char *uplo,
int *lda)
{
int i,j,k;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
if(ch=='U') {
for(j=1;j<*n;j++) {
@@ -9204,7 +9130,7 @@ PLUMED_BLAS_F77_FUNC(dlaset,DLASET)(const char *uplo,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -9239,14 +9165,14 @@ PLUMED_BLAS_F77_FUNC(dlasq1,DLASQ1)(int *n,
}
for(i=0;i<*n-1;i++) {
- d[i] = fabs(d[i]);
- dtemp = fabs(e[i]);
+ d[i] = std::abs(d[i]);
+ dtemp = std::abs(e[i]);
if(dtemp>sigmx)
sigmx=dtemp;
}
- d[*n-1] = fabs(d[*n-1]);
+ d[*n-1] = std::abs(d[*n-1]);
- if(fabs(sigmx)<PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(sigmx)<PLUMED_GMX_DOUBLE_MIN) {
PLUMED_BLAS_F77_FUNC(dlasrt,DLASRT)("D",n,d,&iinfo);
return;
}
@@ -9260,7 +9186,7 @@ PLUMED_BLAS_F77_FUNC(dlasq1,DLASQ1)(int *n,
* Squaring input data makes scaling by a power of the
* radix pointless.
*/
- scale = sqrt(eps/safemin);
+ scale = std::sqrt(eps/safemin);
i = 1;
j = 2;
PLUMED_BLAS_F77_FUNC(dcopy,DCOPY)(n,d,&i,work,&j);
@@ -9284,14 +9210,14 @@ PLUMED_BLAS_F77_FUNC(dlasq1,DLASQ1)(int *n,
k = 1;
if(*info==0) {
for(i=0;i<*n;i++)
- d[i]=sqrt(work[i]);
+ d[i]= std::sqrt(work[i]);
PLUMED_BLAS_F77_FUNC(dlascl,DLASCL)("G",&j,&j,&scale,&sigmx,n,&k,d,n,&iinfo);
}
return;
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -9373,9 +9299,9 @@ PLUMED_BLAS_F77_FUNC(dlasq2,DLASQ2)(int *n,
t = (z__[1] - z__[3] + z__[2]) * .5;
s = z__[3] * (z__[2] / t);
if (s <= t) {
- s = z__[3] * (z__[2] / (t * (sqrt(s / t + 1.) + 1.)));
+ s = z__[3] * (z__[2] / (t * ( std::sqrt(s / t + 1.) + 1.)));
} else {
- s = z__[3] * (z__[2] / (t + sqrt(t) * sqrt(t + s)));
+ s = z__[3] * (z__[2] / (t + std::sqrt(t) * std::sqrt(t + s)));
}
t = z__[1] + (s + z__[2]);
z__[3] *= z__[1] / t;
@@ -9418,9 +9344,8 @@ PLUMED_BLAS_F77_FUNC(dlasq2,DLASQ2)(int *n,
d__ += z__[(*n << 1) - 1];
d__1 = qmax, d__2 = z__[(*n << 1) - 1];
qmax = (d__1>d__2) ? d__1 : d__2;
- zmax = (qmax>zmax) ? qmax : zmax;
- if (fabs(e)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(e)<PLUMED_GMX_DOUBLE_MIN) {
i__1 = *n;
for (k = 2; k <= i__1; ++k) {
z__[k] = z__[(k << 1) - 1];
@@ -9432,7 +9357,7 @@ PLUMED_BLAS_F77_FUNC(dlasq2,DLASQ2)(int *n,
trace = d__ + e;
- if (fabs(trace)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(trace)<PLUMED_GMX_DOUBLE_MIN) {
z__[(*n << 1) - 1] = 0.;
return;
}
@@ -9445,13 +9370,13 @@ PLUMED_BLAS_F77_FUNC(dlasq2,DLASQ2)(int *n,
if(neginf>=0.0)
ieee = 0;
negzro = one/(neginf+one);
- if(fabs(negzro)>PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(negzro)>PLUMED_GMX_DOUBLE_MIN)
ieee = 0;
neginf = one/negzro;
if(neginf>=0)
ieee = 0;
newzro = negzro + zero;
- if(fabs(newzro-zero)>PLUMED_GMX_DOUBLE_MIN)
+ if(std::abs(newzro-zero)>PLUMED_GMX_DOUBLE_MIN)
ieee = 0;
posinf = one /newzro;
if(posinf<=one)
@@ -9560,7 +9485,7 @@ PLUMED_BLAS_F77_FUNC(dlasq2,DLASQ2)(int *n,
emax = 0.;
if (n0 > i0) {
- emin = fabs(z__[(n0 << 2) - 5]);
+ emin = std::abs(z__[(n0 << 2) - 5]);
} else {
emin = 0.;
}
@@ -9622,7 +9547,7 @@ L100:
}
- d__1 = 0., d__2 = qmin - sqrt(qmin) * 2. * sqrt(emax);
+ d__1 = 0., d__2 = qmin - std::sqrt(qmin) * 2. * std::sqrt(emax);
dmin__ = -((d__1>d__2) ? d__1 : d__2);
nbig = (n0 - i0 + 1) * 30;
@@ -9710,7 +9635,7 @@ L170:
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -9801,9 +9726,9 @@ L40:
t = (z__[nn - 7] - z__[nn - 3] + z__[nn - 5]) * .5;
s = z__[nn - 3] * (z__[nn - 5] / t);
if (s <= t) {
- s = z__[nn - 3] * (z__[nn - 5] / (t * (sqrt(s / t + 1.) + 1.)));
+ s = z__[nn - 3] * (z__[nn - 5] / (t * ( std::sqrt(s / t + 1.) + 1.)));
} else {
- s = z__[nn - 3] * (z__[nn - 5] / (t + sqrt(t) * sqrt(t + s)));
+ s = z__[nn - 3] * (z__[nn - 5] / (t + std::sqrt(t) * std::sqrt(t + s)));
}
t = z__[nn - 7] + (s + z__[nn - 5]);
z__[nn - 3] *= z__[nn - 7] / t;
@@ -9875,7 +9800,7 @@ L70:
goto L90;
} else if (*dmin__ < 0. && dmin1 > 0. && z__[4*(*n0 - 1) - *pp] < tol *
- (*sigma + dn1) && fabs(dn) < tol * *sigma) {
+ (*sigma + dn1) && std::abs(dn) < tol * *sigma) {
z__[4*(*n0 - 1) - *pp + 2] = 0.;
*dmin__ = 0.;
@@ -9923,7 +9848,7 @@ L90:
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -9967,15 +9892,15 @@ PLUMED_BLAS_F77_FUNC(dlasq4,DLASQ4)(int *i0,
nn = (*n0 << 2) + *pp;
if (*n0in == *n0) {
- if ( fabs(*dmin__ - *dn)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin__ + *dn) ||
- fabs(*dmin__ - *dn1)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin__ + *dn1)) {
+ if ( std::abs(*dmin__ - *dn)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin__ + *dn) ||
+ std::abs(*dmin__ - *dn1)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin__ + *dn1)) {
- b1 = sqrt(z__[nn - 3]) * sqrt(z__[nn - 5]);
- b2 = sqrt(z__[nn - 7]) * sqrt(z__[nn - 9]);
+ b1 = std::sqrt(z__[nn - 3]) * std::sqrt(z__[nn - 5]);
+ b2 = std::sqrt(z__[nn - 7]) * std::sqrt(z__[nn - 9]);
a2 = z__[nn - 7] + z__[nn - 5];
- if ( fabs(*dmin__ - *dn)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin__ + *dn) &&
- fabs(*dmin1 - *dn1)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin1 + *dn1)) {
+ if ( std::abs(*dmin__ - *dn)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin__ + *dn) &&
+ std::abs(*dmin1 - *dn1)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin1 + *dn1)) {
gap2 = *dmin2 - a2 - *dmin2 * .25;
if (gap2 > 0. && gap2 > b2) {
@@ -10005,7 +9930,7 @@ PLUMED_BLAS_F77_FUNC(dlasq4,DLASQ4)(int *i0,
*ttype = -4;
s = *dmin__ * .25;
- if (fabs(*dmin__ - *dn)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin__ + *dn)) {
+ if (std::abs(*dmin__ - *dn)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin__ + *dn)) {
gam = *dn;
a2 = 0.;
if (z__[nn - 5] > z__[nn - 7]) {
@@ -10015,7 +9940,6 @@ PLUMED_BLAS_F77_FUNC(dlasq4,DLASQ4)(int *i0,
np = nn - 9;
} else {
np = nn - (*pp << 1);
- b2 = z__[np - 2];
gam = *dn1;
if (z__[np - 4] > z__[np - 2]) {
return;
@@ -10032,7 +9956,7 @@ PLUMED_BLAS_F77_FUNC(dlasq4,DLASQ4)(int *i0,
a2 += b2;
i__1 = (*i0 << 2) - 1 + *pp;
for (i4 = np; i4 >= i__1; i4 += -4) {
- if (fabs(b2)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(b2)<PLUMED_GMX_DOUBLE_MIN) {
goto L20;
}
b1 = b2;
@@ -10050,10 +9974,10 @@ L20:
if (a2 < .563) {
- s = gam * (1. - sqrt(a2)) / (a2 + 1.);
+ s = gam * (1. - std::sqrt(a2)) / (a2 + 1.);
}
}
- } else if (fabs(*dmin__ - *dn2)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin__ + *dn2)) {
+ } else if (std::abs(*dmin__ - *dn2)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin__ + *dn2)) {
*ttype = -5;
s = *dmin__ * .25;
@@ -10073,7 +9997,7 @@ L20:
a2 += b2;
i__1 = (*i0 << 2) - 1 + *pp;
for (i4 = nn - 17; i4 >= i__1; i4 += -4) {
- if (fabs(b2)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(b2)<PLUMED_GMX_DOUBLE_MIN) {
goto L40;
}
b1 = b2;
@@ -10091,7 +10015,7 @@ L40:
}
if (a2 < .563) {
- s = gam * (1. - sqrt(a2)) / (a2 + 1.);
+ s = gam * (1. - std::sqrt(a2)) / (a2 + 1.);
}
} else {
@@ -10108,8 +10032,8 @@ L40:
} else if (*n0in == *n0 + 1) {
- if ( fabs(*dmin1 - *dn1)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin1 + *dn1) &&
- fabs(*dmin2 - *dn2)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin2 + *dn2)) {
+ if ( std::abs(*dmin1 - *dn1)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin1 + *dn1) &&
+ std::abs(*dmin2 - *dn2)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin2 + *dn2)) {
*ttype = -7;
s = *dmin1 * .333;
@@ -10118,7 +10042,7 @@ L40:
}
b1 = z__[nn - 5] / z__[nn - 7];
b2 = b1;
- if (fabs(b2)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(b2)<PLUMED_GMX_DOUBLE_MIN) {
goto L60;
}
i__1 = (*i0 << 2) - 1 + *pp;
@@ -10134,7 +10058,7 @@ L40:
}
}
L60:
- b2 = sqrt(b2 * 1.05);
+ b2 = std::sqrt(b2 * 1.05);
d__1 = b2;
a2 = *dmin1 / (d__1 * d__1 + 1.);
gap2 = *dmin2 * .5 - a2;
@@ -10149,7 +10073,7 @@ L60:
} else {
s = *dmin1 * .25;
- if (fabs(*dmin1 - *dn1)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin1 + *dn1)) {
+ if (std::abs(*dmin1 - *dn1)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin1 + *dn1)) {
s = *dmin1 * .5;
}
*ttype = -9;
@@ -10157,7 +10081,7 @@ L60:
} else if (*n0in == *n0 + 2) {
- if (fabs(*dmin2 - *dn2)<PLUMED_GMX_DOUBLE_EPS*fabs(*dmin2 + *dn2) &&
+ if (std::abs(*dmin2 - *dn2)<PLUMED_GMX_DOUBLE_EPS*std::abs(*dmin2 + *dn2) &&
z__[nn - 5] * 2. < z__[nn - 7]) {
*ttype = -10;
s = *dmin2 * .333;
@@ -10166,7 +10090,7 @@ L60:
}
b1 = z__[nn - 5] / z__[nn - 7];
b2 = b1;
- if (fabs(b2)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(b2)<PLUMED_GMX_DOUBLE_MIN) {
goto L80;
}
i__1 = (*i0 << 2) - 1 + *pp;
@@ -10181,10 +10105,10 @@ L60:
}
}
L80:
- b2 = sqrt(b2 * 1.05);
+ b2 = std::sqrt(b2 * 1.05);
d__1 = b2;
a2 = *dmin2 / (d__1 * d__1 + 1.);
- gap2 = z__[nn - 7] + z__[nn - 9] - sqrt(z__[nn - 11]) * sqrt(z__[
+ gap2 = z__[nn - 7] + z__[nn - 9] - std::sqrt(z__[nn - 11]) * std::sqrt(z__[
nn - 9]) - a2;
if (gap2 > 0. && gap2 > b2 * a2) {
d__1 = s, d__2 = a2 * (1. - a2 * 1.01 * (b2 / gap2) * b2);
@@ -10211,7 +10135,7 @@ L80:
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -10371,7 +10295,7 @@ PLUMED_BLAS_F77_FUNC(dlasq5,DLASQ5)(int *i0,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -10417,7 +10341,7 @@ PLUMED_BLAS_F77_FUNC(dlasq6,DLASQ6)(int *i0,
i__1 = 4*(*n0 - 3);
for (j4 = *i0*4; j4 <= i__1; j4 += 4) {
z__[j4 - 2] = d__ + z__[j4 - 1];
- if (fabs(z__[j4 - 2])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(z__[j4 - 2])<PLUMED_GMX_DOUBLE_MIN) {
z__[j4] = 0.;
d__ = z__[j4 + 1];
*dmin__ = d__;
@@ -10441,7 +10365,7 @@ PLUMED_BLAS_F77_FUNC(dlasq6,DLASQ6)(int *i0,
i__1 = 4*(*n0 - 3);
for (j4 = *i0 << 2; j4 <= i__1; j4 += 4) {
z__[j4 - 3] = d__ + z__[j4];
- if (fabs(z__[j4 - 3])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(z__[j4 - 3])<PLUMED_GMX_DOUBLE_MIN) {
z__[j4 - 1] = 0.;
d__ = z__[j4 + 2];
*dmin__ = d__;
@@ -10467,7 +10391,7 @@ PLUMED_BLAS_F77_FUNC(dlasq6,DLASQ6)(int *i0,
j4 = 4*(*n0 - 2) - *pp;
j4p2 = j4 + (*pp << 1) - 1;
z__[j4 - 2] = *dnm2 + z__[j4p2];
- if (fabs(z__[j4 - 2])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(z__[j4 - 2])<PLUMED_GMX_DOUBLE_MIN) {
z__[j4] = 0.;
*dnm1 = z__[j4p2 + 2];
*dmin__ = *dnm1;
@@ -10488,7 +10412,7 @@ PLUMED_BLAS_F77_FUNC(dlasq6,DLASQ6)(int *i0,
j4 += 4;
j4p2 = j4 + (*pp << 1) - 1;
z__[j4 - 2] = *dnm1 + z__[j4p2];
- if (fabs(z__[j4 - 2])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(z__[j4 - 2])<PLUMED_GMX_DOUBLE_MIN) {
z__[j4] = 0.;
*dn = z__[j4p2 + 2];
*dmin__ = *dn;
@@ -10513,7 +10437,7 @@ PLUMED_BLAS_F77_FUNC(dlasq6,DLASQ6)(int *i0,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -10537,7 +10461,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
int a_dim1, a_offset, i__1, i__2;
/* Local variables */
- int i__, j, info;
+ int i__, j;
double temp;
double ctemp, stemp;
@@ -10548,7 +10472,6 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
a -= a_offset;
/* Function Body */
- info = 0;
if (*m == 0 || *n == 0) {
return;
@@ -10561,7 +10484,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = 1; j <= i__1; ++j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__2 = *n;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[j + 1 + i__ * a_dim1];
@@ -10576,7 +10499,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = *m - 1; j >= 1; --j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[j + 1 + i__ * a_dim1];
@@ -10594,7 +10517,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = 2; j <= i__1; ++j) {
ctemp = c__[j - 1];
stemp = s[j - 1];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__2 = *n;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[j + i__ * a_dim1];
@@ -10609,7 +10532,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = *m; j >= 2; --j) {
ctemp = c__[j - 1];
stemp = s[j - 1];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[j + i__ * a_dim1];
@@ -10627,7 +10550,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = 1; j <= i__1; ++j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__2 = *n;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[j + i__ * a_dim1];
@@ -10642,7 +10565,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = *m - 1; j >= 1; --j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[j + i__ * a_dim1];
@@ -10663,7 +10586,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = 1; j <= i__1; ++j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[i__ + (j + 1) * a_dim1];
@@ -10678,7 +10601,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = *n - 1; j >= 1; --j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__1 = *m;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[i__ + (j + 1) * a_dim1];
@@ -10696,7 +10619,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = 2; j <= i__1; ++j) {
ctemp = c__[j - 1];
stemp = s[j - 1];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[i__ + j * a_dim1];
@@ -10711,7 +10634,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = *n; j >= 2; --j) {
ctemp = c__[j - 1];
stemp = s[j - 1];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__1 = *m;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[i__ + j * a_dim1];
@@ -10729,7 +10652,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = 1; j <= i__1; ++j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[i__ + j * a_dim1];
@@ -10744,7 +10667,7 @@ PLUMED_BLAS_F77_FUNC(dlasr,DLASR)(const char *side,
for (j = *n - 1; j >= 1; --j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || fabs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_DOUBLE_EPS || std::abs(stemp)>PLUMED_GMX_DOUBLE_MIN) {
i__1 = *m;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[i__ + j * a_dim1];
@@ -10805,7 +10728,6 @@ PLUMED_BLAS_F77_FUNC(dlasrt,DLASRT)(const char *id,
*info = -2;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
if (*n <= 1) {
@@ -11006,8 +10928,7 @@ void PLUMED_BLAS_F77_FUNC(dlasrt2,DLASRT2)(const char *id,
*info = -2;
}
if (*info != 0) {
- i__1 = -(*info);
- return;
+ return;
}
if (*n <= 1) {
@@ -11175,7 +11096,7 @@ L110:
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -11195,8 +11116,8 @@ PLUMED_BLAS_F77_FUNC(dlassq,DLASSQ)(int *n,
if(*n>0) {
for(ix=0;ix<=(*n-1)*(*incx);ix+=*incx) {
- if(fabs(x[ix])>PLUMED_GMX_DOUBLE_MIN) {
- absxi = fabs(x[ix]);
+ if(std::abs(x[ix])>PLUMED_GMX_DOUBLE_MIN) {
+ absxi = std::abs(x[ix]);
if(*scale<absxi) {
t = *scale/absxi;
t = t*t;
@@ -11213,7 +11134,7 @@ PLUMED_BLAS_F77_FUNC(dlassq,DLASSQ)(int *n,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -11245,9 +11166,9 @@ PLUMED_BLAS_F77_FUNC(dlasv2,DLASV2)(double *f,
int gasmal;
ft = *f;
- fa = fabs(ft);
+ fa = std::abs(ft);
ht = *h__;
- ha = fabs(*h__);
+ ha = std::abs(*h__);
pmax = 1;
swap = ha > fa;
@@ -11262,8 +11183,8 @@ PLUMED_BLAS_F77_FUNC(dlasv2,DLASV2)(double *f,
}
gt = *g;
- ga = fabs(gt);
- if (fabs(ga)<PLUMED_GMX_DOUBLE_MIN) {
+ ga = std::abs(gt);
+ if (std::abs(ga)<PLUMED_GMX_DOUBLE_MIN) {
*ssmin = ha;
*ssmax = fa;
@@ -11293,7 +11214,7 @@ PLUMED_BLAS_F77_FUNC(dlasv2,DLASV2)(double *f,
if (gasmal) {
d__ = fa - ha;
- if ( fabs( fa - d__ )<PLUMED_GMX_DOUBLE_EPS*fabs( fa + d__ )) {
+ if ( std::abs( fa - d__ )<PLUMED_GMX_DOUBLE_EPS*std::abs( fa + d__ )) {
l = 1.;
} else {
l = d__ / fa;
@@ -11304,28 +11225,28 @@ PLUMED_BLAS_F77_FUNC(dlasv2,DLASV2)(double *f,
mm = m * m;
tt = t * t;
- s = sqrt(tt + mm);
+ s = std::sqrt(tt + mm);
- if ( fabs(l)<PLUMED_GMX_DOUBLE_MIN) {
- r__ = fabs(m);
+ if ( std::abs(l)<PLUMED_GMX_DOUBLE_MIN) {
+ r__ = std::abs(m);
} else {
- r__ = sqrt(l * l + mm);
+ r__ = std::sqrt(l * l + mm);
}
a = (s + r__) * .5;
*ssmin = ha / a;
*ssmax = fa * a;
- if ( fabs(mm)<PLUMED_GMX_DOUBLE_MIN) {
+ if ( std::abs(mm)<PLUMED_GMX_DOUBLE_MIN) {
- if (fabs(l)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(l)<PLUMED_GMX_DOUBLE_MIN) {
t = ( (ft>0) ? 2.0 : -2.0) * ( (gt>0) ? 1.0 : -1.0);
} else {
- t = gt / ( (ft>0) ? d__ : d__) + m / t;
+ t = gt / ( (ft>0) ? d__ : -d__) + m / t;
}
} else {
t = (m / (s + t) + m / (r__ + l)) * (a + 1.);
}
- l = sqrt(t * t + 4.);
+ l = std::sqrt(t * t + 4.);
crt = 2. / l;
srt = t / l;
clt = (crt + srt * m) / a;
@@ -11433,7 +11354,7 @@ PLUMED_BLAS_F77_FUNC(dlaswp,DLASWP)(int *n,
}
}
}
-#include <ctype.h>
+#include <cctype>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -11457,7 +11378,7 @@ PLUMED_BLAS_F77_FUNC(dlatrd,DLATRD)(const char * uplo,
int i,iw;
int ti1,ti2,ti3;
double one,zero,minusone,alpha;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
one=1.0;
minusone=-1.0;
@@ -11597,7 +11518,7 @@ PLUMED_BLAS_F77_FUNC(dlatrd,DLATRD)(const char * uplo,
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -12169,7 +12090,6 @@ PLUMED_BLAS_F77_FUNC(dorm2l,DORM2L)(const char *side,
nq = *n;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -12236,7 +12156,7 @@ PLUMED_BLAS_F77_FUNC(dorm2r,DORM2R)(const char *side,
{
int a_dim1, a_offset, c_dim1, c_offset, i__1, i__2;
- int i__, i1, i2, i3, ic, jc, mi, ni, nq;
+ int i__, i1, i2, i3, ic, jc, mi, ni;
double aii;
int left;
int notran;
@@ -12256,12 +12176,6 @@ PLUMED_BLAS_F77_FUNC(dorm2r,DORM2R)(const char *side,
ic = jc = 0;
- if (left) {
- nq = *m;
- } else {
- nq = *n;
- }
-
if (*m <= 0 || *n <= 0 || *k <= 0) {
return;
}
@@ -12444,7 +12358,7 @@ PLUMED_BLAS_F77_FUNC(dormbr,DORMBR)(const char *vect,
}
}
-#include <ctype.h>
+#include <cctype>
#include "lapack.h"
#include "real.h"
@@ -12466,8 +12380,8 @@ PLUMED_BLAS_F77_FUNC(dorml2,DORML2)(const char *side,
double *work,
int *info)
{
- const char xside=toupper(*side);
- const char xtrans=toupper(*trans);
+ const char xside=std::toupper(*side);
+ const char xtrans=std::toupper(*trans);
int i,i1,i2,i3,ni,mi,ic,jc;
double aii;
@@ -12581,7 +12495,6 @@ PLUMED_BLAS_F77_FUNC(dormlq,DORMLQ)(const char *side,
work[1] = (double) lwkopt;
if (*info != 0) {
- i__1 = -(*info);
return;
} else if (lquery) {
return;
@@ -12600,8 +12513,6 @@ PLUMED_BLAS_F77_FUNC(dormlq,DORMLQ)(const char *side,
nb = *lwork / ldwork;
nbmin = DORMLQ_MINBLOCKSIZE;
}
- } else {
- iws = nw;
}
if (nb < nbmin || nb >= *k) {
@@ -12719,7 +12630,6 @@ PLUMED_BLAS_F77_FUNC(dormql,DORMQL)(const char *side, const char *trans, int *m,
work[1] = (double) lwkopt;
if (*info != 0) {
- i__1 = -(*info);
return;
} else if (lquery) {
return;
@@ -12738,8 +12648,6 @@ PLUMED_BLAS_F77_FUNC(dormql,DORMQL)(const char *side, const char *trans, int *m,
nb = *lwork / ldwork;
nbmin = DORMQL_MINBLOCKSIZE;
}
- } else {
- iws = nw;
}
if (nb < nbmin || nb >= *k) {
@@ -12856,7 +12764,6 @@ PLUMED_BLAS_F77_FUNC(dormqr,DORMQR)(const char *side,
work[1] = (double) lwkopt;
if (*info != 0) {
- i__1 = -(*info);
return;
} else if (lquery) {
return;
@@ -12875,8 +12782,6 @@ PLUMED_BLAS_F77_FUNC(dormqr,DORMQR)(const char *side,
nb = *lwork / ldwork;
nbmin = DORMQR_MINBLOCKSIZE;
}
- } else {
- iws = nw;
}
if (nb < nbmin || nb >= *k) {
@@ -13039,7 +12944,7 @@ PLUMED_BLAS_F77_FUNC(dormtr,DORMTR)(const char *side,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -13147,7 +13052,6 @@ PLUMED_BLAS_F77_FUNC(dstebz,DSTEBZ)(const char *range,
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -13192,7 +13096,7 @@ PLUMED_BLAS_F77_FUNC(dstebz,DSTEBZ)(const char *range,
d__1 = e[j - 1];
tmp1 = d__1 * d__1;
d__2 = ulp;
- if (fabs(d__[j] * d__[j - 1]) * (d__2 * d__2) + safemn
+ if (std::abs(d__[j] * d__[j - 1]) * (d__2 * d__2) + safemn
> tmp1) {
isplit[*nsplit] = j - 1;
++(*nsplit);
@@ -13213,7 +13117,7 @@ PLUMED_BLAS_F77_FUNC(dstebz,DSTEBZ)(const char *range,
i__1 = *n - 1;
for (j = 1; j <= i__1; ++j) {
- tmp2 = sqrt(work[j]);
+ tmp2 = std::sqrt(work[j]);
d__1 = gu, d__2 = d__[j] + tmp1 + tmp2;
gu = (d__1>d__2) ? d__1 : d__2;
d__1 = gl, d__2 = d__[j] - tmp1 - tmp2;
@@ -13225,13 +13129,13 @@ PLUMED_BLAS_F77_FUNC(dstebz,DSTEBZ)(const char *range,
gu = (d__1>d__2) ? d__1 : d__2;
d__1 = gl, d__2 = d__[*n] - tmp1;
gl = (d__1<d__2) ? d__1 : d__2;
- d__1 = fabs(gl);
- d__2 = fabs(gu);
+ d__1 = std::abs(gl);
+ d__2 = std::abs(gu);
tnorm = (d__1>d__2) ? d__1 : d__2;
gl = gl - tnorm * 2. * ulp * *n - pivmin * 4.;
gu = gu + tnorm * 2. * ulp * *n + pivmin * 2.;
- itmax = (int) ((log(tnorm + pivmin) - log(pivmin)) / log(2.)) + 2;
+ itmax = (int) ((std::log(tnorm + pivmin) - std::log(pivmin)) / std::log(2.)) + 2;
if (*abstol <= 0.) {
atoli = ulp * tnorm;
} else {
@@ -13281,14 +13185,14 @@ PLUMED_BLAS_F77_FUNC(dstebz,DSTEBZ)(const char *range,
/* avoid warnings for high gcc optimization */
wlu = wul = 1.0;
- d__3 = fabs(d__[1]) + fabs(e[1]);
- d__4 = fabs(d__[*n]) + fabs(e[*n - 1]);
+ d__3 = std::abs(d__[1]) + std::abs(e[1]);
+ d__4 = std::abs(d__[*n]) + std::abs(e[*n - 1]);
tnorm = (d__3>d__4) ? d__3 : d__4;
i__1 = *n - 1;
for (j = 2; j <= i__1; ++j) {
d__4 = tnorm;
- d__5 = fabs(d__[j]) + fabs(e[j - 1]) + fabs(e[j]);
+ d__5 = std::abs(d__[j]) + std::abs(e[j - 1]) + std::abs(e[j]);
tnorm = (d__4>d__5) ? d__4 : d__5;
}
@@ -13341,7 +13245,7 @@ PLUMED_BLAS_F77_FUNC(dstebz,DSTEBZ)(const char *range,
i__2 = iend - 1;
for (j = ibegin; j <= i__2; ++j) {
- tmp2 = fabs(e[j]);
+ tmp2 = std::abs(e[j]);
d__1 = gu, d__2 = d__[j] + tmp1 + tmp2;
gu = (d__1>d__2) ? d__1 : d__2;
d__1 = gl, d__2 = d__[j] - tmp1 - tmp2;
@@ -13353,15 +13257,15 @@ PLUMED_BLAS_F77_FUNC(dstebz,DSTEBZ)(const char *range,
gu = (d__1>d__2) ? d__1 : d__2;
d__1 = gl, d__2 = d__[iend] - tmp1;
gl = (d__1<d__2) ? d__1 : d__2;
- d__1 = fabs(gl);
- d__2 = fabs(gu);
+ d__1 = std::abs(gl);
+ d__2 = std::abs(gu);
bnorm = (d__1>d__2) ? d__1 : d__2;
gl = gl - bnorm * 2. * ulp * in - pivmin * 2.;
gu = gu + bnorm * 2. * ulp * in + pivmin * 2.;
if (*abstol <= 0.) {
- d__1 = fabs(gl);
- d__2 = fabs(gu);
+ d__1 = std::abs(gl);
+ d__2 = std::abs(gu);
atoli = ulp * ((d__1>d__2) ? d__1 : d__2);
} else {
atoli = *abstol;
@@ -13390,7 +13294,7 @@ PLUMED_BLAS_F77_FUNC(dstebz,DSTEBZ)(const char *range,
nwu += iwork[in + 1];
iwoff = *m - iwork[1];
- itmax = (int) ((log(gu - gl + pivmin) - log(pivmin)) / log(2.)
+ itmax = (int) ((std::log(gu - gl + pivmin) - std::log(pivmin)) / std::log(2.)
) + 2;
PLUMED_BLAS_F77_FUNC(dlaebz,DLAEBZ)(&c__2, &itmax, &in, &in, &c__1, &nb, &atoli, &rtoli, &
pivmin, &d__[ibegin], &e[ibegin], &work[ibegin], idumma, &
@@ -13524,7 +13428,7 @@ PLUMED_BLAS_F77_FUNC(dstebz,DSTEBZ)(const char *range,
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -13658,8 +13562,8 @@ PLUMED_BLAS_F77_FUNC(dstegr,DSTEGR)(const char *jobz,
eps = PLUMED_GMX_DOUBLE_EPS;
smlnum = safmin / eps;
bignum = 1. / smlnum;
- rmin = sqrt(smlnum);
- d__1 = sqrt(bignum), d__2 = 1. / sqrt(sqrt(safmin));
+ rmin = std::sqrt(smlnum);
+ d__1 = std::sqrt(bignum), d__2 = 1. / std::sqrt(sqrt(safmin));
rmax = (d__1<d__2) ? d__1 : d__2;
scale = 1.;
tnrm = PLUMED_BLAS_F77_FUNC(dlanst,DLANST)("M", n, &d__[1], &e[1]);
@@ -13668,7 +13572,7 @@ PLUMED_BLAS_F77_FUNC(dstegr,DSTEGR)(const char *jobz,
} else if (tnrm > rmax) {
scale = rmax / tnrm;
}
- if ( fabs(scale-1.0)>PLUMED_GMX_DOUBLE_EPS) {
+ if ( std::abs(scale-1.0)>PLUMED_GMX_DOUBLE_EPS) {
PLUMED_BLAS_F77_FUNC(dscal,DSCAL)(n, &scale, &d__[1], &c__1);
i__1 = *n - 1;
PLUMED_BLAS_F77_FUNC(dscal,DSCAL)(&i__1, &scale, &e[1], &c__1);
@@ -13710,7 +13614,7 @@ PLUMED_BLAS_F77_FUNC(dstegr,DSTEGR)(const char *jobz,
w[j] += e[iwork[iinspl + itmp - 1]];
}
- if (fabs(scale-1.0)>PLUMED_GMX_DOUBLE_EPS) {
+ if (std::abs(scale-1.0)>PLUMED_GMX_DOUBLE_EPS) {
d__1 = 1. / scale;
PLUMED_BLAS_F77_FUNC(dscal,DSCAL)(m, &d__1, &w[1], &c__1);
}
@@ -13750,7 +13654,7 @@ PLUMED_BLAS_F77_FUNC(dstegr,DSTEGR)(const char *jobz,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -13837,7 +13741,6 @@ PLUMED_BLAS_F77_FUNC(dstein,DSTEIN)(int *n,
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -13876,19 +13779,19 @@ PLUMED_BLAS_F77_FUNC(dstein,DSTEIN)(int *n,
}
gpind = b1;
- onenrm = fabs(d__[b1]) + fabs(e[b1]);
+ onenrm = std::abs(d__[b1]) + std::abs(e[b1]);
d__3 = onenrm;
- d__4 = fabs(d__[bn]) + fabs(e[bn - 1]);
+ d__4 = std::abs(d__[bn]) + std::abs(e[bn - 1]);
onenrm = (d__3>d__4) ? d__3 : d__4;
i__2 = bn - 1;
for (i__ = b1 + 1; i__ <= i__2; ++i__) {
d__4 = onenrm;
- d__5 = fabs(d__[i__]) + fabs(e[i__ - 1]) + fabs(e[i__]);
+ d__5 = std::abs(d__[i__]) + std::abs(e[i__ - 1]) + std::abs(e[i__]);
onenrm = (d__4>d__5) ? d__4 : d__5;
}
ortol = onenrm * .001;
- dtpcrt = sqrt(.1 / blksiz);
+ dtpcrt = std::sqrt(.1 / blksiz);
jblk = 0;
i__2 = *m;
@@ -13906,7 +13809,7 @@ PLUMED_BLAS_F77_FUNC(dstein,DSTEIN)(int *n,
}
if (jblk > 1) {
- eps1 = fabs(eps * xj);
+ eps1 = std::abs(eps * xj);
pertol = eps1 * 10.;
sep = xj - xjm;
if (sep < pertol) {
@@ -13936,7 +13839,7 @@ L70:
}
d__2 = eps;
- d__3 = fabs(work[indrv4 + blksiz]);
+ d__3 = std::abs(work[indrv4 + blksiz]);
scl = blksiz * onenrm * ((d__2>d__3) ? d__2 : d__3) / PLUMED_BLAS_F77_FUNC(dasum,DASUM)(&blksiz, &work[
indrv1 + 1], &c__1);
PLUMED_BLAS_F77_FUNC(dscal,DSCAL)(&blksiz, &scl, &work[indrv1 + 1], &c__1);
@@ -13948,7 +13851,7 @@ L70:
if (jblk == 1) {
goto L90;
}
- if (fabs(xj - xjm) > ortol) {
+ if (std::abs(xj - xjm) > ortol) {
gpind = j;
}
if (gpind != j) {
@@ -13963,7 +13866,7 @@ L70:
L90:
jmax = PLUMED_BLAS_F77_FUNC(idamax,IDAMAX)(&blksiz, &work[indrv1 + 1], &c__1);
- nrm = fabs(work[indrv1 + jmax]);
+ nrm = std::abs(work[indrv1 + jmax]);
if (nrm < dtpcrt) {
goto L70;
@@ -14007,7 +13910,7 @@ L120:
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -14103,8 +14006,8 @@ PLUMED_BLAS_F77_FUNC(dsteqr,DSTEQR)(const char * compz,
safmin = minval*(1.0+PLUMED_GMX_DOUBLE_EPS);
safmax = 1. / safmin;
- ssfmax = sqrt(safmax) / 3.;
- ssfmin = sqrt(safmin) / eps2;
+ ssfmax = std::sqrt(safmax) / 3.;
+ ssfmin = std::sqrt(safmin) / eps2;
if (icompz == 2) {
PLUMED_BLAS_F77_FUNC(dlaset,DLASET)("Full", n, n, &c_b9, &c_b10, &z__[z_offset], ldz);
@@ -14126,11 +14029,11 @@ L10:
if (l1 <= nm1) {
i__1 = nm1;
for (m = l1; m <= i__1; ++m) {
- tst = fabs(e[m]);
- if (fabs(tst)<PLUMED_GMX_DOUBLE_MIN) {
+ tst = std::abs(e[m]);
+ if (std::abs(tst)<PLUMED_GMX_DOUBLE_MIN) {
goto L30;
}
- if (tst <= sqrt(fabs(d__[m])) * sqrt(fabs(d__[m + 1])) * eps) {
+ if (tst <= std::sqrt(std::abs(d__[m])) * std::sqrt(std::abs(d__[m + 1])) * eps) {
e[m] = 0.;
goto L30;
}
@@ -14151,7 +14054,7 @@ L30:
i__1 = lend - l + 1;
anorm = PLUMED_BLAS_F77_FUNC(dlanst,DLANST)("I", &i__1, &d__[l], &e[l]);
iscale = 0;
- if (fabs(anorm)<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(anorm)<PLUMED_GMX_DOUBLE_MIN) {
goto L10;
}
if (anorm > ssfmax) {
@@ -14172,7 +14075,7 @@ L30:
info);
}
- if (fabs(d__[lend]) < fabs(d__[l])) {
+ if (std::abs(d__[lend]) < std::abs(d__[l])) {
lend = lsv;
l = lendsv;
}
@@ -14184,9 +14087,9 @@ L40:
lendm1 = lend - 1;
i__1 = lendm1;
for (m = l; m <= i__1; ++m) {
- d__2 = fabs(e[m]);
+ d__2 = std::abs(e[m]);
tst = d__2 * d__2;
- if (tst <= eps2 * fabs(d__[m]) * fabs(d__[m+ 1]) + safmin) {
+ if (tst <= eps2 * std::abs(d__[m]) * std::abs(d__[m+ 1]) + safmin) {
goto L60;
}
}
@@ -14283,9 +14186,9 @@ L90:
lendp1 = lend + 1;
i__1 = lendp1;
for (m = l; m >= i__1; --m) {
- d__2 = fabs(e[m - 1]);
+ d__2 = std::abs(e[m - 1]);
tst = d__2 * d__2;
- if (tst <= eps2 * fabs(d__[m]) * fabs(d__[m- 1]) + safmin) {
+ if (tst <= eps2 * std::abs(d__[m]) * std::abs(d__[m- 1]) + safmin) {
goto L110;
}
}
@@ -14399,7 +14302,7 @@ L140:
}
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(e[i__])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(e[i__])>PLUMED_GMX_DOUBLE_MIN) {
++(*info);
}
}
@@ -14440,7 +14343,7 @@ L190:
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -14498,8 +14401,8 @@ PLUMED_BLAS_F77_FUNC(dsterf,DSTERF)(int *n,
d__1 = eps;
eps2 = d__1 * d__1;
safmax = 1. / safmin;
- ssfmax = sqrt(safmax) / 3.;
- ssfmin = sqrt(safmin) / eps2;
+ ssfmax = std::sqrt(safmax) / 3.;
+ ssfmin = std::sqrt(safmin) / eps2;
nmaxit = *n * 30;
sigma = 0.;
@@ -14517,8 +14420,8 @@ L10:
}
i__1 = *n - 1;
for (m = l1; m <= i__1; ++m) {
- if (fabs(e[m]) <= sqrt(fabs(d__[m])) *
- sqrt(fabs(d__[m + 1])) * eps) {
+ if (std::abs(e[m]) <= std::sqrt(std::abs(d__[m])) *
+ std::sqrt(std::abs(d__[m + 1])) * eps) {
e[m] = 0.;
goto L30;
}
@@ -14562,7 +14465,7 @@ L30:
e[i__] = d__1 * d__1;
}
- if (fabs(d__[lend]) < fabs(d__[l])) {
+ if (std::abs(d__[lend]) < std::abs(d__[l])) {
lend = lsv;
l = lendsv;
}
@@ -14573,7 +14476,7 @@ L50:
if (l != lend) {
i__1 = lend - 1;
for (m = l; m <= i__1; ++m) {
- if (fabs(e[m]) <= eps2 * fabs(d__[m] * d__[m + 1])) {
+ if (std::abs(e[m]) <= eps2 * std::abs(d__[m] * d__[m + 1])) {
goto L70;
}
}
@@ -14589,7 +14492,7 @@ L70:
goto L90;
}
if (m == l + 1) {
- rte = sqrt(e[l]);
+ rte = std::sqrt(e[l]);
PLUMED_BLAS_F77_FUNC(dlae2,DLAE2)(&d__[l], &rte, &d__[l + 1], &rt1, &rt2);
d__[l] = rt1;
d__[l + 1] = rt2;
@@ -14606,7 +14509,7 @@ L70:
}
++jtot;
- rte = sqrt(e[l]);
+ rte = std::sqrt(e[l]);
sigma = (d__[l + 1] - p) / (rte * 2.);
r__ = PLUMED_BLAS_F77_FUNC(dlapy2,DLAPY2)(&sigma, &c_b32);
sigma = p - rte / (sigma + ( (sigma>0) ? r__ : -r__));
@@ -14630,7 +14533,7 @@ L70:
alpha = d__[i__];
gamma = c__ * (alpha - sigma) - s * oldgam;
d__[i__ + 1] = oldgam + (alpha - gamma);
- if (fabs(c__)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(c__)>PLUMED_GMX_DOUBLE_MIN) {
p = gamma * gamma / c__;
} else {
p = oldc * bb;
@@ -14655,7 +14558,7 @@ L90:
L100:
i__1 = lend + 1;
for (m = l; m >= i__1; --m) {
- if (fabs(e[m - 1]) <= eps2 * fabs(d__[m] * d__[m - 1])) {
+ if (std::abs(e[m - 1]) <= eps2 * std::abs(d__[m] * d__[m - 1])) {
goto L120;
}
}
@@ -14671,7 +14574,7 @@ L120:
}
if (m == l - 1) {
- rte = sqrt(e[l - 1]);
+ rte = std::sqrt(e[l - 1]);
PLUMED_BLAS_F77_FUNC(dlae2,DLAE2)(&d__[l], &rte, &d__[l - 1], &rt1, &rt2);
d__[l] = rt1;
d__[l - 1] = rt2;
@@ -14688,7 +14591,7 @@ L120:
}
++jtot;
- rte = sqrt(e[l - 1]);
+ rte = std::sqrt(e[l - 1]);
sigma = (d__[l - 1] - p) / (rte * 2.);
r__ = PLUMED_BLAS_F77_FUNC(dlapy2,DLAPY2)(&sigma, &c_b32);
sigma = p - rte / (sigma + ( (sigma>0) ? r__ : -r__));
@@ -14712,7 +14615,7 @@ L120:
alpha = d__[i__ + 1];
gamma = c__ * (alpha - sigma) - s * oldgam;
d__[i__] = oldgam + (alpha - gamma);
- if (fabs(c__)>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(c__)>PLUMED_GMX_DOUBLE_MIN) {
p = gamma * gamma / c__;
} else {
p = oldc * bb;
@@ -14751,7 +14654,7 @@ L150:
}
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(e[i__])>PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(e[i__])>PLUMED_GMX_DOUBLE_MIN) {
++(*info);
}
}
@@ -14810,7 +14713,7 @@ PLUMED_BLAS_F77_FUNC(dstevr,DSTEVR)(const char *jobz,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -14836,7 +14739,7 @@ PLUMED_BLAS_F77_FUNC(dsyevr,DSYEVR)(const char *jobz, const char *range, const c
/* Local variables */
int c__1 = 1;
int i__, j, nb, jj;
- double eps, vll, vuu, tmp1;
+ double eps, tmp1;
int indd, inde;
double anrm;
int imax;
@@ -14848,10 +14751,10 @@ PLUMED_BLAS_F77_FUNC(dsyevr,DSYEVR)(const char *jobz, const char *range, const c
int lwmin;
int lower, wantz;
int alleig, indeig;
- int iscale, ieeeok, indibl, indifl;
+ int iscale, indibl, indifl;
int valeig;
double safmin,minval;
- double abstll, bignum;
+ double bignum;
int indtau;
int indwkn;
int liwmin;
@@ -14859,10 +14762,6 @@ PLUMED_BLAS_F77_FUNC(dsyevr,DSYEVR)(const char *jobz, const char *range, const c
double smlnum;
int lwkopt;
int lquery;
- double posinf,neginf,negzro,newzro;
- double fzero = 0.0;
- double fone = 1.0;
-
/* Parameter adjustments */
a_dim1 = *lda;
@@ -14876,33 +14775,6 @@ PLUMED_BLAS_F77_FUNC(dsyevr,DSYEVR)(const char *jobz, const char *range, const c
--work;
--iwork;
- /* Check for IEEE-compliant FP */
- ieeeok = 1;
- posinf = fone/fzero;
- if(posinf<=1.0)
- ieeeok = 0;
- neginf = -fone/fzero;
- if(neginf>=0.0)
- ieeeok = 0;
- negzro = fone/(neginf+fone);
- if(negzro!=0)
- ieeeok = 0;
- neginf = fone/negzro;
- if(neginf>=0)
- ieeeok = 0;
- newzro = negzro + fzero;
- if(newzro!=fzero)
- ieeeok = 0;
- posinf = fone /newzro;
- if(posinf<=fone)
- ieeeok = 0;
- neginf = neginf*posinf;
- if(neginf>=fzero)
- ieeeok = 0;
- posinf = posinf*posinf;
- if(posinf<=1.0)
- ieeeok = 0;
-
lower = (*uplo=='L' || *uplo=='l');
wantz = (*jobz=='V' || *jobz=='v');
alleig = (*range=='A' || *range=='a');
@@ -15000,15 +14872,12 @@ PLUMED_BLAS_F77_FUNC(dsyevr,DSYEVR)(const char *jobz, const char *range, const c
smlnum = safmin / eps;
bignum = 1. / smlnum;
- rmin = sqrt(smlnum);
+ rmin = std::sqrt(smlnum);
- d__1 = sqrt(bignum), d__2 = 1. / sqrt(sqrt(safmin));
+ d__1 = std::sqrt(bignum), d__2 = 1. / std::sqrt(sqrt(safmin));
rmax = (d__1<d__2) ? d__1 : d__2;
iscale = 0;
- abstll = *abstol;
- vll = *vl;
- vuu = *vu;
anrm = PLUMED_BLAS_F77_FUNC(dlansy,DLANSY)("M", uplo, n, &a[a_offset], lda, &work[1]);
if (anrm > 0. && anrm < rmin) {
iscale = 1;
@@ -15031,13 +14900,6 @@ PLUMED_BLAS_F77_FUNC(dsyevr,DSYEVR)(const char *jobz, const char *range, const c
}
}
- if (*abstol > 0.) {
- abstll = *abstol * sigma;
- }
- if (valeig) {
- vll = *vl * sigma;
- vuu = *vu * sigma;
- }
}
indtau = 1;
@@ -15111,8 +14973,8 @@ PLUMED_BLAS_F77_FUNC(dsyevr,DSYEVR)(const char *jobz, const char *range, const c
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
@@ -15136,7 +14998,7 @@ PLUMED_BLAS_F77_FUNC(dsytd2,DSYTD2)(const char * uplo,
double minusone,zero;
double taui,alpha,tmp;
int ti1,ti2,ti3,i;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
zero = 0.0;
minusone = -1.0;
@@ -15150,7 +15012,7 @@ PLUMED_BLAS_F77_FUNC(dsytd2,DSYTD2)(const char * uplo,
ti1 = 1;
PLUMED_BLAS_F77_FUNC(dlarfg,DLARFG)(&i,&(a[i*(*lda)+(i-1)]),&(a[i*(*lda)+0]),&ti1,&taui);
e[i-1] = a[i*(*lda) + (i-1)];
- if(fabs(taui)>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(taui)>PLUMED_GMX_DOUBLE_MIN) {
a[i*(*lda)+(i-1)] = 1.0;
ti1 = 1;
@@ -15184,7 +15046,7 @@ PLUMED_BLAS_F77_FUNC(dsytd2,DSYTD2)(const char * uplo,
e[i-1] = a[(i-1)*(*lda) + (i)];
- if(fabs(taui)>PLUMED_GMX_DOUBLE_MIN) {
+ if(std::abs(taui)>PLUMED_GMX_DOUBLE_MIN) {
a[(i-1)*(*lda)+(i)] = 1.0;
ti1 = *n - i;
@@ -15281,7 +15143,6 @@ PLUMED_BLAS_F77_FUNC(dsytrd,DSYTRD)(const char *uplo, int *n, double *a, int *
}
nx = *n;
- iws = 1;
if (nb > 1 && nb < *n) {
nx = DSYTRD_CROSSOVER;
@@ -15448,7 +15309,7 @@ PLUMED_BLAS_F77_FUNC(dtrti2,DTRTI2)(const char *uplo,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -15495,7 +15356,7 @@ PLUMED_BLAS_F77_FUNC(dtrtri,DTRTRI)(const char *uplo,
if (nounit) {
i__1 = *n;
for (*info = 1; *info <= i__1; ++(*info)) {
- if (fabs(a[*info + *info * a_dim1])<PLUMED_GMX_DOUBLE_MIN) {
+ if (std::abs(a[*info + *info * a_dim1])<PLUMED_GMX_DOUBLE_MIN) {
return;
}
}
@@ -15762,8 +15623,8 @@ L110:
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -15859,7 +15720,7 @@ PLUMED_BLAS_F77_FUNC(sbdsdc,SBDSDC)(const char *uplo,
u[u_dim1 + 1] = (d__[1]>0) ? 1.0 : -1.0;
vt[vt_dim1 + 1] = 1.;
}
- d__[1] = fabs(d__[1]);
+ d__[1] = std::abs(d__[1]);
return;
}
nm1 = *n - 1;
@@ -15917,7 +15778,7 @@ PLUMED_BLAS_F77_FUNC(sbdsdc,SBDSDC)(const char *uplo,
}
orgnrm = PLUMED_BLAS_F77_FUNC(slanst,SLANST)("M", n, &d__[1], &e[1]);
- if ( fabs(orgnrm)<PLUMED_GMX_FLOAT_MIN) {
+ if ( std::abs(orgnrm)<PLUMED_GMX_FLOAT_MIN) {
return;
}
PLUMED_BLAS_F77_FUNC(slascl,SLASCL)("G", &c_0, &c_0, &orgnrm, &one, n, &c_1, &d__[1], n, &ierr);
@@ -15925,8 +15786,7 @@ PLUMED_BLAS_F77_FUNC(sbdsdc,SBDSDC)(const char *uplo,
eps = PLUMED_GMX_FLOAT_EPS;
- mlvl = (int) (log((float) (*n) / (float) (smlsiz + 1)) /
- log(2.)) + 1;
+ mlvl = (int) (std::log((float) (*n) / (float) (smlsiz + 1)) / std::log(2.)) + 1;
smlszp = smlsiz + 1;
if (icompq == 1) {
@@ -15948,7 +15808,7 @@ PLUMED_BLAS_F77_FUNC(sbdsdc,SBDSDC)(const char *uplo,
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(d__[i__]) < eps)
+ if (std::abs(d__[i__]) < eps)
d__[i__] = (d__[i__]>0) ? eps : -eps;
}
@@ -15957,10 +15817,10 @@ PLUMED_BLAS_F77_FUNC(sbdsdc,SBDSDC)(const char *uplo,
i__1 = nm1;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(e[i__]) < eps || i__ == nm1) {
+ if (std::abs(e[i__]) < eps || i__ == nm1) {
if (i__ < nm1) {
nsize = i__ - start + 1;
- } else if (fabs(e[i__]) >= eps) {
+ } else if (std::abs(e[i__]) >= eps) {
nsize = *n - start + 1;
} else {
nsize = i__ - start + 1;
@@ -15971,7 +15831,7 @@ PLUMED_BLAS_F77_FUNC(sbdsdc,SBDSDC)(const char *uplo,
q[*n + (qstart - 1) * *n] = (d__[*n]>0) ? 1.0 : -1.0;
q[*n + (smlsiz + qstart - 1) * *n] = 1.;
}
- d__[*n] = fabs(d__[*n]);
+ d__[*n] = std::abs(d__[*n]);
}
if (icompq == 2) {
PLUMED_BLAS_F77_FUNC(slasd0,SLASD0)(&nsize, &sqre, &d__[start], &e[start],
@@ -16041,8 +15901,8 @@ L40:
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -16070,7 +15930,7 @@ PLUMED_BLAS_F77_FUNC(sbdsqr,SBDSQR)(const char *uplo,
float *work,
int *info)
{
- const char xuplo = toupper(*uplo);
+ const char xuplo = std::toupper(*uplo);
int c_dim1, c_offset, u_dim1, u_offset, vt_dim1, vt_offset, i__1,
i__2;
float r__1, r__2, r__3, r__4;
@@ -16103,9 +15963,8 @@ PLUMED_BLAS_F77_FUNC(sbdsqr,SBDSQR)(const char *uplo,
float sminoa;
float thresh;
int rotate;
- float sminlo, tolmul;
+ float tolmul;
int itmp1,itmp2;
- float ftmp;
--d__;
--e;
@@ -16189,43 +16048,43 @@ PLUMED_BLAS_F77_FUNC(sbdsqr,SBDSQR)(const char *uplo,
}
}
- r__3 = 100.f, r__4 = pow(PLUMED_GMX_FLOAT_EPS,c_b15);
+ r__3 = 100.f, r__4 = std::pow(static_cast<float>(PLUMED_GMX_FLOAT_EPS),c_b15);
r__1 = 10.f, r__2 = (r__3<r__4) ? r__3 : r__4;
tolmul = (r__1>r__2) ? r__1 : r__2;
tol = tolmul * eps;
smax = 0.f;
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
- r__2 = smax, r__3 = (r__1 = d__[i__], fabs(r__1));
+ r__2 = smax, r__3 = (r__1 = d__[i__], std::abs(r__1));
smax = (r__2>r__3) ? r__2 : r__3;
}
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
- r__2 = smax, r__3 = (r__1 = e[i__], fabs(r__1));
+ r__2 = smax, r__3 = (r__1 = e[i__], std::abs(r__1));
smax = (r__2>r__3) ? r__2 : r__3;
}
sminl = 0.f;
if (tol >= 0.f) {
- sminoa = fabs(d__[1]);
+ sminoa = std::abs(d__[1]);
if (sminoa == 0.f) {
goto L50;
}
mu = sminoa;
i__1 = *n;
for (i__ = 2; i__ <= i__1; ++i__) {
- mu = (r__2 = d__[i__], fabs(r__2)) * (mu / (mu + (r__1 = e[i__ -
- 1], fabs(r__1))));
+ mu = (r__2 = d__[i__], std::abs(r__2)) * (mu / (mu + (r__1 = e[i__ -
+ 1], std::abs(r__1))));
sminoa = (sminoa<mu) ? sminoa : mu;
if (sminoa == 0.f) {
goto L50;
}
}
L50:
- sminoa /= sqrt((float) (*n));
+ sminoa /= std::sqrt((float) (*n));
r__1 = tol * sminoa, r__2 = *n * 6 * *n * unfl;
thresh = (r__1>r__2) ? r__1 : r__2;
} else {
- r__1 = fabs(tol) * smax, r__2 = *n * 6 * *n * unfl;
+ r__1 = std::abs(tol) * smax, r__2 = *n * 6 * *n * unfl;
thresh = (r__1>r__2) ? r__1 : r__2;
}
maxit = *n * 6 * *n;
@@ -16243,16 +16102,16 @@ L60:
goto L200;
}
- if (tol < 0.f && (r__1 = d__[m], fabs(r__1)) <= thresh) {
+ if (tol < 0.f && (r__1 = d__[m], std::abs(r__1)) <= thresh) {
d__[m] = 0.f;
}
- smax = (r__1 = d__[m], fabs(r__1));
+ smax = (r__1 = d__[m], std::abs(r__1));
smin = smax;
i__1 = m - 1;
for (lll = 1; lll <= i__1; ++lll) {
ll = m - lll;
- abss = (r__1 = d__[ll], fabs(r__1));
- abse = (r__1 = e[ll], fabs(r__1));
+ abss = (r__1 = d__[ll], std::abs(r__1));
+ abse = (r__1 = e[ll], std::abs(r__1));
if (tol < 0.f && abss <= thresh) {
d__[ll] = 0.f;
}
@@ -16295,7 +16154,7 @@ L90:
goto L60;
}
if (ll > oldm || m < oldll) {
- if ((r__1 = d__[ll], fabs(r__1)) >= (r__2 = d__[m], fabs(r__2))) {
+ if ((r__1 = d__[ll], std::abs(r__1)) >= (r__2 = d__[m], std::abs(r__2))) {
idir = 1;
} else {
idir = 2;
@@ -16303,44 +16162,42 @@ L90:
}
if (idir == 1) {
- if( (fabs(e[m-1]) <= fabs(tol) * fabs(d__[m])) ||
- (tol<0.0 && fabs(e[m-1])<=thresh)) {
+ if( (std::abs(e[m-1]) <= std::abs(tol) * std::abs(d__[m])) ||
+ (tol<0.0 && std::abs(e[m-1])<=thresh)) {
e[m - 1] = 0.f;
goto L60;
}
if (tol >= 0.f) {
- mu = (r__1 = d__[ll], fabs(r__1));
+ mu = (r__1 = d__[ll], std::abs(r__1));
sminl = mu;
i__1 = m - 1;
for (lll = ll; lll <= i__1; ++lll) {
- if ((r__1 = e[lll], fabs(r__1)) <= tol * mu) {
+ if ((r__1 = e[lll], std::abs(r__1)) <= tol * mu) {
e[lll] = 0.f;
goto L60;
}
- sminlo = sminl;
- mu = (r__2 = d__[lll + 1], fabs(r__2)) * (mu / (mu + (r__1 =
- e[lll], fabs(r__1))));
+ mu = (r__2 = d__[lll + 1], std::abs(r__2)) * (mu / (mu + (r__1 =
+ e[lll], std::abs(r__1))));
sminl = (sminl<mu) ? sminl : mu;
}
}
} else {
- if( (fabs(e[ll]) <= fabs(tol)*fabs(d__[ll])) ||
- (tol<0.0 && fabs(e[ll])<=thresh)) {
+ if( (std::abs(e[ll]) <= std::abs(tol)*std::abs(d__[ll])) ||
+ (tol<0.0 && std::abs(e[ll])<=thresh)) {
e[ll] = 0.f;
goto L60;
}
if (tol >= 0.f) {
- mu = (r__1 = d__[m], fabs(r__1));
+ mu = (r__1 = d__[m], std::abs(r__1));
sminl = mu;
i__1 = ll;
for (lll = m - 1; lll >= i__1; --lll) {
- if ((r__1 = e[lll], fabs(r__1)) <= tol * mu) {
+ if ((r__1 = e[lll], std::abs(r__1)) <= tol * mu) {
e[lll] = 0.f;
goto L60;
}
- sminlo = sminl;
- mu = (r__2 = d__[lll], fabs(r__2)) * (mu / (mu + (r__1 = e[
- lll], fabs(r__1))));
+ mu = (r__2 = d__[lll], std::abs(r__2)) * (mu / (mu + (r__1 = e[
+ lll], std::abs(r__1))));
sminl = (sminl<mu) ? sminl : mu;
}
}
@@ -16353,10 +16210,10 @@ L90:
shift = 0.f;
} else {
if (idir == 1) {
- sll = (r__1 = d__[ll], fabs(r__1));
+ sll = (r__1 = d__[ll], std::abs(r__1));
PLUMED_BLAS_F77_FUNC(slas2,SLAS2)(&d__[m - 1], &e[m - 1], &d__[m], &shift, &r__);
} else {
- sll = (r__1 = d__[m], fabs(r__1));
+ sll = (r__1 = d__[m], std::abs(r__1));
PLUMED_BLAS_F77_FUNC(slas2,SLAS2)(&d__[ll], &e[ll], &d__[ll + 1], &shift, &r__);
}
if (sll > 0.f) {
@@ -16404,7 +16261,7 @@ L90:
PLUMED_BLAS_F77_FUNC(slasr,SLASR)("L", "V", "F", &i__1, ncc, &work[nm12 + 1], &work[nm13
+ 1], &c__[ll + c_dim1], ldc);
}
- if ((r__1 = e[m - 1], fabs(r__1)) <= thresh) {
+ if ((r__1 = e[m - 1], std::abs(r__1)) <= thresh) {
e[m - 1] = 0.f;
}
} else {
@@ -16443,14 +16300,14 @@ L90:
PLUMED_BLAS_F77_FUNC(slasr,SLASR)("L", "V", "B", &i__1, ncc, &work[1], &work[*n], &c__[
ll + c_dim1], ldc);
}
- if ((r__1 = e[ll], fabs(r__1)) <= thresh) {
+ if ((r__1 = e[ll], std::abs(r__1)) <= thresh) {
e[ll] = 0.f;
}
}
} else {
if (idir == 1) {
- f = ((r__1 = d__[ll], fabs(r__1)) - shift) * ( ((d__[ll] > 0) ? c_b49 : -c_b49) + shift / d__[ll]);
+ f = ((r__1 = d__[ll], std::abs(r__1)) - shift) * ( ((d__[ll] > 0) ? c_b49 : -c_b49) + shift / d__[ll]);
g = e[ll];
i__1 = m - 1;
for (i__ = ll; i__ <= i__1; ++i__) {
@@ -16492,12 +16349,12 @@ L90:
PLUMED_BLAS_F77_FUNC(slasr,SLASR)("L", "V", "F", &i__1, ncc, &work[nm12 + 1], &work[nm13
+ 1], &c__[ll + c_dim1], ldc);
}
- if ((r__1 = e[m - 1], fabs(r__1)) <= thresh) {
+ if ((r__1 = e[m - 1], std::abs(r__1)) <= thresh) {
e[m - 1] = 0.f;
}
} else {
- f = ((r__1 = d__[m], fabs(r__1)) - shift) * ( ((d__[m] > 0) ? c_b49 : -c_b49) + shift / d__[m]);
+ f = ((r__1 = d__[m], std::abs(r__1)) - shift) * ( ((d__[m] > 0) ? c_b49 : -c_b49) + shift / d__[m]);
g = e[m - 1];
i__1 = ll + 1;
for (i__ = m; i__ >= i__1; --i__) {
@@ -16524,7 +16381,7 @@ L90:
}
e[ll] = f;
- if ((r__1 = e[ll], fabs(r__1)) <= thresh) {
+ if ((r__1 = e[ll], std::abs(r__1)) <= thresh) {
e[ll] = 0.f;
}
if (*ncvt > 0) {
@@ -16663,7 +16520,6 @@ PLUMED_BLAS_F77_FUNC(sgebd2,SGEBD2)(int *m,
for(i=0;i<*m;i++) {
i1 = *n - i;
i2 = ( (i+1) < (*n-1)) ? (i+1) : (*n-1);
- i3 = 1;
PLUMED_BLAS_F77_FUNC(slarfg,SLARFG)(&i1,&(a[i*(*lda)+i]),&(a[i2*(*lda)+i]),lda,&(taup[i]));
d[i] = a[i*(*lda)+i];
a[i*(*lda)+i] = 1.0;
@@ -16886,7 +16742,7 @@ PLUMED_BLAS_F77_FUNC(sgelq2,SGELQ2)(int *m,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -17133,7 +16989,7 @@ PLUMED_BLAS_F77_FUNC(sgeqrf,SGEQRF)(int *m,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -17169,14 +17025,13 @@ PLUMED_BLAS_F77_FUNC(sgesdd,SGESDD)(const char *jobz,
float anrm;
int idum[1], ierr, itau;
int minmn, wrkbl, itaup, itauq, mnthr;
- int wntqa;
int nwork;
- int wntqn, wntqo, wntqs;
+ int wntqn;
int bdspac;
float bignum;
- int minwrk, ldwrku, maxwrk, ldwkvt;
+ int ldwrku, maxwrk, ldwkvt;
float smlnum,minval, safemin;
- int wntqas, lquery;
+ int lquery;
int c__0 = 0;
int c__1 = 1;
float zero = 0.0;
@@ -17199,13 +17054,8 @@ PLUMED_BLAS_F77_FUNC(sgesdd,SGESDD)(const char *jobz,
*info = 0;
minmn = (*m < *n) ? *m : *n;
mnthr = (int) (minmn * 11. / 6.);
- wntqa = (*jobz=='a' || *jobz=='A');
- wntqs = (*jobz=='s' || *jobz=='S');
- wntqas = wntqa || wntqs;
wntqn = (*jobz=='o' || *jobz=='O');
- wntqo = (*jobz=='n' || *jobz=='N');
- minwrk = 1;
maxwrk = 1;
lquery = *lwork == -1;
@@ -17223,7 +17073,6 @@ PLUMED_BLAS_F77_FUNC(sgesdd,SGESDD)(const char *jobz,
wrkbl = *n * 67;
i__1 = wrkbl, i__2 = bdspac + *n;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = bdspac + *n;
} else {
wrkbl = *n * 67;
@@ -17232,7 +17081,6 @@ PLUMED_BLAS_F77_FUNC(sgesdd,SGESDD)(const char *jobz,
i__1 = wrkbl, i__2 = bdspac + *n * 3;
wrkbl = (i__1 > i__2) ? i__1 : i__2;
maxwrk = wrkbl + *n * *n;
- minwrk = bdspac + *n * *n + *n * 3;
}
} else {
@@ -17240,11 +17088,9 @@ PLUMED_BLAS_F77_FUNC(sgesdd,SGESDD)(const char *jobz,
if (wntqn) {
i__1 = wrkbl, i__2 = bdspac + *n * 3;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = *n * 3 + ((*m > bdspac) ? *m : bdspac);
} else {
i__1 = maxwrk, i__2 = bdspac + *n * 3;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = *n * 3 + ((*m > bdspac) ? *m : bdspac);
}
}
} else {
@@ -17260,7 +17106,6 @@ PLUMED_BLAS_F77_FUNC(sgesdd,SGESDD)(const char *jobz,
wrkbl = *m * 67;
i__1 = wrkbl, i__2 = bdspac + *m;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = bdspac + *m;
} else {
wrkbl = *m * 67;
@@ -17270,18 +17115,15 @@ PLUMED_BLAS_F77_FUNC(sgesdd,SGESDD)(const char *jobz,
i__1 = wrkbl, i__2 = bdspac + *m * 3;
wrkbl = (i__1 > i__2) ? i__1 : i__2;
maxwrk = wrkbl + *m * *m;
- minwrk = bdspac + *m * *m + *m * 3;
}
} else {
wrkbl = *m * 3 + (*m + *n*32);
if (wntqn) {
i__1 = wrkbl, i__2 = bdspac + *m * 3;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = *m * 3 + ((*m > bdspac) ? *m : bdspac);
} else {
i__1 = wrkbl, i__2 = bdspac + *m * 3;
maxwrk = (i__1 > i__2) ? i__1 : i__2;
- minwrk = *m * 3 + ((*m > bdspac) ? *m : bdspac);
}
}
}
@@ -17302,7 +17144,7 @@ PLUMED_BLAS_F77_FUNC(sgesdd,SGESDD)(const char *jobz,
eps = PLUMED_GMX_FLOAT_EPS;
minval = PLUMED_GMX_FLOAT_MIN;
safemin = minval / eps;
- smlnum = sqrt(safemin) / eps;
+ smlnum = std::sqrt(safemin) / eps;
bignum = 1. / smlnum;
@@ -17568,7 +17410,7 @@ PLUMED_BLAS_F77_FUNC(sgesdd,SGESDD)(const char *jobz,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -17588,10 +17430,9 @@ PLUMED_BLAS_F77_FUNC(sgetf2,SGETF2)(int *m,
int *info)
{
int j,jp,k,t1,t2,t3;
- float one,minusone;
+ float minusone;
float tmp;
- one = 1.0;
minusone = -1.0;
if(*m<=0 || *n<=0)
@@ -17603,7 +17444,7 @@ PLUMED_BLAS_F77_FUNC(sgetf2,SGETF2)(int *m,
t2 = 1;
jp = j - 1 + PLUMED_BLAS_F77_FUNC(isamax,ISAMAX)(&t1,&(a[(j-1)*(*lda)+(j-1)]),&t2);
ipiv[j-1] = jp;
- if( fabs(a[(j-1)*(*lda)+(jp-1)])>PLUMED_GMX_FLOAT_MIN ) {
+ if( std::abs(a[(j-1)*(*lda)+(jp-1)])>PLUMED_GMX_FLOAT_MIN ) {
if(jp != j)
PLUMED_BLAS_F77_FUNC(sswap,SSWAP)(n,&(a[ j-1 ]),lda,&(a[ jp-1 ]),lda);
@@ -17906,7 +17747,7 @@ PLUMED_BLAS_F77_FUNC(sgetrs,SGETRS)(const char *trans,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -18158,7 +17999,7 @@ PLUMED_BLAS_F77_FUNC(slabrd,SLABRD)(int *m,
}
}
-#include<ctype.h>
+#include <cctype>
#include "lapack.h"
/* LAPACK */
@@ -18176,7 +18017,7 @@ PLUMED_BLAS_F77_FUNC(slacpy,SLACPY)(const char *uplo,
int *ldb)
{
int i,j,minjm;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
if(ch=='U') {
for(j=0;j<*n;j++) {
@@ -18198,7 +18039,7 @@ PLUMED_BLAS_F77_FUNC(slacpy,SLACPY)(const char *uplo,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
@@ -18219,10 +18060,10 @@ PLUMED_BLAS_F77_FUNC(slae2,SLAE2)(float *a,
sm = *a + *c__;
df = *a - *c__;
- adf = fabs(df);
+ adf = std::abs(df);
tb = *b + *b;
- ab = fabs(tb);
- if (fabs(*a) > fabs(*c__)) {
+ ab = std::abs(tb);
+ if (std::abs(*a) > std::abs(*c__)) {
acmx = *a;
acmn = *c__;
} else {
@@ -18231,13 +18072,13 @@ PLUMED_BLAS_F77_FUNC(slae2,SLAE2)(float *a,
}
if (adf > ab) {
d__1 = ab / adf;
- rt = adf * sqrt(d__1 * d__1 + 1.);
+ rt = adf * std::sqrt(d__1 * d__1 + 1.);
} else if (adf < ab) {
d__1 = adf / ab;
- rt = ab * sqrt(d__1 * d__1 + 1.);
+ rt = ab * std::sqrt(d__1 * d__1 + 1.);
} else {
- rt = ab * sqrt(2.);
+ rt = ab * std::sqrt(2.);
}
if (sm < 0.) {
*rt1 = (sm - rt) * .5;
@@ -18256,7 +18097,7 @@ PLUMED_BLAS_F77_FUNC(slae2,SLAE2)(float *a,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -18321,7 +18162,7 @@ PLUMED_BLAS_F77_FUNC(slaebz,SLAEBZ)(int *ijob,
for (ji = 1; ji <= i__1; ++ji) {
for (jp = 1; jp <= 2; ++jp) {
tmp1 = d__[1] - ab[ji + jp * ab_dim1];
- if (fabs(tmp1) < *pivmin) {
+ if (std::abs(tmp1) < *pivmin) {
tmp1 = -(*pivmin);
}
nab[ji + jp * nab_dim1] = 0;
@@ -18332,7 +18173,7 @@ PLUMED_BLAS_F77_FUNC(slaebz,SLAEBZ)(int *ijob,
i__2 = *n;
for (j = 2; j <= i__2; ++j) {
tmp1 = d__[j] - e2[j - 1] / tmp1 - ab[ji + jp * ab_dim1];
- if (fabs(tmp1) < *pivmin) {
+ if (std::abs(tmp1) < *pivmin) {
tmp1 = -(*pivmin);
}
if (tmp1 <= 0.) {
@@ -18509,9 +18350,9 @@ PLUMED_BLAS_F77_FUNC(slaebz,SLAEBZ)(int *ijob,
kfnew = kf;
i__2 = kl;
for (ji = kf; ji <= i__2; ++ji) {
- tmp1 = fabs(ab[ji + (ab_dim1 << 1)] - ab[ji + ab_dim1]);
- d__3 = fabs(ab[ji + (ab_dim1 << 1)]);
- d__4 = fabs(ab[ji + ab_dim1]);
+ tmp1 = std::abs(ab[ji + (ab_dim1 << 1)] - ab[ji + ab_dim1]);
+ d__3 = std::abs(ab[ji + (ab_dim1 << 1)]);
+ d__4 = std::abs(ab[ji + ab_dim1]);
tmp2 = (d__3>d__4) ? d__3 : d__4;
d__1 = (*abstol>*pivmin) ? *abstol : *pivmin;
d__2 = *reltol * tmp2;
@@ -18565,7 +18406,7 @@ PLUMED_BLAS_F77_FUNC(slaebz,SLAEBZ)(int *ijob,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
@@ -18619,7 +18460,7 @@ PLUMED_BLAS_F77_FUNC(slaed6,SLAED6)(int *kniter,
a = c__ * (d__[1] + d__[2]) + z__[1] + z__[2];
b = c__ * d__[1] * d__[2] + z__[1] * d__[2] + z__[2] * d__[1];
}
- r__1 = fabs(a), r__2 = fabs(b), r__1 = ((r__1>r__2)? r__1:r__2), r__2 = fabs(c__);
+ r__1 = std::abs(a), r__2 = std::abs(b), r__1 = ((r__1>r__2)? r__1:r__2), r__2 = std::abs(c__);
temp = (r__1>r__2) ? r__1 : r__2;
a /= temp;
b /= temp;
@@ -18627,15 +18468,15 @@ PLUMED_BLAS_F77_FUNC(slaed6,SLAED6)(int *kniter,
if (c__ == 0.f) {
*tau = b / a;
} else if (a <= 0.f) {
- *tau = (a - sqrt((r__1 = a * a - b * 4.f * c__, fabs(r__1)))) / (
+ *tau = (a - std::sqrt((r__1 = a * a - b * 4.f * c__, std::abs(r__1)))) / (
c__ * 2.f);
} else {
- *tau = b * 2.f / (a + sqrt((r__1 = a * a - b * 4.f * c__, fabs(r__1))));
+ *tau = b * 2.f / (a + std::sqrt((r__1 = a * a - b * 4.f * c__, std::abs(r__1))));
}
temp = *rho + z__[1] / (d__[1] - *tau) + z__[2] / (d__[2] - *tau) +
z__[3] / (d__[3] - *tau);
- if (fabs(*finit) <= fabs(temp)) {
+ if (std::abs(*finit) <= std::abs(temp)) {
*tau = 0.f;
}
}
@@ -18643,19 +18484,19 @@ PLUMED_BLAS_F77_FUNC(slaed6,SLAED6)(int *kniter,
eps = PLUMED_GMX_FLOAT_EPS;
base = 2;
safemin = PLUMED_GMX_FLOAT_MIN*(1.0+PLUMED_GMX_FLOAT_EPS);
- i__1 = (int) (log(safemin) / log(base) / 3.f);
- small1 = pow(base, i__1);
+ i__1 = static_cast<int>(std::log(safemin) / std::log(base) / 3.f);
+ small1 = std::pow(base, static_cast<float>(i__1));
sminv1 = 1.f / small1;
small2 = small1 * small1;
sminv2 = sminv1 * sminv1;
if (*orgati) {
- r__3 = (r__1 = d__[2] - *tau, fabs(r__1)), r__4 = (r__2 = d__[3] - *
- tau, fabs(r__2));
+ r__3 = (r__1 = d__[2] - *tau, std::abs(r__1)), r__4 = (r__2 = d__[3] - *
+ tau, std::abs(r__2));
temp = (r__3<r__4) ? r__3 : r__4;
} else {
- r__3 = (r__1 = d__[1] - *tau, fabs(r__1)), r__4 = (r__2 = d__[2] - *
- tau, fabs(r__2));
+ r__3 = (r__1 = d__[1] - *tau, std::abs(r__1)), r__4 = (r__2 = d__[2] - *
+ tau, std::abs(r__2));
temp = (r__3<r__4) ? r__3 : r__4;
}
scale = 0;
@@ -18698,7 +18539,7 @@ PLUMED_BLAS_F77_FUNC(slaed6,SLAED6)(int *kniter,
}
f = *finit + *tau * fc;
- if (fabs(f) <= 0.f) {
+ if (std::abs(f) <= 0.f) {
goto L60;
}
iter = niter + 1;
@@ -18713,7 +18554,7 @@ PLUMED_BLAS_F77_FUNC(slaed6,SLAED6)(int *kniter,
a = (temp1 + temp2) * f - temp1 * temp2 * df;
b = temp1 * temp2 * f;
c__ = f - (temp1 + temp2) * df + temp1 * temp2 * ddf;
- r__1 = fabs(a), r__2 = fabs(b), r__1 = ((r__1>r__2)? r__1:r__2), r__2 = fabs(c__);
+ r__1 = std::abs(a), r__2 = std::abs(b), r__1 = ((r__1>r__2)? r__1:r__2), r__2 = std::abs(c__);
temp = (r__1>r__2) ? r__1 : r__2;
a /= temp;
b /= temp;
@@ -18721,9 +18562,9 @@ PLUMED_BLAS_F77_FUNC(slaed6,SLAED6)(int *kniter,
if (c__ == 0.f) {
eta = b / a;
} else if (a <= 0.f) {
- eta = (a - sqrt((r__1 = a * a - b * 4.f * c__, fabs(r__1)))) / ( c__ * 2.f);
+ eta = (a - std::sqrt((r__1 = a * a - b * 4.f * c__, std::abs(r__1)))) / ( c__ * 2.f);
} else {
- eta = b * 2.f / (a + sqrt((r__1 = a * a - b * 4.f * c__, fabs( r__1))));
+ eta = b * 2.f / (a + std::sqrt((r__1 = a * a - b * 4.f * c__, std::abs( r__1))));
}
if (f * eta >= 0.f) {
eta = -f / df;
@@ -18757,13 +18598,13 @@ PLUMED_BLAS_F77_FUNC(slaed6,SLAED6)(int *kniter,
temp3 = temp2 * temp;
temp4 = temp1 / dscale[i__ - 1];
fc += temp4;
- erretm += fabs(temp4);
+ erretm += std::abs(temp4);
df += temp2;
ddf += temp3;
}
f = *finit + *tau * fc;
- erretm = (fabs(*finit) + fabs(*tau) * erretm) * 8.f + fabs(*tau) * df;
- if (fabs(f) <= eps * erretm) {
+ erretm = (std::abs(*finit) + std::abs(*tau) * erretm) * 8.f + std::abs(*tau) * df;
+ if (std::abs(f) <= eps * erretm) {
goto L60;
}
}
@@ -18778,7 +18619,7 @@ L60:
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -18805,10 +18646,10 @@ PLUMED_BLAS_F77_FUNC(slaev2,SLAEV2)(float * a,
sm = *a + *c__;
df = *a - *c__;
- adf = fabs(df);
+ adf = std::abs(df);
tb = *b + *b;
- ab = fabs(tb);
- if (fabs(*a) > fabs(*c__)) {
+ ab = std::abs(tb);
+ if (std::abs(*a) > std::abs(*c__)) {
acmx = *a;
acmn = *c__;
} else {
@@ -18817,13 +18658,13 @@ PLUMED_BLAS_F77_FUNC(slaev2,SLAEV2)(float * a,
}
if (adf > ab) {
d__1 = ab / adf;
- rt = adf * sqrt(d__1 * d__1 + 1.);
+ rt = adf * std::sqrt(d__1 * d__1 + 1.);
} else if (adf < ab) {
d__1 = adf / ab;
- rt = ab * sqrt(d__1 * d__1 + 1.);
+ rt = ab * std::sqrt(d__1 * d__1 + 1.);
} else {
- rt = ab * sqrt(2.);
+ rt = ab * std::sqrt(2.);
}
if (sm < 0.) {
*rt1 = (sm - rt) * .5;
@@ -18846,18 +18687,18 @@ PLUMED_BLAS_F77_FUNC(slaev2,SLAEV2)(float * a,
cs = df - rt;
sgn2 = -1;
}
- acs = fabs(cs);
+ acs = std::abs(cs);
if (acs > ab) {
ct = -tb / cs;
- *sn1 = 1. / sqrt(ct * ct + 1.);
+ *sn1 = 1. / std::sqrt(ct * ct + 1.);
*cs1 = ct * *sn1;
} else {
- if (fabs(ab)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ab)<PLUMED_GMX_FLOAT_MIN) {
*cs1 = 1.;
*sn1 = 0.;
} else {
tn = -cs / tb;
- *cs1 = 1. / sqrt(tn * tn + 1.);
+ *cs1 = 1. / std::sqrt(tn * tn + 1.);
*sn1 = tn * *cs1;
}
}
@@ -18873,7 +18714,7 @@ PLUMED_BLAS_F77_FUNC(slaev2,SLAEV2)(float * a,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -18910,7 +18751,6 @@ PLUMED_BLAS_F77_FUNC(slagtf,SLAGTF)(int *n,
*info = 0;
if (*n < 0) {
*info = -1;
- i__1 = -(*info);
return;
}
@@ -18920,7 +18760,7 @@ PLUMED_BLAS_F77_FUNC(slagtf,SLAGTF)(int *n,
a[1] -= *lambda;
in[*n] = 0;
if (*n == 1) {
- if (fabs(a[1])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(a[1])<PLUMED_GMX_FLOAT_MIN) {
in[1] = 1;
}
return;
@@ -18929,20 +18769,20 @@ PLUMED_BLAS_F77_FUNC(slagtf,SLAGTF)(int *n,
eps = PLUMED_GMX_FLOAT_EPS;
tl = (*tol>eps) ? *tol : eps;
- scale1 = fabs(a[1]) + fabs(b[1]);
+ scale1 = std::abs(a[1]) + std::abs(b[1]);
i__1 = *n - 1;
for (k = 1; k <= i__1; ++k) {
a[k + 1] -= *lambda;
- scale2 = fabs(c__[k]) + fabs(a[k + 1]);
+ scale2 = std::abs(c__[k]) + std::abs(a[k + 1]);
if (k < *n - 1) {
- scale2 += fabs(b[k + 1]);
+ scale2 += std::abs(b[k + 1]);
}
- if (fabs(a[k])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(a[k])<PLUMED_GMX_FLOAT_MIN) {
piv1 = 0.;
} else {
- piv1 = fabs(a[k]) / scale1;
+ piv1 = std::abs(a[k]) / scale1;
}
- if (fabs(c__[k])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(c__[k])<PLUMED_GMX_FLOAT_MIN) {
in[k] = 0;
piv2 = 0.;
scale1 = scale2;
@@ -18950,7 +18790,7 @@ PLUMED_BLAS_F77_FUNC(slagtf,SLAGTF)(int *n,
d__[k] = 0.;
}
} else {
- piv2 = fabs(c__[k]) / scale2;
+ piv2 = std::abs(c__[k]) / scale2;
if (piv2 <= piv1) {
in[k] = 0;
scale1 = scale2;
@@ -18977,7 +18817,7 @@ PLUMED_BLAS_F77_FUNC(slagtf,SLAGTF)(int *n,
in[*n] = k;
}
}
- if (fabs(a[*n]) <= scale1 * tl && in[*n] == 0) {
+ if (std::abs(a[*n]) <= scale1 * tl && in[*n] == 0) {
in[*n] = *n;
}
@@ -18989,7 +18829,7 @@ PLUMED_BLAS_F77_FUNC(slagtf,SLAGTF)(int *n,
}
}
#include <stdlib.h>
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -19032,7 +18872,6 @@ PLUMED_BLAS_F77_FUNC(slagts,SLAGTS)(int *job,
*info = -2;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -19047,26 +18886,26 @@ PLUMED_BLAS_F77_FUNC(slagts,SLAGTS)(int *job,
if (*job < 0) {
if (*tol <= 0.) {
- *tol = fabs(a[1]);
+ *tol = std::abs(a[1]);
if (*n > 1) {
d__1 = *tol;
- d__2 = fabs(a[2]);
+ d__2 = std::abs(a[2]);
d__1 = (d__1>d__2) ? d__1 : d__2;
- d__2 = fabs(b[1]);
+ d__2 = std::abs(b[1]);
*tol = (d__1>d__2) ? d__1 : d__2;
}
i__1 = *n;
for (k = 3; k <= i__1; ++k) {
d__4 = *tol;
- d__5 = fabs(a[k]);
+ d__5 = std::abs(a[k]);
d__4 = (d__4>d__5) ? d__4 : d__5;
- d__5 = fabs(b[k - 1]);
+ d__5 = std::abs(b[k - 1]);
d__4 = (d__4>d__5) ? d__4 : d__5;
- d__5 = fabs(d__[k - 2]);
+ d__5 = std::abs(d__[k - 2]);
*tol = (d__4>d__5) ? d__4 : d__5;
}
*tol *= eps;
- if (fabs(*tol)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(*tol)<PLUMED_GMX_FLOAT_MIN) {
*tol = eps;
}
}
@@ -19093,17 +18932,17 @@ PLUMED_BLAS_F77_FUNC(slagts,SLAGTS)(int *job,
temp = y[k];
}
ak = a[k];
- absak = fabs(ak);
+ absak = std::abs(ak);
if (absak < 1.) {
if (absak < sfmin) {
- if (fabs(absak)<PLUMED_GMX_FLOAT_MIN || fabs(temp) * sfmin > absak) {
+ if (std::abs(absak)<PLUMED_GMX_FLOAT_MIN || std::abs(temp) * sfmin > absak) {
*info = k;
return;
} else {
temp *= bignum;
ak *= bignum;
}
- } else if (fabs(temp) > absak * bignum) {
+ } else if (std::abs(temp) > absak * bignum) {
*info = k;
return;
}
@@ -19125,10 +18964,10 @@ PLUMED_BLAS_F77_FUNC(slagts,SLAGTS)(int *job,
if(ak<0)
pert *= -1.0;
L40:
- absak = fabs(ak);
+ absak = std::abs(ak);
if (absak < 1.) {
if (absak < sfmin) {
- if (fabs(absak)<PLUMED_GMX_FLOAT_MIN || fabs(temp) * sfmin > absak) {
+ if (std::abs(absak)<PLUMED_GMX_FLOAT_MIN || std::abs(temp) * sfmin > absak) {
ak += pert;
pert *= 2;
goto L40;
@@ -19136,7 +18975,7 @@ L40:
temp *= bignum;
ak *= bignum;
}
- } else if (fabs(temp) > absak * bignum) {
+ } else if (std::abs(temp) > absak * bignum) {
ak += pert;
pert *= 2;
goto L40;
@@ -19158,17 +18997,17 @@ L40:
temp = y[k];
}
ak = a[k];
- absak = fabs(ak);
+ absak = std::abs(ak);
if (absak < 1.) {
if (absak < sfmin) {
- if (fabs(absak)<PLUMED_GMX_FLOAT_MIN || fabs(temp) * sfmin > absak) {
+ if (std::abs(absak)<PLUMED_GMX_FLOAT_MIN || std::abs(temp) * sfmin > absak) {
*info = k;
return;
} else {
temp *= bignum;
ak *= bignum;
}
- } else if (fabs(temp) > absak * bignum) {
+ } else if (std::abs(temp) > absak * bignum) {
*info = k;
return;
}
@@ -19192,10 +19031,10 @@ L40:
pert *= -1.0;
L70:
- absak = fabs(ak);
+ absak = std::abs(ak);
if (absak < 1.) {
if (absak < sfmin) {
- if (fabs(absak)<PLUMED_GMX_FLOAT_MIN || fabs(temp) * sfmin > absak) {
+ if (std::abs(absak)<PLUMED_GMX_FLOAT_MIN || std::abs(temp) * sfmin > absak) {
ak += pert;
pert *= 2;
goto L70;
@@ -19203,7 +19042,7 @@ L70:
temp *= bignum;
ak *= bignum;
}
- } else if (fabs(temp) > absak * bignum) {
+ } else if (std::abs(temp) > absak * bignum) {
ak += pert;
pert *= 2;
goto L70;
@@ -19295,8 +19134,9 @@ PLUMED_BLAS_F77_FUNC(slamrg,SLAMRG)(int *n1,
}
}
}
-#include<math.h>
-#include<ctype.h>
+#include <cctype>
+#include <cmath>
+
#include "lapack.h"
@@ -19312,7 +19152,7 @@ PLUMED_BLAS_F77_FUNC(slange,SLANGE)(const char *norm,
int *lda,
float *work)
{
- const char ch=toupper(*norm);
+ const char ch=std::toupper(*norm);
float dtemp,sum,max,val,scale;
int i,j;
@@ -19321,7 +19161,7 @@ PLUMED_BLAS_F77_FUNC(slange,SLANGE)(const char *norm,
max = 0.0;
for(j=0;j<*n;j++)
for(i=0;i<*m;i++) {
- dtemp = fabs(a[j*(*lda)+i]);
+ dtemp = std::abs(a[j*(*lda)+i]);
if(dtemp>max)
max = dtemp;
}
@@ -19334,7 +19174,7 @@ PLUMED_BLAS_F77_FUNC(slange,SLANGE)(const char *norm,
for(j=0;j<*n;j++) {
sum = 0.0;
for(i=0;i<*m;i++)
- sum += fabs(a[j*(*lda)+i]);
+ sum += std::abs(a[j*(*lda)+i]);
if(sum>max)
max = sum;
}
@@ -19346,7 +19186,7 @@ PLUMED_BLAS_F77_FUNC(slange,SLANGE)(const char *norm,
work[i] = 0.0;
for(j=0;j<*n;j++)
for(i=0;i<*m;i++)
- work[i] += fabs(a[j*(*lda)+i]);
+ work[i] += std::abs(a[j*(*lda)+i]);
max = 0;
for(i=0;i<*m;i++)
if(work[i]>max)
@@ -19361,7 +19201,7 @@ PLUMED_BLAS_F77_FUNC(slange,SLANGE)(const char *norm,
i = 1;
for(j=0;j<*n;j++)
PLUMED_BLAS_F77_FUNC(slassq,SLASSQ)(m,&(a[j*(*lda)+0]),&i,&scale,&sum);
- val = scale*sqrt(sum);
+ val = scale* std::sqrt(sum);
break;
default:
@@ -19372,8 +19212,9 @@ PLUMED_BLAS_F77_FUNC(slange,SLANGE)(const char *norm,
}
}
}
-#include <math.h>
-#include <ctype.h>
+#include <cctype>
+#include <cmath>
+
#include "lapack.h"
@@ -19387,7 +19228,7 @@ PLUMED_BLAS_F77_FUNC(slanst,SLANST)(const char *norm,
float *d,
float *e)
{
- const char ch=toupper(*norm);
+ const char ch=std::toupper(*norm);
float dtemp,max,val,scale,sum;
int i,j;
@@ -19397,12 +19238,12 @@ PLUMED_BLAS_F77_FUNC(slanst,SLANST)(const char *norm,
switch(ch) {
case 'M':
- max = fabs(d[*n-1]);
+ max = std::abs(d[*n-1]);
for(i=0;i<(*n-1);i++) {
- dtemp = fabs(d[i]);
+ dtemp = std::abs(d[i]);
if(dtemp>max)
max = dtemp;
- dtemp = fabs(e[i]);
+ dtemp = std::abs(e[i]);
if(dtemp>max)
max = dtemp;
}
@@ -19414,14 +19255,14 @@ PLUMED_BLAS_F77_FUNC(slanst,SLANST)(const char *norm,
case 'I':
if(*n==1)
- val = fabs(d[0]);
+ val = std::abs(d[0]);
else {
- max = fabs(d[0]) + fabs(e[0]);
- dtemp = fabs(e[*n-2]) + fabs(d[*n-1]);
+ max = std::abs(d[0]) + std::abs(e[0]);
+ dtemp = std::abs(e[*n-2]) + std::abs(d[*n-1]);
if(dtemp>max)
max = dtemp;
for(i=1;i<(*n-1);i++) {
- dtemp = fabs(d[i]) + fabs(e[i]) + fabs(e[i-1]);
+ dtemp = std::abs(d[i]) + std::abs(e[i]) + std::abs(e[i-1]);
if(dtemp>max)
max = dtemp;
}
@@ -19440,7 +19281,7 @@ PLUMED_BLAS_F77_FUNC(slanst,SLANST)(const char *norm,
sum *= 2;
}
PLUMED_BLAS_F77_FUNC(slassq,SLASSQ)(n,d,&j,&scale,&sum);
- val = scale * sqrt(sum);
+ val = scale * std::sqrt(sum);
break;
default:
@@ -19451,7 +19292,7 @@ PLUMED_BLAS_F77_FUNC(slanst,SLANST)(const char *norm,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
@@ -19490,7 +19331,7 @@ PLUMED_BLAS_F77_FUNC(slansy,SLANSY)(const char *norm, const char *uplo, int *n,
i__2 = j;
for (i__ = 1; i__ <= i__2; ++i__) {
d__2 = value;
- d__3 = fabs(a[i__ + j * a_dim1]);
+ d__3 = std::abs(a[i__ + j * a_dim1]);
value = (d__2>d__3) ? d__2 : d__3;
}
}
@@ -19500,7 +19341,7 @@ PLUMED_BLAS_F77_FUNC(slansy,SLANSY)(const char *norm, const char *uplo, int *n,
i__2 = *n;
for (i__ = j; i__ <= i__2; ++i__) {
d__2 = value;
- d__3 = fabs(a[i__ + j * a_dim1]);
+ d__3 = std::abs(a[i__ + j * a_dim1]);
value = (d__2>d__3) ? d__2 : d__3;
}
}
@@ -19514,11 +19355,11 @@ PLUMED_BLAS_F77_FUNC(slansy,SLANSY)(const char *norm, const char *uplo, int *n,
sum = 0.;
i__2 = j - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
- absa = fabs(a[i__ + j * a_dim1]);
+ absa = std::abs(a[i__ + j * a_dim1]);
sum += absa;
work[i__] += absa;
}
- work[j] = sum + fabs(a[j + j * a_dim1]);
+ work[j] = sum + std::abs(a[j + j * a_dim1]);
}
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
@@ -19532,10 +19373,10 @@ PLUMED_BLAS_F77_FUNC(slansy,SLANSY)(const char *norm, const char *uplo, int *n,
}
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
- sum = work[j] + fabs(a[j + j * a_dim1]);
+ sum = work[j] + std::abs(a[j + j * a_dim1]);
i__2 = *n;
for (i__ = j + 1; i__ <= i__2; ++i__) {
- absa = fabs(a[i__ + j * a_dim1]);
+ absa = std::abs(a[i__ + j * a_dim1]);
sum += absa;
work[i__] += absa;
}
@@ -19563,7 +19404,7 @@ PLUMED_BLAS_F77_FUNC(slansy,SLANSY)(const char *norm, const char *uplo, int *n,
sum *= 2;
i__1 = *lda + 1;
PLUMED_BLAS_F77_FUNC(slassq,SLASSQ)(n, &a[a_offset], &i__1, &scale, &sum);
- value = scale * sqrt(sum);
+ value = scale * std::sqrt(sum);
}
ret_val = value;
@@ -19573,7 +19414,7 @@ PLUMED_BLAS_F77_FUNC(slansy,SLANSY)(const char *norm, const char *uplo, int *n,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "real.h"
@@ -19588,8 +19429,8 @@ PLUMED_BLAS_F77_FUNC(slapy2,SLAPY2)(float * x, float * y)
float xabs,yabs;
float w,z;
- xabs = fabs(*x);
- yabs = fabs(*y);
+ xabs = std::abs(*x);
+ yabs = std::abs(*y);
if(xabs>yabs) {
w = xabs;
@@ -19599,17 +19440,17 @@ PLUMED_BLAS_F77_FUNC(slapy2,SLAPY2)(float * x, float * y)
z = xabs;
}
- if( fabs(z)<PLUMED_GMX_FLOAT_MIN)
+ if( std::abs(z)<PLUMED_GMX_FLOAT_MIN)
return w;
else {
z = z/w;
- return w*sqrt(1.0+z*z);
+ return w* std::sqrt(1.0+z*z);
}
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -19706,12 +19547,12 @@ L40:
s = work[inds + i__] - *sigma;
}
- if (! (s > 0. || s < 1.)) {
+ if (std::isnan(s)) {
sawnan = 1;
j = *b1 + 1;
L60:
- if (work[inds + j] > 0. || work[inds + j] < 1.) {
+ if (!std::isnan(work[inds + j])) {
++j;
goto L60;
}
@@ -19721,7 +19562,7 @@ L60:
for (i__ = j + 1; i__ <= i__1; ++i__) {
dplus = d__[i__] + s;
work[i__] = ld[i__] / dplus;
- if (fabs(work[i__])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(work[i__])<PLUMED_GMX_FLOAT_MIN) {
work[inds + i__] = lld[i__];
} else {
work[inds + i__] = s * work[i__] * l[i__];
@@ -19739,12 +19580,12 @@ L60:
work[indp + i__ - 1] = work[indp + i__] * tmp - *sigma;
}
tmp = work[indp + r1 - 1];
- if (! (tmp > 0. || tmp < 1.)) {
+ if (std::isnan(tmp)) {
sawnan = 1;
j = *bn - 3;
L90:
- if (work[indp + j] > 0. || work[indp + j] < 1.) {
+ if (!std::isnan(work[indp + j])) {
--j;
goto L90;
}
@@ -19754,7 +19595,7 @@ L90:
dminus = lld[i__] + work[indp + i__];
tmp = d__[i__] / dminus;
work[indumn + i__] = l[i__] * tmp;
- if (fabs(tmp)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_FLOAT_MIN) {
work[indp + i__ - 1] = d__[i__] - *sigma;
} else {
work[indp + i__ - 1] = work[indp + i__] * tmp - *sigma;
@@ -19763,17 +19604,17 @@ L90:
}
*mingma = work[inds + r1 - 1] + work[indp + r1 - 1];
- if (fabs(*mingma)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(*mingma)<PLUMED_GMX_FLOAT_MIN) {
*mingma = eps * work[inds + r1 - 1];
}
*r__ = r1;
i__1 = r2 - 1;
for (i__ = r1; i__ <= i__1; ++i__) {
tmp = work[inds + i__] + work[indp + i__];
- if (fabs(tmp)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_FLOAT_MIN) {
tmp = eps * work[inds + i__];
}
- if (fabs(tmp) < fabs(*mingma)) {
+ if (std::abs(tmp) < std::abs(*mingma)) {
*mingma = tmp;
*r__ = i__ + 1;
}
@@ -19794,7 +19635,7 @@ L120:
z__[i__] = -(work[i__] * z__[i__ + 1]);
*ztz += z__[i__] * z__[i__];
}
- if (fabs(z__[to]) <= eps && fabs(z__[to + 1]) <= eps) {
+ if (std::abs(z__[to]) <= eps && std::abs(z__[to + 1]) <= eps) {
isuppz[1] = to + 2;
} else {
from = to - 1;
@@ -19813,7 +19654,7 @@ L140:
z__[i__] = -(work[indumn + i__ - 1] * z__[i__ - 1]);
*ztz += z__[i__] * z__[i__];
}
- if (fabs(z__[to]) <= eps && fabs(z__[to - 1]) <= eps) {
+ if (std::abs(z__[to]) <= eps && std::abs(z__[to - 1]) <= eps) {
isuppz[2] = to - 2;
} else {
from = to + 1;
@@ -19825,12 +19666,12 @@ L140:
} else {
i__1 = *b1;
for (i__ = *r__ - 1; i__ >= i__1; --i__) {
- if (fabs(z__[i__ + 1])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(z__[i__ + 1])<PLUMED_GMX_FLOAT_MIN) {
z__[i__] = -(ld[i__ + 1] / ld[i__]) * z__[i__ + 2];
} else {
z__[i__] = -(work[i__] * z__[i__ + 1]);
}
- if (fabs(z__[i__]) <= eps && fabs(z__[i__ + 1]) <= eps) {
+ if (std::abs(z__[i__]) <= eps && std::abs(z__[i__ + 1]) <= eps) {
isuppz[1] = i__ + 2;
goto L170;
}
@@ -19839,12 +19680,12 @@ L140:
L170:
i__1 = *bn - 1;
for (i__ = *r__; i__ <= i__1; ++i__) {
- if (fabs(z__[i__])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(z__[i__])<PLUMED_GMX_FLOAT_MIN) {
z__[i__ + 1] = -(ld[i__ - 1] / ld[i__]) * z__[i__ - 1];
} else {
z__[i__ + 1] = -(work[indumn + i__] * z__[i__]);
}
- if (fabs(z__[i__]) <= eps && fabs(z__[i__ + 1]) <= eps) {
+ if (std::abs(z__[i__]) <= eps && std::abs(z__[i__ + 1]) <= eps) {
isuppz[2] = i__ - 1;
break;
}
@@ -19859,8 +19700,8 @@ L170:
}
}
-#include <math.h>
-#include <ctype.h>
+#include <cctype>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -19882,7 +19723,7 @@ PLUMED_BLAS_F77_FUNC(slarf,SLARF)(const char *side,
int *ldc,
float *work)
{
- const char ch=toupper(*side);
+ const char ch=std::toupper(*side);
float one = 1.0;
float zero = 0.0;
float minustau = -(*tau);
@@ -19890,12 +19731,12 @@ PLUMED_BLAS_F77_FUNC(slarf,SLARF)(const char *side,
if(ch=='L') {
- if(fabs(*tau)>PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(*tau)>PLUMED_GMX_FLOAT_MIN) {
PLUMED_BLAS_F77_FUNC(sgemv,SGEMV)("T",m,n,&one,c,ldc,v,incv,&zero,work,&i1);
PLUMED_BLAS_F77_FUNC(sger,SGER)(m,n,&minustau,v,incv,work,&i1,c,ldc);
}
} else {
- if(fabs(*tau)>PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(*tau)>PLUMED_GMX_FLOAT_MIN) {
PLUMED_BLAS_F77_FUNC(sgemv,SGEMV)("N",m,n,&one,c,ldc,v,incv,&zero,work,&i1);
PLUMED_BLAS_F77_FUNC(sger,SGER)(m,n,&minustau,work,&i1,v,incv,c,ldc);
}
@@ -20306,7 +20147,7 @@ PLUMED_BLAS_F77_FUNC(slarfb,SLARFB)(const char *side,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -20338,7 +20179,7 @@ PLUMED_BLAS_F77_FUNC(slarfg,SLARFG)(int *n,
xnorm = PLUMED_BLAS_F77_FUNC(snrm2,SNRM2)(&ti1,x,incx);
- if(fabs(xnorm)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(xnorm)<PLUMED_GMX_FLOAT_MIN) {
*tau = 0.0;
} else {
@@ -20354,12 +20195,12 @@ PLUMED_BLAS_F77_FUNC(slarfg,SLARFG)(int *n,
safmin = minval*(1.0+PLUMED_GMX_FLOAT_EPS) / PLUMED_GMX_FLOAT_EPS;
- if(fabs(beta)<safmin) {
+ if(std::abs(beta)<safmin) {
knt = 0;
rsafmn = 1.0 / safmin;
- while(fabs(beta)<safmin) {
+ while(std::abs(beta)<safmin) {
knt++;
ti1 = *n-1;
PLUMED_BLAS_F77_FUNC(sscal,SSCAL)(&ti1,&rsafmn,x,incx);
@@ -20399,7 +20240,7 @@ PLUMED_BLAS_F77_FUNC(slarfg,SLARFG)(int *n,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -20445,7 +20286,7 @@ PLUMED_BLAS_F77_FUNC(slarft,SLARFT)(const char *direct,
if (*direct=='F' || *direct=='f') {
i__1 = *k;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(tau[i__])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(tau[i__])<PLUMED_GMX_FLOAT_MIN) {
i__2 = i__;
for (j = 1; j <= i__2; ++j) {
@@ -20483,7 +20324,7 @@ PLUMED_BLAS_F77_FUNC(slarft,SLARFT)(const char *direct,
}
} else {
for (i__ = *k; i__ >= 1; --i__) {
- if (fabs(tau[i__])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(tau[i__])<PLUMED_GMX_FLOAT_MIN) {
i__1 = *k;
for (j = i__; j <= i__1; ++j) {
@@ -20533,7 +20374,7 @@ PLUMED_BLAS_F77_FUNC(slarft,SLARFT)(const char *direct,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -20583,9 +20424,8 @@ PLUMED_BLAS_F77_FUNC(slarnv,SLARNV)(int *idist,
i__2 = il;
for (i__ = 1; i__ <= i__2; ++i__) {
- x[iv + i__ - 1] = sqrt(log(u[(i__ << 1) - 2]) * -2.) *
- cos(u[(i__ << 1) - 1] *
- (float)6.2831853071795864769252867663);
+ x[iv + i__ - 1] = std::sqrt(std::log(u[(i__ << 1) - 2]) * -2.) *
+ std::cos(u[(i__ << 1) - 1] * (float)6.2831853071795864769252867663);
}
}
}
@@ -20594,7 +20434,7 @@ PLUMED_BLAS_F77_FUNC(slarnv,SLARNV)(int *idist,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -20631,9 +20471,9 @@ PLUMED_BLAS_F77_FUNC(slarrbx,SLARRBX)(int *n,
int i1, i2, ii, kk;
float fac, gap, mid;
int cnt;
- float eps, tmp, left;
+ float tmp, left;
int nint, prev, next, nleft;
- float right, width, dplus, error;
+ float right, width, dplus;
int nright, olnint;
k = 0;
right = 0.0;
@@ -20649,7 +20489,6 @@ PLUMED_BLAS_F77_FUNC(slarrbx,SLARRBX)(int *n,
--d__;
*info = 0;
- eps = PLUMED_GMX_FLOAT_EPS;
i__1 = *n << 1;
for (i__ = 1; i__ <= i__1; ++i__) {
iwork[i__] = 0;
@@ -20659,16 +20498,6 @@ PLUMED_BLAS_F77_FUNC(slarrbx,SLARRBX)(int *n,
prev = 0;
i__1 = *ilast;
for (i__ = *ifirst; i__ <= i__1; ++i__) {
- ii = i__ - *offset;
- if (i__ == *ifirst) {
- gap = wgap[ii];
- } else if (i__ == *ilast) {
- gap = wgap[ii - 1];
- } else {
- d__1 = wgap[ii - 1], d__2 = wgap[ii];
- gap = (d__1<d__2) ? d__1 : d__2;
- }
- error = werr[ii];
k = i__ << 1;
iwork[k - 1] = 1;
i2 = i__;
@@ -20703,7 +20532,7 @@ L40:
if (dplus < 0.) {
++cnt;
}
- if (! (s > 0. || s < 1.)) {
+ if (std::isnan(s)) {
cnt = 0;
s = -left;
@@ -20714,7 +20543,7 @@ L40:
++cnt;
}
tmp = lld[j] / dplus;
- if (fabs(tmp)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_FLOAT_MIN) {
s = lld[j] - left;
} else {
s = s * tmp - left;
@@ -20750,7 +20579,7 @@ L60:
if (dplus < 0.) {
++cnt;
}
- if (! (s > 0. || s < 1.)) {
+ if (std::isnan(s)) {
cnt = 0;
s = -right;
@@ -20761,7 +20590,7 @@ L60:
++cnt;
}
tmp = lld[j] / dplus;
- if (fabs(tmp)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_FLOAT_MIN) {
s = lld[j] - right;
} else {
s = s * tmp - right;
@@ -20815,8 +20644,8 @@ L80:
nright = iwork[k];
mid = (left + right) * .5;
width = right - mid;
- d__1 = fabs(left);
- d__2 = fabs(right);
+ d__1 = std::abs(left);
+ d__2 = std::abs(right);
tmp = (d__1>d__2) ? d__1 : d__2;
gap = 0.;
@@ -20867,7 +20696,7 @@ L80:
if (dplus < 0.) {
++cnt;
}
- if (! (s > 0. || s < 1.)) {
+ if (std::isnan(s)) {
cnt = 0;
s = -mid;
i__2 = *n - 1;
@@ -20877,7 +20706,7 @@ L80:
++cnt;
}
tmp = lld[j] / dplus;
- if (fabs(tmp)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(tmp)<PLUMED_GMX_FLOAT_MIN) {
s = lld[j] - mid;
} else {
s = s * tmp - mid;
@@ -20937,8 +20766,8 @@ L80:
}
}
}
-#include <math.h>
-#include <ctype.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
@@ -21023,7 +20852,7 @@ PLUMED_BLAS_F77_FUNC(slarrex,SLARREX)(const char *range,
*nsplit = 1;
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(e[i__]) <= *tol) {
+ if (std::abs(e[i__]) <= *tol) {
isplit[*nsplit] = i__;
++(*nsplit);
}
@@ -21045,19 +20874,19 @@ PLUMED_BLAS_F77_FUNC(slarrex,SLARREX)(const char *range,
}
in = iend - ibegin + 1;
- gl = d__[ibegin] - fabs(e[ibegin]);
- gu = d__[ibegin] + fabs(e[ibegin]);
+ gl = d__[ibegin] - std::abs(e[ibegin]);
+ gu = d__[ibegin] + std::abs(e[ibegin]);
gersch[(ibegin << 1) - 1] = gl;
gersch[ibegin * 2] = gu;
- gersch[(iend << 1) - 1] = d__[iend] - fabs(e[iend - 1]);
- gersch[iend * 2] = d__[iend] + fabs(e[iend - 1]);
+ gersch[(iend << 1) - 1] = d__[iend] - std::abs(e[iend - 1]);
+ gersch[iend * 2] = d__[iend] + std::abs(e[iend - 1]);
d__1 = gersch[(iend << 1) - 1];
gl = (d__1<gl) ? d__1 : gl;
d__1 = gersch[iend * 2];
gu = (d__1>gu) ? d__1 : gu;
i__2 = iend - 1;
for (i__ = ibegin + 1; i__ <= i__2; ++i__) {
- offd = fabs(e[i__ - 1]) + fabs(e[i__]);
+ offd = std::abs(e[i__ - 1]) + std::abs(e[i__]);
gersch[(i__ << 1) - 1] = d__[i__] - offd;
d__1 = gersch[(i__ << 1) - 1];
gl = (d__1<gl) ? d__1 : gl;
@@ -21065,7 +20894,7 @@ PLUMED_BLAS_F77_FUNC(slarrex,SLARREX)(const char *range,
d__1 = gersch[i__ * 2];
gu = (d__1>gu) ? d__1 : gu;
}
- d__1 = fabs(gl), d__2 = fabs(gu);
+ d__1 = std::abs(gl), d__2 = std::abs(gu);
nrm = (d__1>d__2) ? d__1 : d__2;
width = gu - gl;
@@ -21126,7 +20955,7 @@ L60:
}
for (i__ = in; i__ >= 1; --i__) {
tmp = sgndef * work[i__];
- if (tmp < 0. || fabs(work[(in << 1) + i__])<PLUMED_GMX_FLOAT_MIN || ! (tmp > 0. || tmp < 1.)) {
+ if (tmp < 0. || std::abs(work[(in << 1) + i__])<PLUMED_GMX_FLOAT_MIN || std::isnan(tmp)) {
delta *= 2.;
goto L60;
}
@@ -21181,7 +21010,7 @@ L100:
for (i__ = in; i__ >= 1; --i__) {
tmp = sgndef * work[i__];
- if (tmp < 0. || fabs(work[(in << 1) + i__])<PLUMED_GMX_FLOAT_MIN || ! (tmp > 0. || tmp < 1.)) {
+ if (tmp < 0. || std::abs(work[(in << 1) + i__])<PLUMED_GMX_FLOAT_MIN || std::isnan(tmp)) {
delta *= 2.;
goto L100;
}
@@ -21192,7 +21021,7 @@ L100:
i__2 = in - 1;
PLUMED_BLAS_F77_FUNC(scopy,SCOPY)(&i__2, &work[in + 1], &c__1, &e[ibegin], &c__1);
e[iend] = sigma;
- tmp = (float) in * 4. * eps * (fabs(sigma) + fabs(tau));
+ tmp = (float) in * 4. * eps * (std::abs(sigma) + std::abs(tau));
i__2 = iend;
for (i__ = ibegin; i__ <= i__2; ++i__) {
gersch[(i__ << 1) - 1] = gersch[(i__ << 1) - 1] - sigma - tmp;
@@ -21202,11 +21031,11 @@ L100:
j = ibegin;
i__2 = in - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
- work[(i__ << 1) - 1] = fabs(d__[j]);
+ work[(i__ << 1) - 1] = std::abs(d__[j]);
work[i__ * 2] = e[j] * e[j] * work[(i__ << 1) - 1];
++j;
}
- work[(in << 1) - 1] = fabs(d__[iend]);
+ work[(in << 1) - 1] = std::abs(d__[iend]);
PLUMED_BLAS_F77_FUNC(slasq2,SLASQ2)(&in, &work[1], info);
if (*info != 0) {
@@ -21336,7 +21165,7 @@ L170:
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -21386,17 +21215,17 @@ PLUMED_BLAS_F77_FUNC(slarrfx,SLARRFX)(int *n,
L10:
s = -(*sigma);
dplus[1] = d__[1] + s;
- dmax1 = fabs(dplus[1]);
+ dmax1 = std::abs(dplus[1]);
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
lplus[i__] = ld[i__] / dplus[i__];
s = s * lplus[i__] * l[i__] - *sigma;
dplus[i__ + 1] = d__[i__ + 1] + s;
- d__2 = dmax1, d__3 = fabs(dplus[i__ + 1]);
+ d__2 = dmax1, d__3 = std::abs(dplus[i__ + 1]);
dmax1 = (d__2>d__3) ? d__2 : d__3;
}
- if (! (dmax1 > 0. || dmax1 < 1.)) {
- *sigma -= fabs(*sigma) * delta;
+ if (std::isnan(dmax1)) {
+ *sigma -= std::abs(*sigma) * delta;
delta *= 2.;
goto L10;
}
@@ -21406,17 +21235,17 @@ L10:
L30:
s = -tmp;
work[1] = d__[1] + s;
- dmax2 = fabs(work[1]);
+ dmax2 = std::abs(work[1]);
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
work[*n + i__] = ld[i__] / work[i__];
s = s * work[*n + i__] * l[i__] - tmp;
work[i__ + 1] = d__[i__ + 1] + s;
- d__2 = dmax2, d__3 = fabs(work[i__ + 1]);
+ d__2 = dmax2, d__3 = std::abs(work[i__ + 1]);
dmax2 = (d__2>d__3) ? d__2 : d__3;
}
- if (! (dmax2 > 0. || dmax2 < 1.)) {
- tmp += fabs(tmp) * delta;
+ if (std::isnan(dmax2)) {
+ tmp += std::abs(tmp) * delta;
delta *= 2.;
goto L30;
}
@@ -21431,7 +21260,7 @@ L30:
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -21569,11 +21398,11 @@ L171:
PLUMED_BLAS_F77_FUNC(scopy,SCOPY)(&im, &w[wbegin], &c__1, &work[1], &c__1);
i__2 = im - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
- work[inderr + i__] = eps * fabs(work[i__]);
+ work[inderr + i__] = eps * std::abs(work[i__]);
work[indgap + i__] = work[i__ + 1] - work[i__];
}
- work[inderr + im] = eps * fabs(work[im]);
- d__2 = fabs(work[im]);
+ work[inderr + im] = eps * std::abs(work[im]);
+ d__2 = std::abs(work[im]);
work[indgap + im] = (d__2>eps) ? d__2 : eps;
ndone = 0;
@@ -21634,11 +21463,11 @@ L40:
i__3 = oldlst;
for (j = oldfst; j <= i__3; ++j) {
if (j == oldlst || work[indgap + j] >=
- reltol * fabs(work[j])) {
+ reltol * std::abs(work[j])) {
newlst = j;
} else {
- relgap = work[indgap + j] / fabs(work[j]);
+ relgap = work[indgap + j] / std::abs(work[j]);
if (j == newfrs) {
minrgp = relgap;
} else {
@@ -21657,7 +21486,7 @@ L40:
z_dim1], &z__[ibegin + (newftt + 1) * z_dim1],
&work[indwrk], info);
if (*info == 0) {
- tmp = eps * fabs(sigma);
+ tmp = eps * std::abs(sigma);
i__4 = newlst;
for (k = newfrs; k <= i__4; ++k) {
work[k] -= sigma;
@@ -21671,9 +21500,7 @@ L40:
iwork[k] = newlst;
} else {
*info = 0;
- if (minrgp >= mgstol) {
- nomgs = 0;
- } else {
+ if (minrgp < mgstol) {
work[indwrk] = d__[ibegin];
i__4 = in - 1;
@@ -21718,8 +21545,8 @@ L90:
&ztz, &mingma, &iwork[iindr + ktot], &
isuppz[(ktot << 1) - 1], &work[indwrk]);
tmp = 1. / ztz;
- nrminv = sqrt(tmp);
- resid = fabs(mingma) * nrminv;
+ nrminv = std::sqrt(tmp);
+ resid = std::abs(mingma) * nrminv;
rqcorr = mingma * tmp;
if (k == in) {
gap = work[indgap + k - 1];
@@ -21731,8 +21558,8 @@ L90:
gap = (d__1<d__2) ? d__1 : d__2;
}
++iter;
- if (resid > *tol * gap && fabs(rqcorr) > eps * 4. *
- fabs(lambda)) {
+ if (resid > *tol * gap && std::abs(rqcorr) > eps * 4. *
+ std::abs(lambda)) {
work[k] = lambda + rqcorr;
if (iter < 8) {
goto L90;
@@ -21804,7 +21631,7 @@ L90:
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -21828,24 +21655,24 @@ PLUMED_BLAS_F77_FUNC(slartg,SLARTG)(float *f,
eps = PLUMED_GMX_FLOAT_EPS;
minval = PLUMED_GMX_FLOAT_MIN;
safemin = minval*(1.0+eps);
- n = 0.5*log( safemin/eps ) / log(2);
- safemin2 = pow(2,n);
+ n = static_cast<int>(0.5*std::log( safemin/eps ) / std::log(2.0));
+ safemin2 = std::pow(static_cast<float>(2.0),static_cast<float>(n));
safemx2 = 1.0 / safemin2;
- if(fabs(*g)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(*g)<PLUMED_GMX_FLOAT_MIN) {
*cs = 1.0;
*sn = 0.0;
*r = *f;
- } else if (fabs(*f)<PLUMED_GMX_FLOAT_MIN) {
+ } else if (std::abs(*f)<PLUMED_GMX_FLOAT_MIN) {
*cs = 0.0;
*sn = 1.0;
*r = *g;
} else {
f1 = *f;
g1 = *g;
- f1a = fabs(f1);
- g1a = fabs(g1);
+ f1a = std::abs(f1);
+ g1a = std::abs(g1);
scale = (f1a > g1a) ? f1a : g1a;
if(scale >= safemx2) {
count = 0;
@@ -21853,11 +21680,11 @@ PLUMED_BLAS_F77_FUNC(slartg,SLARTG)(float *f,
count++;
f1 *= safemin2;
g1 *= safemin2;
- f1a = fabs(f1);
- g1a = fabs(g1);
+ f1a = std::abs(f1);
+ g1a = std::abs(g1);
scale = (f1a > g1a) ? f1a : g1a;
}
- *r = sqrt(f1*f1 + g1*g1);
+ *r = std::sqrt(f1*f1 + g1*g1);
*cs = f1 / *r;
*sn = g1 / *r;
for(i=0;i<count;i++)
@@ -21868,21 +21695,21 @@ PLUMED_BLAS_F77_FUNC(slartg,SLARTG)(float *f,
count++;
f1 *= safemx2;
g1 *= safemx2;
- f1a = fabs(f1);
- g1a = fabs(g1);
+ f1a = std::abs(f1);
+ g1a = std::abs(g1);
scale = (f1a > g1a) ? f1a : g1a;
}
- *r = sqrt(f1*f1 + g1*g1);
+ *r = std::sqrt(f1*f1 + g1*g1);
*cs = f1 / *r;
*sn = g1 / *r;
for(i=0;i<count;i++)
*r *= safemin2;
} else {
- *r = sqrt(f1*f1 + g1*g1);
+ *r = std::sqrt(f1*f1 + g1*g1);
*cs = f1 / *r;
*sn = g1 / *r;
}
- if(fabs(*f)>fabs(*g) && *cs<0.0) {
+ if(std::abs(*f)>std::abs(*g) && *cs<0.0) {
*cs *= -1.0;
*sn *= -1.0;
*r *= -1.0;
@@ -21893,7 +21720,7 @@ PLUMED_BLAS_F77_FUNC(slartg,SLARTG)(float *f,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -21992,7 +21819,7 @@ PLUMED_BLAS_F77_FUNC(slaruv,SLARUV)(int *iseed, int *n, float *x)
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -22008,25 +21835,25 @@ PLUMED_BLAS_F77_FUNC(slas2,SLAS2)(float *f,
float *ssmin,
float *ssmax)
{
- float fa = fabs(*f);
- float ga = fabs(*g);
- float ha = fabs(*h);
+ float fa = std::abs(*f);
+ float ga = std::abs(*g);
+ float ha = std::abs(*h);
float fhmin,fhmax,tmax,tmin,tmp1,tmp2;
float as,at,au,c;
fhmin = (fa<ha) ? fa : ha;
fhmax = (fa>ha) ? fa : ha;
- if(fabs(fhmin)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(fhmin)<PLUMED_GMX_FLOAT_MIN) {
*ssmin = 0.0;
- if(fabs(fhmax)<PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(fhmax)<PLUMED_GMX_FLOAT_MIN)
*ssmax = ga;
else {
tmax = (fhmax>ga) ? fhmax : ga;
tmin = (fhmax<ga) ? fhmax : ga;
tmp1 = tmin / tmax;
tmp1 = tmp1 * tmp1;
- *ssmax = tmax*sqrt(1.0 + tmp1);
+ *ssmax = tmax* std::sqrt(1.0 + tmp1);
}
} else {
if(ga<fhmax) {
@@ -22034,12 +21861,12 @@ PLUMED_BLAS_F77_FUNC(slas2,SLAS2)(float *f,
at = (fhmax-fhmin) / fhmax;
au = (ga/fhmax);
au = au * au;
- c = 2.0 / ( sqrt(as*as+au) + sqrt(at*at+au) );
+ c = 2.0 / ( std::sqrt(as*as+au) + std::sqrt(at*at+au) );
*ssmin = fhmin * c;
*ssmax = fhmax / c;
} else {
au = fhmax / ga;
- if(fabs(au)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(au)<PLUMED_GMX_FLOAT_MIN) {
*ssmin = (fhmin*fhmax)/ga;
*ssmax = ga;
} else {
@@ -22047,7 +21874,7 @@ PLUMED_BLAS_F77_FUNC(slas2,SLAS2)(float *f,
at = (fhmax-fhmin)/fhmax;
tmp1 = as*au;
tmp2 = at*au;
- c = 1.0 / ( sqrt(1.0+tmp1*tmp1) + sqrt(1.0+tmp2*tmp2));
+ c = 1.0 / ( std::sqrt(1.0+tmp1*tmp1) + std::sqrt(1.0+tmp2*tmp2));
*ssmin = (fhmin*c)*au;
*ssmin = *ssmin + *ssmin;
*ssmax = ga / (c+c);
@@ -22058,8 +21885,8 @@ PLUMED_BLAS_F77_FUNC(slas2,SLAS2)(float *f,
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -22082,7 +21909,7 @@ PLUMED_BLAS_F77_FUNC(slascl,SLASCL)(const char *type,
int *lda,
int *info)
{
- const char ch=toupper(*type);
+ const char ch=std::toupper(*type);
int i,j,k,l,k1,k2,k3,k4;
int done=0;
float minval,smlnum,bignum;
@@ -22103,11 +21930,11 @@ PLUMED_BLAS_F77_FUNC(slascl,SLASCL)(const char *type,
cfrom1 = cfromc * smlnum;
cto1 = ctoc / bignum;
- if(fabs(cfrom1)>fabs(ctoc) && fabs(ctoc)>PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(cfrom1)>std::abs(ctoc) && std::abs(ctoc)>PLUMED_GMX_FLOAT_MIN) {
mul = smlnum;
done = 0;
cfromc = cfrom1;
- } else if(fabs(cto1)>fabs(cfromc)) {
+ } else if(std::abs(cto1)>std::abs(cfromc)) {
mul = bignum;
done = 0;
ctoc = cto1;
@@ -22261,7 +22088,6 @@ PLUMED_BLAS_F77_FUNC(slasd0,SLASD0)(int *n,
*info = -9;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -22362,7 +22188,7 @@ PLUMED_BLAS_F77_FUNC(slasd0,SLASD0)(int *n,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -22419,7 +22245,6 @@ PLUMED_BLAS_F77_FUNC(slasd1,SLASD1)(int *nl,
*info = -3;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -22441,14 +22266,14 @@ PLUMED_BLAS_F77_FUNC(slasd1,SLASD1)(int *nl,
coltyp = idxc + n;
idxp = coltyp + n;
- d__1 = fabs(*alpha);
- d__2 = fabs(*beta);
+ d__1 = std::abs(*alpha);
+ d__2 = std::abs(*beta);
orgnrm = (d__1>d__2) ? d__1 : d__2;
d__[*nl + 1] = 0.;
i__1 = n;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(d__[i__]) > orgnrm) {
- orgnrm = fabs(d__[i__]);
+ if (std::abs(d__[i__]) > orgnrm) {
+ orgnrm = std::abs(d__[i__]);
}
}
PLUMED_BLAS_F77_FUNC(slascl,SLASCL)("G", &c__0, &c__0, &orgnrm, &one, &n, &c__1, &d__[1], &n, info);
@@ -22478,7 +22303,7 @@ PLUMED_BLAS_F77_FUNC(slasd1,SLASD1)(int *nl,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -22607,16 +22432,16 @@ PLUMED_BLAS_F77_FUNC(slasd2,SLASD2)(int *nl,
}
eps = PLUMED_GMX_FLOAT_EPS;
- d__1 = fabs(*alpha), d__2 = fabs(*beta);
+ d__1 = std::abs(*alpha), d__2 = std::abs(*beta);
tol = (d__1 > d__2) ? d__1 : d__2;
- d__2 = fabs(d__[n]);
+ d__2 = std::abs(d__[n]);
tol = eps * 8. * ((d__2 > tol) ? d__2 : tol);
*k = 1;
k2 = n + 1;
i__1 = n;
for (j = 2; j <= i__1; ++j) {
- if (fabs(z__[j]) <= tol) {
+ if (std::abs(z__[j]) <= tol) {
--k2;
idxp[k2] = j;
@@ -22636,14 +22461,14 @@ L100:
if (j > n) {
goto L110;
}
- if (fabs(z__[j]) <= tol) {
+ if (std::abs(z__[j]) <= tol) {
--k2;
idxp[k2] = j;
coltyp[j] = 4;
} else {
- if (fabs(d__[j] - d__[jprev]) <= tol) {
+ if (std::abs(d__[j] - d__[jprev]) <= tol) {
s = z__[jprev];
c__ = z__[j];
@@ -22727,7 +22552,7 @@ L120:
dsigma[1] = 0.;
hlftol = tol / 2.;
- if (fabs(dsigma[2]) <= hlftol) {
+ if (std::abs(dsigma[2]) <= hlftol) {
dsigma[2] = hlftol;
}
if (m > n) {
@@ -22741,7 +22566,7 @@ L120:
s = z__[m] / z__[1];
}
} else {
- if (fabs(z1) <= tol) {
+ if (std::abs(z1) <= tol) {
z__[1] = tol;
} else {
z__[1] = z1;
@@ -22792,7 +22617,7 @@ L120:
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -22836,10 +22661,6 @@ PLUMED_BLAS_F77_FUNC(slasd3,SLASD3)(int *nl,
int c__0 = 0;
float zero = 0.0;
float one = 1.0;
- float *p1,*p2,t1,t2;
-
- p1 = &t1;
- p2 = &t2;
--d__;
q_dim1 = *ldq;
@@ -22879,7 +22700,7 @@ PLUMED_BLAS_F77_FUNC(slasd3,SLASD3)(int *nl,
nlp2 = *nl + 2;
if (*k == 1) {
- d__[1] = fabs(z__[1]);
+ d__[1] = std::abs(z__[1]);
PLUMED_BLAS_F77_FUNC(scopy,SCOPY)(&m, &vt2[vt2_dim1 + 1], ldvt2, &vt[vt_dim1 + 1], ldvt);
if (z__[1] > 0.) {
PLUMED_BLAS_F77_FUNC(scopy,SCOPY)(&n, &u2[u2_dim1 + 1], &c__1, &u[u_dim1 + 1], &c__1);
@@ -22892,16 +22713,6 @@ PLUMED_BLAS_F77_FUNC(slasd3,SLASD3)(int *nl,
return;
}
- i__1 = *k;
- for (i__ = 1; i__ <= i__1; ++i__) {
- t1 = dsigma[i__];
- t2 = dsigma[i__];
- /* force store and reload from memory */
- t1 = (*p1) + (*p2) - dsigma[i__];
-
- dsigma[i__] = t1;
- }
-
PLUMED_BLAS_F77_FUNC(scopy,SCOPY)(k, &z__[1], &c__1, &q[q_offset], &c__1);
rho = PLUMED_BLAS_F77_FUNC(snrm2,SNRM2)(k, &z__[1], &c__1);
@@ -22932,7 +22743,7 @@ PLUMED_BLAS_F77_FUNC(slasd3,SLASD3)(int *nl,
z__[i__] *= u[i__ + j * u_dim1] * vt[i__ + j * vt_dim1] / (dsigma[
i__] - dsigma[j + 1]) / (dsigma[i__] + dsigma[j + 1]);
}
- d__2 = sqrt(fabs(z__[i__]));
+ d__2 = std::sqrt(std::abs(z__[i__]));
z__[i__] = (q[i__ + q_dim1] > 0) ? d__2 : -d__2;
}
@@ -23035,7 +22846,7 @@ L100:
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -23088,7 +22899,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
*info = 0;
if (*n == 1) {
- *sigma = sqrt(d__[1] * d__[1] + *rho * z__[1] * z__[1]);
+ *sigma = std::sqrt(d__[1] * d__[1] + *rho * z__[1] * z__[1]);
delta[1] = 1.;
work[1] = 1.;
return;
@@ -23108,7 +22919,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
temp = *rho / 2.;
- temp1 = temp / (d__[*n] + sqrt(d__[*n] * d__[*n] + temp));
+ temp1 = temp / (d__[*n] + std::sqrt(d__[*n] * d__[*n] + temp));
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
work[j] = d__[j] + d__[*n] + temp1;
@@ -23126,7 +22937,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
n] / (delta[*n] * work[*n]);
if (w <= 0.) {
- temp1 = sqrt(d__[*n] * d__[*n] + *rho);
+ temp1 = std::sqrt(d__[*n] * d__[*n] + *rho);
temp = z__[*n - 1] * z__[*n - 1] / ((d__[*n - 1] + temp1) * (d__[*
n] - d__[*n - 1] + *rho / (d__[*n] + temp1))) + z__[*n] *
z__[*n] / *rho;
@@ -23139,9 +22950,9 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
n];
b = z__[*n] * z__[*n] * delsq;
if (a < 0.) {
- tau = b * 2. / (sqrt(a * a + b * 4. * c__) - a);
+ tau = b * 2. / ( std::sqrt(a * a + b * 4. * c__) - a);
} else {
- tau = (a + sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
+ tau = (a + std::sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
}
}
@@ -23151,14 +22962,14 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
b = z__[*n] * z__[*n] * delsq;
if (a < 0.) {
- tau = b * 2. / (sqrt(a * a + b * 4. * c__) - a);
+ tau = b * 2. / ( std::sqrt(a * a + b * 4. * c__) - a);
} else {
- tau = (a + sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
+ tau = (a + std::sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
}
}
- eta = tau / (d__[*n] + sqrt(d__[*n] * d__[*n] + tau));
+ eta = tau / (d__[*n] + std::sqrt(d__[*n] * d__[*n] + tau));
*sigma = d__[*n] + eta;
i__1 = *n;
@@ -23177,17 +22988,17 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
temp = z__[*n] / (delta[*n] * work[*n]);
phi = z__[*n] * temp;
dphi = temp * temp;
- erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + fabs(tau) * (dpsi
+ erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + std::abs(tau) * (dpsi
+ dphi);
w = rhoinv + phi + psi;
- if (fabs(w) <= eps * erretm) {
+ if (std::abs(w) <= eps * erretm) {
goto L240;
}
@@ -23198,14 +23009,14 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
a = (dtnsq + dtnsq1) * w - dtnsq * dtnsq1 * (dpsi + dphi);
b = dtnsq * dtnsq1 * w;
if (c__ < 0.) {
- c__ = fabs(c__);
+ c__ = std::abs(c__);
}
- if ( fabs(c__)<PLUMED_GMX_FLOAT_MIN) {
+ if ( std::abs(c__)<PLUMED_GMX_FLOAT_MIN) {
eta = *rho - *sigma * *sigma;
} else if (a >= 0.) {
- eta = (a + sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ eta = (a + std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
} else {
- eta = b * 2. / (a - sqrt(fabs(a * a - b * 4. * c__)));
+ eta = b * 2. / (a - std::sqrt(std::abs(a * a - b * 4. * c__)));
}
if (w * eta > 0.) {
@@ -23217,7 +23028,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
}
tau += eta;
- eta /= *sigma + sqrt(eta + *sigma * *sigma);
+ eta /= *sigma + std::sqrt(eta + *sigma * *sigma);
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
delta[j] -= eta;
@@ -23236,12 +23047,12 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
temp = z__[*n] / (work[*n] * delta[*n]);
phi = z__[*n] * temp;
dphi = temp * temp;
- erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + fabs(tau) * (dpsi
+ erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + std::abs(tau) * (dpsi
+ dphi);
w = rhoinv + phi + psi;
@@ -23250,7 +23061,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
for (niter = iter; niter <= 20; ++niter) {
- if (fabs(w) <= eps * erretm) {
+ if (std::abs(w) <= eps * erretm) {
goto L240;
}
dtnsq1 = work[*n - 1] * delta[*n - 1];
@@ -23259,9 +23070,9 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
a = (dtnsq + dtnsq1) * w - dtnsq1 * dtnsq * (dpsi + dphi);
b = dtnsq1 * dtnsq * w;
if (a >= 0.) {
- eta = (a + sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ eta = (a + std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
} else {
- eta = b * 2. / (a - sqrt(fabs(a * a - b * 4. * c__)));
+ eta = b * 2. / (a - std::sqrt(std::abs(a * a - b * 4. * c__)));
}
if (w * eta > 0.) {
@@ -23273,7 +23084,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
}
tau += eta;
- eta /= *sigma + sqrt(eta + *sigma * *sigma);
+ eta /= *sigma + std::sqrt(eta + *sigma * *sigma);
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
delta[j] -= eta;
@@ -23292,12 +23103,12 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
temp = z__[*n] / (work[*n] * delta[*n]);
phi = z__[*n] * temp;
dphi = temp * temp;
- erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + fabs(tau) * (
+ erretm = (-phi - psi) * 8. + erretm - phi + rhoinv + std::abs(tau) * (
dpsi + dphi);
w = rhoinv + phi + psi;
@@ -23313,7 +23124,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
delsq = (d__[ip1] - d__[*i__]) * (d__[ip1] + d__[*i__]);
delsq2 = delsq / 2.;
- temp = delsq2 / (d__[*i__] + sqrt(d__[*i__] * d__[*i__] + delsq2));
+ temp = delsq2 / (d__[*i__] + std::sqrt(d__[*i__] * d__[*i__] + delsq2));
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
work[j] = d__[j] + d__[*i__] + temp;
@@ -23343,11 +23154,11 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
a = c__ * delsq + z__[*i__] * z__[*i__] + z__[ip1] * z__[ip1];
b = z__[*i__] * z__[*i__] * delsq;
if (a > 0.) {
- tau = b * 2. / (a + sqrt(fabs(a * a - b * 4. * c__)));
+ tau = b * 2. / (a + std::sqrt(std::abs(a * a - b * 4. * c__)));
} else {
- tau = (a - sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ tau = (a - std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
}
- eta = tau / (d__[*i__] + sqrt(d__[*i__] * d__[*i__] + tau));
+ eta = tau / (d__[*i__] + std::sqrt(d__[*i__] * d__[*i__] + tau));
} else {
orgati = 0;
@@ -23356,11 +23167,11 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
a = c__ * delsq - z__[*i__] * z__[*i__] - z__[ip1] * z__[ip1];
b = z__[ip1] * z__[ip1] * delsq;
if (a < 0.) {
- tau = b * 2. / (a - sqrt(fabs(a * a + b * 4. * c__)));
+ tau = b * 2. / (a - std::sqrt(std::abs(a * a + b * 4. * c__)));
} else {
- tau = -(a + sqrt(fabs(a * a + b * 4. * c__))) / (c__ * 2.);
+ tau = -(a + std::sqrt(std::abs(a * a + b * 4. * c__))) / (c__ * 2.);
}
- eta = tau / (d__[ip1] + sqrt(fabs(d__[ip1] * d__[ip1] + tau)));
+ eta = tau / (d__[ip1] + std::sqrt(std::abs(d__[ip1] * d__[ip1] + tau)));
}
if (orgati) {
@@ -23393,7 +23204,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
dphi = 0.;
phi = 0.;
@@ -23425,10 +23236,10 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
dw = dpsi + dphi + temp * temp;
temp = z__[ii] * temp;
w += temp;
- erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + fabs(temp) * 3. +
- fabs(tau) * dw;
+ erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + std::abs(temp) * 3. +
+ std::abs(tau) * dw;
- if (fabs(w) <= eps * erretm) {
+ if (std::abs(w) <= eps * erretm) {
goto L240;
}
@@ -23451,8 +23262,8 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
}
a = (dtipsq + dtisq) * w - dtipsq * dtisq * dw;
b = dtipsq * dtisq * w;
- if ( fabs(c__)<PLUMED_GMX_FLOAT_MIN) {
- if ( fabs(a)<PLUMED_GMX_FLOAT_MIN) {
+ if ( std::abs(c__)<PLUMED_GMX_FLOAT_MIN) {
+ if ( std::abs(a)<PLUMED_GMX_FLOAT_MIN) {
if (orgati) {
a = z__[*i__] * z__[*i__] + dtipsq * dtipsq * (dpsi +
dphi);
@@ -23463,9 +23274,9 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
}
eta = b / a;
} else if (a <= 0.) {
- eta = (a - sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ eta = (a - std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
} else {
- eta = b * 2. / (a + sqrt(fabs(a * a - b * 4. * c__)));
+ eta = b * 2. / (a + std::sqrt(std::abs(a * a - b * 4. * c__)));
}
} else {
@@ -23524,7 +23335,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
}
tau += eta;
- eta /= *sigma + sqrt(*sigma * *sigma + eta);
+ eta /= *sigma + std::sqrt(*sigma * *sigma + eta);
prew = w;
@@ -23545,7 +23356,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
dphi = 0.;
phi = 0.;
@@ -23561,8 +23372,8 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
dw = dpsi + dphi + temp * temp;
temp = z__[ii] * temp;
w = rhoinv + phi + psi + temp;
- erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + fabs(temp) * 3. +
- fabs(tau) * dw;
+ erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + std::abs(temp) * 3. +
+ std::abs(tau) * dw;
if (w <= 0.) {
sg2lb = (sg2lb > tau) ? sg2lb : tau;
@@ -23572,11 +23383,11 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
swtch = 0;
if (orgati) {
- if (-w > fabs(prew) / 10.) {
+ if (-w > std::abs(prew) / 10.) {
swtch = 1;
}
} else {
- if (w > fabs(prew) / 10.) {
+ if (w > std::abs(prew) / 10.) {
swtch = 1;
}
}
@@ -23585,7 +23396,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
for (niter = iter; niter <= 20; ++niter) {
- if (fabs(w) <= eps * erretm) {
+ if (std::abs(w) <= eps * erretm) {
goto L240;
}
@@ -23611,8 +23422,8 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
}
a = (dtipsq + dtisq) * w - dtipsq * dtisq * dw;
b = dtipsq * dtisq * w;
- if (fabs(c__)<PLUMED_GMX_FLOAT_MIN) {
- if (fabs(a)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(c__)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(a)<PLUMED_GMX_FLOAT_MIN) {
if (! swtch) {
if (orgati) {
a = z__[*i__] * z__[*i__] + dtipsq * dtipsq *
@@ -23627,9 +23438,9 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
}
eta = b / a;
} else if (a <= 0.) {
- eta = (a - sqrt(fabs(a * a - b * 4. * c__))) / (c__ * 2.);
+ eta = (a - std::sqrt(std::abs(a * a - b * 4. * c__))) / (c__ * 2.);
} else {
- eta = b * 2. / (a + sqrt(fabs(a * a - b * 4. * c__)));
+ eta = b * 2. / (a + std::sqrt(std::abs(a * a - b * 4. * c__)));
}
} else {
@@ -23695,7 +23506,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
}
tau += eta;
- eta /= *sigma + sqrt(*sigma * *sigma + eta);
+ eta /= *sigma + std::sqrt(*sigma * *sigma + eta);
*sigma += eta;
i__1 = *n;
@@ -23716,7 +23527,7 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
dpsi += temp * temp;
erretm += psi;
}
- erretm = fabs(erretm);
+ erretm = std::abs(erretm);
dphi = 0.;
phi = 0.;
@@ -23732,9 +23543,9 @@ PLUMED_BLAS_F77_FUNC(slasd4,SLASD4)(int *n,
dw = dpsi + dphi + temp * temp;
temp = z__[ii] * temp;
w = rhoinv + phi + psi + temp;
- erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + fabs(temp) * 3.
- + fabs(tau) * dw;
- if (w * prew > 0. && fabs(w) > fabs(prew) / 10.) {
+ erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + std::abs(temp) * 3.
+ + std::abs(tau) * dw;
+ if (w * prew > 0. && std::abs(w) > std::abs(prew) / 10.) {
swtch = ! swtch;
}
@@ -23755,7 +23566,7 @@ L240:
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -23787,9 +23598,9 @@ PLUMED_BLAS_F77_FUNC(slasd5,SLASD5)(int *i__,
b = delsq + *rho * (z__[1] * z__[1] + z__[2] * z__[2]);
c__ = *rho * z__[1] * z__[1] * delsq;
- tau = c__ * 2. / (b + sqrt(fabs(b * b - c__ * 4.)));
+ tau = c__ * 2. / (b + std::sqrt(std::abs(b * b - c__ * 4.)));
- tau /= d__[1] + sqrt(d__[1] * d__[1] + tau);
+ tau /= d__[1] + std::sqrt(d__[1] * d__[1] + tau);
*dsigma = d__[1] + tau;
delta[1] = -tau;
delta[2] = del - tau;
@@ -23800,12 +23611,12 @@ PLUMED_BLAS_F77_FUNC(slasd5,SLASD5)(int *i__,
c__ = *rho * z__[2] * z__[2] * delsq;
if (b > 0.) {
- tau = c__ * -2. / (b + sqrt(b * b + c__ * 4.));
+ tau = c__ * -2. / (b + std::sqrt(b * b + c__ * 4.));
} else {
- tau = (b - sqrt(b * b + c__ * 4.)) / 2.;
+ tau = (b - std::sqrt(b * b + c__ * 4.)) / 2.;
}
- tau /= d__[2] + sqrt(fabs(d__[2] * d__[2] + tau));
+ tau /= d__[2] + std::sqrt(std::abs(d__[2] * d__[2] + tau));
*dsigma = d__[2] + tau;
delta[1] = -(del + tau);
delta[2] = -tau;
@@ -23818,11 +23629,11 @@ PLUMED_BLAS_F77_FUNC(slasd5,SLASD5)(int *i__,
c__ = *rho * z__[2] * z__[2] * delsq;
if (b > 0.) {
- tau = (b + sqrt(b * b + c__ * 4.)) / 2.;
+ tau = (b + std::sqrt(b * b + c__ * 4.)) / 2.;
} else {
- tau = c__ * 2. / (-b + sqrt(b * b + c__ * 4.));
+ tau = c__ * 2. / (-b + std::sqrt(b * b + c__ * 4.));
}
- tau /= d__[2] + sqrt(d__[2] * d__[2] + tau);
+ tau /= d__[2] + std::sqrt(d__[2] * d__[2] + tau);
*dsigma = d__[2] + tau;
delta[1] = -(del + tau);
delta[2] = -tau;
@@ -23834,7 +23645,7 @@ PLUMED_BLAS_F77_FUNC(slasd5,SLASD5)(int *i__,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -23915,13 +23726,13 @@ PLUMED_BLAS_F77_FUNC(slasd6,SLASD6)(int *icompq,
idxc = idx + n;
idxp = idxc + n;
- d__1 = fabs(*alpha);
- d__2 = fabs(*beta);
+ d__1 = std::abs(*alpha);
+ d__2 = std::abs(*beta);
orgnrm = (d__1 > d__2) ? d__1 : d__2;
d__[*nl + 1] = 0.;
i__1 = n;
for (i__ = 1; i__ <= i__1; ++i__) {
- d__1 = fabs(d__[i__]);
+ d__1 = std::abs(d__[i__]);
if (d__1 > orgnrm)
orgnrm = d__1;
}
@@ -23956,7 +23767,7 @@ PLUMED_BLAS_F77_FUNC(slasd6,SLASD6)(int *icompq,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -24081,17 +23892,17 @@ PLUMED_BLAS_F77_FUNC(slasd7,SLASD7)(int *icompq,
eps = PLUMED_GMX_FLOAT_EPS;
- d__1 = fabs(*alpha);
- d__2 = fabs(*beta);
+ d__1 = std::abs(*alpha);
+ d__2 = std::abs(*beta);
tol = (d__1>d__2) ? d__1 : d__2;
- d__2 = fabs(d__[n]);
+ d__2 = std::abs(d__[n]);
tol = eps * 64. * ((d__2>tol) ? d__2 : tol);
*k = 1;
k2 = n + 1;
i__1 = n;
for (j = 2; j <= i__1; ++j) {
- if (fabs(z__[j]) <= tol) {
+ if (std::abs(z__[j]) <= tol) {
--k2;
idxp[k2] = j;
@@ -24110,13 +23921,13 @@ L80:
if (j > n) {
goto L90;
}
- if (fabs(z__[j]) <= tol) {
+ if (std::abs(z__[j]) <= tol) {
--k2;
idxp[k2] = j;
} else {
- if (fabs(d__[j] - d__[jprev]) <= tol) {
+ if (std::abs(d__[j] - d__[jprev]) <= tol) {
*s = z__[jprev];
*c__ = z__[j];
@@ -24188,7 +23999,7 @@ L100:
dsigma[1] = 0.;
hlftol = tol / 2.;
- if (fabs(dsigma[2]) <= hlftol) {
+ if (std::abs(dsigma[2]) <= hlftol) {
dsigma[2] = hlftol;
}
if (m > n) {
@@ -24204,7 +24015,7 @@ L100:
PLUMED_BLAS_F77_FUNC(srot,SROT)(&c__1, &vf[m], &c__1, &vf[1], &c__1, c__, s);
PLUMED_BLAS_F77_FUNC(srot,SROT)(&c__1, &vl[m], &c__1, &vl[1], &c__1, c__, s);
} else {
- if (fabs(z1) <= tol) {
+ if (std::abs(z1) <= tol) {
z__[1] = tol;
} else {
z__[1] = z1;
@@ -24225,7 +24036,7 @@ L100:
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -24249,7 +24060,6 @@ PLUMED_BLAS_F77_FUNC(slasd8,SLASD8)(int *icompq,
{
int difr_dim1, difr_offset, i__1, i__2;
float d__2;
- float *p1,*p2,t1,t2;
int i__, j;
float dj, rho;
@@ -24278,11 +24088,8 @@ PLUMED_BLAS_F77_FUNC(slasd8,SLASD8)(int *icompq,
*info = 0;
- p1 = &t1;
- p2 = &t2;
-
if (*k == 1) {
- d__[1] = fabs(z__[1]);
+ d__[1] = std::abs(z__[1]);
difl[1] = d__[1];
if (*icompq == 1) {
difl[2] = 1.;
@@ -24291,14 +24098,6 @@ PLUMED_BLAS_F77_FUNC(slasd8,SLASD8)(int *icompq,
return;
}
- i__1 = *k;
- for (i__ = 1; i__ <= i__1; ++i__) {
- t1 = dsigma[i__];
- t2 = dsigma[i__];
- /* force store and reload from memory */
- d__2 = (*p1) + (*p2) - dsigma[i__];
- }
-
iwk1 = 1;
iwk2 = iwk1 + *k;
iwk3 = iwk2 + *k;
@@ -24338,7 +24137,7 @@ PLUMED_BLAS_F77_FUNC(slasd8,SLASD8)(int *icompq,
i__1 = *k;
for (i__ = 1; i__ <= i__1; ++i__) {
- d__2 = sqrt(fabs(work[iwk3i + i__]));
+ d__2 = std::sqrt(std::abs(work[iwk3i + i__]));
z__[i__] = (z__[i__] > 0) ? d__2 : -d__2;
}
@@ -24354,19 +24153,11 @@ PLUMED_BLAS_F77_FUNC(slasd8,SLASD8)(int *icompq,
work[j] = -z__[j] / diflj / (dsigma[j] + dj);
i__2 = j - 1;
for (i__ = 1; i__ <= i__2; ++i__) {
- t1 = dsigma[i__];
- t2 = dsigj;
- /* force store and reload from memory */
- t1 = (*p1) + (*p2) - diflj;
- work[i__] = z__[i__] / t1 / ( dsigma[i__] + dj);
+ work[i__] = z__[i__] / (dsigma[i__] + dsigj - diflj) / ( dsigma[i__] + dj);
}
i__2 = *k;
for (i__ = j + 1; i__ <= i__2; ++i__) {
- t1 = dsigma[i__];
- t2 = dsigjp;
- /* force store and reload from memory */
- t1 = (*p1) + (*p2) - difrj;
- work[i__] = z__[i__] / t1 / (dsigma[i__] + dj);
+ work[i__] = z__[i__] / (dsigma[i__] + dsigjp - difrj) / (dsigma[i__] + dj);
}
temp = PLUMED_BLAS_F77_FUNC(snrm2,SNRM2)(k, &work[1], &c__1);
work[iwk2i + j] = PLUMED_BLAS_F77_FUNC(sdot,SDOT)(k, &work[1], &c__1, &vf[1], &c__1) / temp;
@@ -24591,7 +24382,6 @@ PLUMED_BLAS_F77_FUNC(slasda,SLASDA)(int *icompq,
lf = 1;
ll = 1;
} else {
- i__1 = lvl - 1;
lf = (1 << (lvl-1));
ll = (lf << 1) - 1;
}
@@ -24602,7 +24392,6 @@ PLUMED_BLAS_F77_FUNC(slasda,SLASDA)(int *icompq,
nl = iwork[ndiml + im1];
nr = iwork[ndimr + im1];
nlf = ic - nl;
- nrf = ic + 1;
if (i__ == ll) {
sqrei = *sqre;
} else {
@@ -24645,7 +24434,7 @@ PLUMED_BLAS_F77_FUNC(slasda,SLASDA)(int *icompq,
}
}
-#include <ctype.h>
+#include <cctype>
#include "blas/blas.h"
#include "lapack.h"
@@ -24673,7 +24462,7 @@ PLUMED_BLAS_F77_FUNC(slasdq,SLASDQ)(const char *uplo,
float *work,
int *info)
{
- const char xuplo=toupper(*uplo);
+ const char xuplo=std::toupper(*uplo);
int c_dim1, c_offset, u_dim1, u_offset, vt_dim1, vt_offset, i__1,
i__2;
int c__1 = 1;
@@ -24847,7 +24636,7 @@ PLUMED_BLAS_F77_FUNC(slasdq,SLASDQ)(const char *uplo,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -24867,7 +24656,7 @@ PLUMED_BLAS_F77_FUNC(slasdt,SLASDT)(int *n,
float temp;
int i,il,ir,llst,nlvl,ncrnt;
- temp = log( ((float) maxn) / ((float)(*msub+1))) / log(2.0);
+ temp = std::log( ((float) maxn) / ((float)(*msub+1))) / std::log(2.0);
*lvl = 1 + (int) temp;
@@ -24898,7 +24687,7 @@ PLUMED_BLAS_F77_FUNC(slasdt,SLASDT)(int *n,
}
}
}
-#include <ctype.h>
+#include <cctype>
#include "lapack.h"
@@ -24916,7 +24705,7 @@ PLUMED_BLAS_F77_FUNC(slaset,SLASET)(const char *uplo,
int *lda)
{
int i,j,k;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
if(ch=='U') {
for(j=1;j<*n;j++) {
@@ -24943,7 +24732,7 @@ PLUMED_BLAS_F77_FUNC(slaset,SLASET)(const char *uplo,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -24978,14 +24767,14 @@ PLUMED_BLAS_F77_FUNC(slasq1,SLASQ1)(int *n,
}
for(i=0;i<*n-1;i++) {
- d[i] = fabs(d[i]);
- dtemp = fabs(e[i]);
+ d[i] = std::abs(d[i]);
+ dtemp = std::abs(e[i]);
if(dtemp>sigmx)
sigmx=dtemp;
}
- d[*n-1] = fabs(d[*n-1]);
+ d[*n-1] = std::abs(d[*n-1]);
- if(fabs(sigmx)<PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(sigmx)<PLUMED_GMX_FLOAT_MIN) {
PLUMED_BLAS_F77_FUNC(slasrt,SLASRT)("D",n,d,&iinfo);
return;
}
@@ -24999,7 +24788,7 @@ PLUMED_BLAS_F77_FUNC(slasq1,SLASQ1)(int *n,
* Squaring input data makes scaling by a power of the
* radix pointless.
*/
- scale = sqrt(eps/safemin);
+ scale = std::sqrt(eps/safemin);
i = 1;
j = 2;
PLUMED_BLAS_F77_FUNC(scopy,SCOPY)(n,d,&i,work,&j);
@@ -25023,14 +24812,14 @@ PLUMED_BLAS_F77_FUNC(slasq1,SLASQ1)(int *n,
k = 1;
if(*info==0) {
for(i=0;i<*n;i++)
- d[i]=sqrt(work[i]);
+ d[i]= std::sqrt(work[i]);
PLUMED_BLAS_F77_FUNC(slascl,SLASCL)("G",&j,&j,&scale,&sigmx,n,&k,d,n,&iinfo);
}
return;
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -25112,9 +24901,9 @@ PLUMED_BLAS_F77_FUNC(slasq2,SLASQ2)(int *n,
t = (z__[1] - z__[3] + z__[2]) * .5;
s = z__[3] * (z__[2] / t);
if (s <= t) {
- s = z__[3] * (z__[2] / (t * (sqrt(s / t + 1.) + 1.)));
+ s = z__[3] * (z__[2] / (t * ( std::sqrt(s / t + 1.) + 1.)));
} else {
- s = z__[3] * (z__[2] / (t + sqrt(t) * sqrt(t + s)));
+ s = z__[3] * (z__[2] / (t + std::sqrt(t) * std::sqrt(t + s)));
}
t = z__[1] + (s + z__[2]);
z__[3] *= z__[1] / t;
@@ -25157,9 +24946,8 @@ PLUMED_BLAS_F77_FUNC(slasq2,SLASQ2)(int *n,
d__ += z__[(*n << 1) - 1];
d__1 = qmax, d__2 = z__[(*n << 1) - 1];
qmax = (d__1>d__2) ? d__1 : d__2;
- zmax = (qmax>zmax) ? qmax : zmax;
- if (fabs(e)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(e)<PLUMED_GMX_FLOAT_MIN) {
i__1 = *n;
for (k = 2; k <= i__1; ++k) {
z__[k] = z__[(k << 1) - 1];
@@ -25171,7 +24959,7 @@ PLUMED_BLAS_F77_FUNC(slasq2,SLASQ2)(int *n,
trace = d__ + e;
- if (fabs(trace)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(trace)<PLUMED_GMX_FLOAT_MIN) {
z__[(*n << 1) - 1] = 0.;
return;
}
@@ -25184,13 +24972,13 @@ PLUMED_BLAS_F77_FUNC(slasq2,SLASQ2)(int *n,
if(neginf>=0.0)
ieee = 0;
negzro = one/(neginf+one);
- if(fabs(negzro)>PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(negzro)>PLUMED_GMX_FLOAT_MIN)
ieee = 0;
neginf = one/negzro;
if(neginf>=0)
ieee = 0;
newzro = negzro + zero;
- if(fabs(newzro-zero)>PLUMED_GMX_FLOAT_MIN)
+ if(std::abs(newzro-zero)>PLUMED_GMX_FLOAT_MIN)
ieee = 0;
posinf = one /newzro;
if(posinf<=one)
@@ -25299,7 +25087,7 @@ PLUMED_BLAS_F77_FUNC(slasq2,SLASQ2)(int *n,
emax = 0.;
if (n0 > i0) {
- emin = fabs(z__[(n0 << 2) - 5]);
+ emin = std::abs(z__[(n0 << 2) - 5]);
} else {
emin = 0.;
}
@@ -25361,7 +25149,7 @@ L100:
}
- d__1 = 0., d__2 = qmin - sqrt(qmin) * 2. * sqrt(emax);
+ d__1 = 0., d__2 = qmin - std::sqrt(qmin) * 2. * std::sqrt(emax);
dmin__ = -((d__1>d__2) ? d__1 : d__2);
nbig = (n0 - i0 + 1) * 30;
@@ -25449,7 +25237,7 @@ L170:
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -25540,9 +25328,9 @@ L40:
t = (z__[nn - 7] - z__[nn - 3] + z__[nn - 5]) * .5;
s = z__[nn - 3] * (z__[nn - 5] / t);
if (s <= t) {
- s = z__[nn - 3] * (z__[nn - 5] / (t * (sqrt(s / t + 1.) + 1.)));
+ s = z__[nn - 3] * (z__[nn - 5] / (t * ( std::sqrt(s / t + 1.) + 1.)));
} else {
- s = z__[nn - 3] * (z__[nn - 5] / (t + sqrt(t) * sqrt(t + s)));
+ s = z__[nn - 3] * (z__[nn - 5] / (t + std::sqrt(t) * std::sqrt(t + s)));
}
t = z__[nn - 7] + (s + z__[nn - 5]);
z__[nn - 3] *= z__[nn - 7] / t;
@@ -25614,7 +25402,7 @@ L70:
goto L90;
} else if (*dmin__ < 0. && dmin1 > 0. && z__[4*(*n0 - 1) - *pp] < tol *
- (*sigma + dn1) && fabs(dn) < tol * *sigma) {
+ (*sigma + dn1) && std::abs(dn) < tol * *sigma) {
z__[4*(*n0 - 1) - *pp + 2] = 0.;
*dmin__ = 0.;
@@ -25662,7 +25450,7 @@ L90:
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -25706,15 +25494,15 @@ PLUMED_BLAS_F77_FUNC(slasq4,SLASQ4)(int *i0,
nn = (*n0 << 2) + *pp;
if (*n0in == *n0) {
- if ( fabs(*dmin__ - *dn)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin__ + *dn) ||
- fabs(*dmin__ - *dn1)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin__ + *dn1)) {
+ if ( std::abs(*dmin__ - *dn)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin__ + *dn) ||
+ std::abs(*dmin__ - *dn1)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin__ + *dn1)) {
- b1 = sqrt(z__[nn - 3]) * sqrt(z__[nn - 5]);
- b2 = sqrt(z__[nn - 7]) * sqrt(z__[nn - 9]);
+ b1 = std::sqrt(z__[nn - 3]) * std::sqrt(z__[nn - 5]);
+ b2 = std::sqrt(z__[nn - 7]) * std::sqrt(z__[nn - 9]);
a2 = z__[nn - 7] + z__[nn - 5];
- if ( fabs(*dmin__ - *dn)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin__ + *dn) &&
- fabs(*dmin1 - *dn1)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin1 + *dn1)) {
+ if ( std::abs(*dmin__ - *dn)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin__ + *dn) &&
+ std::abs(*dmin1 - *dn1)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin1 + *dn1)) {
gap2 = *dmin2 - a2 - *dmin2 * .25;
if (gap2 > 0. && gap2 > b2) {
@@ -25744,7 +25532,7 @@ PLUMED_BLAS_F77_FUNC(slasq4,SLASQ4)(int *i0,
*ttype = -4;
s = *dmin__ * .25;
- if (fabs(*dmin__ - *dn)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin__ + *dn)) {
+ if (std::abs(*dmin__ - *dn)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin__ + *dn)) {
gam = *dn;
a2 = 0.;
if (z__[nn - 5] > z__[nn - 7]) {
@@ -25754,7 +25542,6 @@ PLUMED_BLAS_F77_FUNC(slasq4,SLASQ4)(int *i0,
np = nn - 9;
} else {
np = nn - (*pp << 1);
- b2 = z__[np - 2];
gam = *dn1;
if (z__[np - 4] > z__[np - 2]) {
return;
@@ -25771,7 +25558,7 @@ PLUMED_BLAS_F77_FUNC(slasq4,SLASQ4)(int *i0,
a2 += b2;
i__1 = (*i0 << 2) - 1 + *pp;
for (i4 = np; i4 >= i__1; i4 += -4) {
- if (fabs(b2)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(b2)<PLUMED_GMX_FLOAT_MIN) {
goto L20;
}
b1 = b2;
@@ -25789,10 +25576,10 @@ L20:
if (a2 < .563) {
- s = gam * (1. - sqrt(a2)) / (a2 + 1.);
+ s = gam * (1. - std::sqrt(a2)) / (a2 + 1.);
}
}
- } else if (fabs(*dmin__ - *dn2)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin__ + *dn2)) {
+ } else if (std::abs(*dmin__ - *dn2)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin__ + *dn2)) {
*ttype = -5;
s = *dmin__ * .25;
@@ -25812,7 +25599,7 @@ L20:
a2 += b2;
i__1 = (*i0 << 2) - 1 + *pp;
for (i4 = nn - 17; i4 >= i__1; i4 += -4) {
- if (fabs(b2)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(b2)<PLUMED_GMX_FLOAT_MIN) {
goto L40;
}
b1 = b2;
@@ -25830,7 +25617,7 @@ L40:
}
if (a2 < .563) {
- s = gam * (1. - sqrt(a2)) / (a2 + 1.);
+ s = gam * (1. - std::sqrt(a2)) / (a2 + 1.);
}
} else {
@@ -25847,8 +25634,8 @@ L40:
} else if (*n0in == *n0 + 1) {
- if ( fabs(*dmin1 - *dn1)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin1 + *dn1) &&
- fabs(*dmin2 - *dn2)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin2 + *dn2)) {
+ if ( std::abs(*dmin1 - *dn1)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin1 + *dn1) &&
+ std::abs(*dmin2 - *dn2)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin2 + *dn2)) {
*ttype = -7;
s = *dmin1 * .333;
@@ -25857,7 +25644,7 @@ L40:
}
b1 = z__[nn - 5] / z__[nn - 7];
b2 = b1;
- if (fabs(b2)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(b2)<PLUMED_GMX_FLOAT_MIN) {
goto L60;
}
i__1 = (*i0 << 2) - 1 + *pp;
@@ -25873,7 +25660,7 @@ L40:
}
}
L60:
- b2 = sqrt(b2 * 1.05);
+ b2 = std::sqrt(b2 * 1.05);
d__1 = b2;
a2 = *dmin1 / (d__1 * d__1 + 1.);
gap2 = *dmin2 * .5 - a2;
@@ -25888,7 +25675,7 @@ L60:
} else {
s = *dmin1 * .25;
- if (fabs(*dmin1 - *dn1)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin1 + *dn1)) {
+ if (std::abs(*dmin1 - *dn1)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin1 + *dn1)) {
s = *dmin1 * .5;
}
*ttype = -9;
@@ -25896,7 +25683,7 @@ L60:
} else if (*n0in == *n0 + 2) {
- if (fabs(*dmin2 - *dn2)<PLUMED_GMX_FLOAT_EPS*fabs(*dmin2 + *dn2) &&
+ if (std::abs(*dmin2 - *dn2)<PLUMED_GMX_FLOAT_EPS*std::abs(*dmin2 + *dn2) &&
z__[nn - 5] * 2. < z__[nn - 7]) {
*ttype = -10;
s = *dmin2 * .333;
@@ -25905,7 +25692,7 @@ L60:
}
b1 = z__[nn - 5] / z__[nn - 7];
b2 = b1;
- if (fabs(b2)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(b2)<PLUMED_GMX_FLOAT_MIN) {
goto L80;
}
i__1 = (*i0 << 2) - 1 + *pp;
@@ -25920,10 +25707,10 @@ L60:
}
}
L80:
- b2 = sqrt(b2 * 1.05);
+ b2 = std::sqrt(b2 * 1.05);
d__1 = b2;
a2 = *dmin2 / (d__1 * d__1 + 1.);
- gap2 = z__[nn - 7] + z__[nn - 9] - sqrt(z__[nn - 11]) * sqrt(z__[
+ gap2 = z__[nn - 7] + z__[nn - 9] - std::sqrt(z__[nn - 11]) * std::sqrt(z__[
nn - 9]) - a2;
if (gap2 > 0. && gap2 > b2 * a2) {
d__1 = s, d__2 = a2 * (1. - a2 * 1.01 * (b2 / gap2) * b2);
@@ -25950,7 +25737,7 @@ L80:
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "blas/blas.h"
@@ -26110,7 +25897,7 @@ PLUMED_BLAS_F77_FUNC(slasq5,SLASQ5)(int *i0,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -26156,7 +25943,7 @@ PLUMED_BLAS_F77_FUNC(slasq6,SLASQ6)(int *i0,
i__1 = 4*(*n0 - 3);
for (j4 = *i0*4; j4 <= i__1; j4 += 4) {
z__[j4 - 2] = d__ + z__[j4 - 1];
- if (fabs(z__[j4 - 2])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(z__[j4 - 2])<PLUMED_GMX_FLOAT_MIN) {
z__[j4] = 0.;
d__ = z__[j4 + 1];
*dmin__ = d__;
@@ -26180,7 +25967,7 @@ PLUMED_BLAS_F77_FUNC(slasq6,SLASQ6)(int *i0,
i__1 = 4*(*n0 - 3);
for (j4 = *i0 << 2; j4 <= i__1; j4 += 4) {
z__[j4 - 3] = d__ + z__[j4];
- if (fabs(z__[j4 - 3])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(z__[j4 - 3])<PLUMED_GMX_FLOAT_MIN) {
z__[j4 - 1] = 0.;
d__ = z__[j4 + 2];
*dmin__ = d__;
@@ -26206,7 +25993,7 @@ PLUMED_BLAS_F77_FUNC(slasq6,SLASQ6)(int *i0,
j4 = 4*(*n0 - 2) - *pp;
j4p2 = j4 + (*pp << 1) - 1;
z__[j4 - 2] = *dnm2 + z__[j4p2];
- if (fabs(z__[j4 - 2])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(z__[j4 - 2])<PLUMED_GMX_FLOAT_MIN) {
z__[j4] = 0.;
*dnm1 = z__[j4p2 + 2];
*dmin__ = *dnm1;
@@ -26227,7 +26014,7 @@ PLUMED_BLAS_F77_FUNC(slasq6,SLASQ6)(int *i0,
j4 += 4;
j4p2 = j4 + (*pp << 1) - 1;
z__[j4 - 2] = *dnm1 + z__[j4p2];
- if (fabs(z__[j4 - 2])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(z__[j4 - 2])<PLUMED_GMX_FLOAT_MIN) {
z__[j4] = 0.;
*dn = z__[j4p2 + 2];
*dmin__ = *dn;
@@ -26252,7 +26039,7 @@ PLUMED_BLAS_F77_FUNC(slasq6,SLASQ6)(int *i0,
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -26276,7 +26063,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
int a_dim1, a_offset, i__1, i__2;
/* Local variables */
- int i__, j, info;
+ int i__, j;
float temp;
float ctemp, stemp;
@@ -26287,7 +26074,6 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
a -= a_offset;
/* Function Body */
- info = 0;
if (*m == 0 || *n == 0) {
return;
@@ -26300,7 +26086,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = 1; j <= i__1; ++j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__2 = *n;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[j + 1 + i__ * a_dim1];
@@ -26315,7 +26101,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = *m - 1; j >= 1; --j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[j + 1 + i__ * a_dim1];
@@ -26333,7 +26119,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = 2; j <= i__1; ++j) {
ctemp = c__[j - 1];
stemp = s[j - 1];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__2 = *n;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[j + i__ * a_dim1];
@@ -26348,7 +26134,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = *m; j >= 2; --j) {
ctemp = c__[j - 1];
stemp = s[j - 1];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[j + i__ * a_dim1];
@@ -26366,7 +26152,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = 1; j <= i__1; ++j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__2 = *n;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[j + i__ * a_dim1];
@@ -26381,7 +26167,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = *m - 1; j >= 1; --j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[j + i__ * a_dim1];
@@ -26402,7 +26188,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = 1; j <= i__1; ++j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[i__ + (j + 1) * a_dim1];
@@ -26417,7 +26203,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = *n - 1; j >= 1; --j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__1 = *m;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[i__ + (j + 1) * a_dim1];
@@ -26435,7 +26221,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = 2; j <= i__1; ++j) {
ctemp = c__[j - 1];
stemp = s[j - 1];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[i__ + j * a_dim1];
@@ -26450,7 +26236,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = *n; j >= 2; --j) {
ctemp = c__[j - 1];
stemp = s[j - 1];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__1 = *m;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[i__ + j * a_dim1];
@@ -26468,7 +26254,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = 1; j <= i__1; ++j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__2 = *m;
for (i__ = 1; i__ <= i__2; ++i__) {
temp = a[i__ + j * a_dim1];
@@ -26483,7 +26269,7 @@ PLUMED_BLAS_F77_FUNC(slasr,SLASR)(const char *side,
for (j = *n - 1; j >= 1; --j) {
ctemp = c__[j];
stemp = s[j];
- if (fabs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || fabs(stemp)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(ctemp-1.0)>PLUMED_GMX_FLOAT_EPS || std::abs(stemp)>PLUMED_GMX_FLOAT_MIN) {
i__1 = *m;
for (i__ = 1; i__ <= i__1; ++i__) {
temp = a[i__ + j * a_dim1];
@@ -26544,7 +26330,6 @@ PLUMED_BLAS_F77_FUNC(slasrt,SLASRT)(const char *id,
*info = -2;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
if (*n <= 1) {
@@ -26745,7 +26530,6 @@ void PLUMED_BLAS_F77_FUNC(slasrt2,SLASRT2)(const char *id,
*info = -2;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -26914,7 +26698,7 @@ L110:
}
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "lapack.h"
@@ -26934,8 +26718,8 @@ PLUMED_BLAS_F77_FUNC(slassq,SLASSQ)(int *n,
if(*n>0) {
for(ix=0;ix<=(*n-1)*(*incx);ix+=*incx) {
- if(fabs(x[ix])>PLUMED_GMX_FLOAT_MIN) {
- absxi = fabs(x[ix]);
+ if(std::abs(x[ix])>PLUMED_GMX_FLOAT_MIN) {
+ absxi = std::abs(x[ix]);
if(*scale<absxi) {
t = *scale/absxi;
t = t*t;
@@ -26952,7 +26736,7 @@ PLUMED_BLAS_F77_FUNC(slassq,SLASSQ)(int *n,
}
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -26984,9 +26768,9 @@ PLUMED_BLAS_F77_FUNC(slasv2,SLASV2)(float *f,
int gasmal;
ft = *f;
- fa = fabs(ft);
+ fa = std::abs(ft);
ht = *h__;
- ha = fabs(*h__);
+ ha = std::abs(*h__);
pmax = 1;
swap = ha > fa;
@@ -27001,8 +26785,8 @@ PLUMED_BLAS_F77_FUNC(slasv2,SLASV2)(float *f,
}
gt = *g;
- ga = fabs(gt);
- if (fabs(ga)<PLUMED_GMX_FLOAT_MIN) {
+ ga = std::abs(gt);
+ if (std::abs(ga)<PLUMED_GMX_FLOAT_MIN) {
*ssmin = ha;
*ssmax = fa;
@@ -27032,7 +26816,7 @@ PLUMED_BLAS_F77_FUNC(slasv2,SLASV2)(float *f,
if (gasmal) {
d__ = fa - ha;
- if ( fabs( fa - d__ )<PLUMED_GMX_FLOAT_EPS*fabs( fa + d__ )) {
+ if ( std::abs( fa - d__ )<PLUMED_GMX_FLOAT_EPS*std::abs( fa + d__ )) {
l = 1.;
} else {
l = d__ / fa;
@@ -27043,28 +26827,28 @@ PLUMED_BLAS_F77_FUNC(slasv2,SLASV2)(float *f,
mm = m * m;
tt = t * t;
- s = sqrt(tt + mm);
+ s = std::sqrt(tt + mm);
- if ( fabs(l)<PLUMED_GMX_FLOAT_MIN) {
- r__ = fabs(m);
+ if ( std::abs(l)<PLUMED_GMX_FLOAT_MIN) {
+ r__ = std::abs(m);
} else {
- r__ = sqrt(l * l + mm);
+ r__ = std::sqrt(l * l + mm);
}
a = (s + r__) * .5;
*ssmin = ha / a;
*ssmax = fa * a;
- if ( fabs(mm)<PLUMED_GMX_FLOAT_MIN) {
+ if ( std::abs(mm)<PLUMED_GMX_FLOAT_MIN) {
- if (fabs(l)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(l)<PLUMED_GMX_FLOAT_MIN) {
t = ( (ft>0) ? 2.0 : -2.0) * ( (gt>0) ? 1.0 : -1.0);
} else {
- t = gt / ( (ft>0) ? d__ : d__) + m / t;
+ t = gt / ( (ft>0) ? d__ : -d__) + m / t;
}
} else {
t = (m / (s + t) + m / (r__ + l)) * (a + 1.);
}
- l = sqrt(t * t + 4.);
+ l = std::sqrt(t * t + 4.);
crt = 2. / l;
srt = t / l;
clt = (crt + srt * m) / a;
@@ -27172,7 +26956,7 @@ PLUMED_BLAS_F77_FUNC(slaswp,SLASWP)(int *n,
}
}
}
-#include <ctype.h>
+#include <cctype>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -27196,7 +26980,7 @@ PLUMED_BLAS_F77_FUNC(slatrd,SLATRD)(const char * uplo,
int i,iw;
int ti1,ti2,ti3;
float one,zero,minusone,alpha;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
one=1.0;
minusone=-1.0;
@@ -27336,7 +27120,7 @@ PLUMED_BLAS_F77_FUNC(slatrd,SLATRD)(const char * uplo,
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
@@ -27908,7 +27692,6 @@ PLUMED_BLAS_F77_FUNC(sorm2l,SORM2L)(const char *side,
nq = *n;
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -27975,7 +27758,7 @@ PLUMED_BLAS_F77_FUNC(sorm2r,SORM2R)(const char *side,
{
int a_dim1, a_offset, c_dim1, c_offset, i__1, i__2;
- int i__, i1, i2, i3, ic, jc, mi, ni, nq;
+ int i__, i1, i2, i3, ic, jc, mi, ni;
float aii;
int left;
int notran;
@@ -27995,12 +27778,6 @@ PLUMED_BLAS_F77_FUNC(sorm2r,SORM2R)(const char *side,
ic = jc = 0;
- if (left) {
- nq = *m;
- } else {
- nq = *n;
- }
-
if (*m <= 0 || *n <= 0 || *k <= 0) {
return;
}
@@ -28183,7 +27960,7 @@ PLUMED_BLAS_F77_FUNC(sormbr,SORMBR)(const char *vect,
}
}
-#include <ctype.h>
+#include <cctype>
#include "real.h"
#include "lapack.h"
@@ -28205,8 +27982,8 @@ PLUMED_BLAS_F77_FUNC(sorml2,SORML2)(const char *side,
float *work,
int *info)
{
- const char xside=toupper(*side);
- const char xtrans=toupper(*trans);
+ const char xside=std::toupper(*side);
+ const char xtrans=std::toupper(*trans);
int i,i1,i2,i3,ni,mi,ic,jc;
float aii;
@@ -28320,7 +28097,6 @@ PLUMED_BLAS_F77_FUNC(sormlq,SORMLQ)(const char *side,
work[1] = (float) lwkopt;
if (*info != 0) {
- i__1 = -(*info);
return;
} else if (lquery) {
return;
@@ -28339,8 +28115,6 @@ PLUMED_BLAS_F77_FUNC(sormlq,SORMLQ)(const char *side,
nb = *lwork / ldwork;
nbmin = DORMLQ_MINBLOCKSIZE;
}
- } else {
- iws = nw;
}
if (nb < nbmin || nb >= *k) {
@@ -28458,8 +28232,7 @@ PLUMED_BLAS_F77_FUNC(sormql,SORMQL)(const char *side, const char *trans, int *m,
work[1] = (float) lwkopt;
if (*info != 0) {
- i__1 = -(*info);
- return;
+ return;
} else if (lquery) {
return;
}
@@ -28477,8 +28250,6 @@ PLUMED_BLAS_F77_FUNC(sormql,SORMQL)(const char *side, const char *trans, int *m,
nb = *lwork / ldwork;
nbmin = DORMQL_MINBLOCKSIZE;
}
- } else {
- iws = nw;
}
if (nb < nbmin || nb >= *k) {
@@ -28595,7 +28366,6 @@ PLUMED_BLAS_F77_FUNC(sormqr,SORMQR)(const char *side,
work[1] = (float) lwkopt;
if (*info != 0) {
- i__1 = -(*info);
return;
} else if (lquery) {
return;
@@ -28614,8 +28384,6 @@ PLUMED_BLAS_F77_FUNC(sormqr,SORMQR)(const char *side,
nb = *lwork / ldwork;
nbmin = DORMQR_MINBLOCKSIZE;
}
- } else {
- iws = nw;
}
if (nb < nbmin || nb >= *k) {
@@ -28778,7 +28546,7 @@ PLUMED_BLAS_F77_FUNC(sormtr,SORMTR)(const char *side,
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -28886,7 +28654,6 @@ PLUMED_BLAS_F77_FUNC(sstebz,SSTEBZ)(const char *range,
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -28931,7 +28698,7 @@ PLUMED_BLAS_F77_FUNC(sstebz,SSTEBZ)(const char *range,
d__1 = e[j - 1];
tmp1 = d__1 * d__1;
d__2 = ulp;
- if (fabs(d__[j] * d__[j - 1]) * (d__2 * d__2) + safemn
+ if (std::abs(d__[j] * d__[j - 1]) * (d__2 * d__2) + safemn
> tmp1) {
isplit[*nsplit] = j - 1;
++(*nsplit);
@@ -28952,7 +28719,7 @@ PLUMED_BLAS_F77_FUNC(sstebz,SSTEBZ)(const char *range,
i__1 = *n - 1;
for (j = 1; j <= i__1; ++j) {
- tmp2 = sqrt(work[j]);
+ tmp2 = std::sqrt(work[j]);
d__1 = gu, d__2 = d__[j] + tmp1 + tmp2;
gu = (d__1>d__2) ? d__1 : d__2;
d__1 = gl, d__2 = d__[j] - tmp1 - tmp2;
@@ -28964,13 +28731,13 @@ PLUMED_BLAS_F77_FUNC(sstebz,SSTEBZ)(const char *range,
gu = (d__1>d__2) ? d__1 : d__2;
d__1 = gl, d__2 = d__[*n] - tmp1;
gl = (d__1<d__2) ? d__1 : d__2;
- d__1 = fabs(gl);
- d__2 = fabs(gu);
+ d__1 = std::abs(gl);
+ d__2 = std::abs(gu);
tnorm = (d__1>d__2) ? d__1 : d__2;
gl = gl - tnorm * 2. * ulp * *n - pivmin * 4.;
gu = gu + tnorm * 2. * ulp * *n + pivmin * 2.;
- itmax = (int) ((log(tnorm + pivmin) - log(pivmin)) / log(2.)) + 2;
+ itmax = (int) ((std::log(tnorm + pivmin) - std::log(pivmin)) / std::log(2.)) + 2;
if (*abstol <= 0.) {
atoli = ulp * tnorm;
} else {
@@ -29020,14 +28787,14 @@ PLUMED_BLAS_F77_FUNC(sstebz,SSTEBZ)(const char *range,
/* avoid warnings for high gcc optimization */
wlu = wul = 1.0;
- d__3 = fabs(d__[1]) + fabs(e[1]);
- d__4 = fabs(d__[*n]) + fabs(e[*n - 1]);
+ d__3 = std::abs(d__[1]) + std::abs(e[1]);
+ d__4 = std::abs(d__[*n]) + std::abs(e[*n - 1]);
tnorm = (d__3>d__4) ? d__3 : d__4;
i__1 = *n - 1;
for (j = 2; j <= i__1; ++j) {
d__4 = tnorm;
- d__5 = fabs(d__[j]) + fabs(e[j - 1]) + fabs(e[j]);
+ d__5 = std::abs(d__[j]) + std::abs(e[j - 1]) + std::abs(e[j]);
tnorm = (d__4>d__5) ? d__4 : d__5;
}
@@ -29080,7 +28847,7 @@ PLUMED_BLAS_F77_FUNC(sstebz,SSTEBZ)(const char *range,
i__2 = iend - 1;
for (j = ibegin; j <= i__2; ++j) {
- tmp2 = fabs(e[j]);
+ tmp2 = std::abs(e[j]);
d__1 = gu, d__2 = d__[j] + tmp1 + tmp2;
gu = (d__1>d__2) ? d__1 : d__2;
d__1 = gl, d__2 = d__[j] - tmp1 - tmp2;
@@ -29092,15 +28859,15 @@ PLUMED_BLAS_F77_FUNC(sstebz,SSTEBZ)(const char *range,
gu = (d__1>d__2) ? d__1 : d__2;
d__1 = gl, d__2 = d__[iend] - tmp1;
gl = (d__1<d__2) ? d__1 : d__2;
- d__1 = fabs(gl);
- d__2 = fabs(gu);
+ d__1 = std::abs(gl);
+ d__2 = std::abs(gu);
bnorm = (d__1>d__2) ? d__1 : d__2;
gl = gl - bnorm * 2. * ulp * in - pivmin * 2.;
gu = gu + bnorm * 2. * ulp * in + pivmin * 2.;
if (*abstol <= 0.) {
- d__1 = fabs(gl);
- d__2 = fabs(gu);
+ d__1 = std::abs(gl);
+ d__2 = std::abs(gu);
atoli = ulp * ((d__1>d__2) ? d__1 : d__2);
} else {
atoli = *abstol;
@@ -29263,7 +29030,7 @@ PLUMED_BLAS_F77_FUNC(sstebz,SSTEBZ)(const char *range,
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -29397,8 +29164,8 @@ PLUMED_BLAS_F77_FUNC(sstegr,SSTEGR)(const char *jobz,
eps = PLUMED_GMX_FLOAT_EPS;
smlnum = safmin / eps;
bignum = 1. / smlnum;
- rmin = sqrt(smlnum);
- d__1 = sqrt(bignum), d__2 = 1. / sqrt(sqrt(safmin));
+ rmin = std::sqrt(smlnum);
+ d__1 = std::sqrt(bignum), d__2 = 1. / std::sqrt(sqrt(safmin));
rmax = (d__1<d__2) ? d__1 : d__2;
scale = 1.;
tnrm = PLUMED_BLAS_F77_FUNC(slanst,SLANST)("M", n, &d__[1], &e[1]);
@@ -29407,7 +29174,7 @@ PLUMED_BLAS_F77_FUNC(sstegr,SSTEGR)(const char *jobz,
} else if (tnrm > rmax) {
scale = rmax / tnrm;
}
- if ( fabs(scale-1.0)>PLUMED_GMX_FLOAT_EPS) {
+ if ( std::abs(scale-1.0)>PLUMED_GMX_FLOAT_EPS) {
PLUMED_BLAS_F77_FUNC(sscal,SSCAL)(n, &scale, &d__[1], &c__1);
i__1 = *n - 1;
PLUMED_BLAS_F77_FUNC(sscal,SSCAL)(&i__1, &scale, &e[1], &c__1);
@@ -29449,7 +29216,7 @@ PLUMED_BLAS_F77_FUNC(sstegr,SSTEGR)(const char *jobz,
w[j] += e[iwork[iinspl + itmp - 1]];
}
- if (fabs(scale-1.0)>PLUMED_GMX_FLOAT_EPS) {
+ if (std::abs(scale-1.0)>PLUMED_GMX_FLOAT_EPS) {
d__1 = 1. / scale;
PLUMED_BLAS_F77_FUNC(sscal,SSCAL)(m, &d__1, &w[1], &c__1);
}
@@ -29489,7 +29256,7 @@ PLUMED_BLAS_F77_FUNC(sstegr,SSTEGR)(const char *jobz,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -29576,7 +29343,6 @@ PLUMED_BLAS_F77_FUNC(sstein,SSTEIN)(int *n,
}
if (*info != 0) {
- i__1 = -(*info);
return;
}
@@ -29615,19 +29381,19 @@ PLUMED_BLAS_F77_FUNC(sstein,SSTEIN)(int *n,
}
gpind = b1;
- onenrm = fabs(d__[b1]) + fabs(e[b1]);
+ onenrm = std::abs(d__[b1]) + std::abs(e[b1]);
d__3 = onenrm;
- d__4 = fabs(d__[bn]) + fabs(e[bn - 1]);
+ d__4 = std::abs(d__[bn]) + std::abs(e[bn - 1]);
onenrm = (d__3>d__4) ? d__3 : d__4;
i__2 = bn - 1;
for (i__ = b1 + 1; i__ <= i__2; ++i__) {
d__4 = onenrm;
- d__5 = fabs(d__[i__]) + fabs(e[i__ - 1]) + fabs(e[i__]);
+ d__5 = std::abs(d__[i__]) + std::abs(e[i__ - 1]) + std::abs(e[i__]);
onenrm = (d__4>d__5) ? d__4 : d__5;
}
ortol = onenrm * .001;
- dtpcrt = sqrt(.1 / blksiz);
+ dtpcrt = std::sqrt(.1 / blksiz);
jblk = 0;
i__2 = *m;
@@ -29645,7 +29411,7 @@ PLUMED_BLAS_F77_FUNC(sstein,SSTEIN)(int *n,
}
if (jblk > 1) {
- eps1 = fabs(eps * xj);
+ eps1 = std::abs(eps * xj);
pertol = eps1 * 10.;
sep = xj - xjm;
if (sep < pertol) {
@@ -29675,7 +29441,7 @@ L70:
}
d__2 = eps;
- d__3 = fabs(work[indrv4 + blksiz]);
+ d__3 = std::abs(work[indrv4 + blksiz]);
scl = blksiz * onenrm * ((d__2>d__3) ? d__2 : d__3) / PLUMED_BLAS_F77_FUNC(sasum,SASUM)(&blksiz, &work[
indrv1 + 1], &c__1);
PLUMED_BLAS_F77_FUNC(sscal,SSCAL)(&blksiz, &scl, &work[indrv1 + 1], &c__1);
@@ -29687,7 +29453,7 @@ L70:
if (jblk == 1) {
goto L90;
}
- if (fabs(xj - xjm) > ortol) {
+ if (std::abs(xj - xjm) > ortol) {
gpind = j;
}
if (gpind != j) {
@@ -29702,7 +29468,7 @@ L70:
L90:
jmax = PLUMED_BLAS_F77_FUNC(isamax,ISAMAX)(&blksiz, &work[indrv1 + 1], &c__1);
- nrm = fabs(work[indrv1 + jmax]);
+ nrm = std::abs(work[indrv1 + jmax]);
if (nrm < dtpcrt) {
goto L70;
@@ -29746,7 +29512,7 @@ L120:
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
#include "blas/blas.h"
@@ -29842,8 +29608,8 @@ PLUMED_BLAS_F77_FUNC(ssteqr,SSTEQR)(const char * compz,
safmin = minval*(1.0+PLUMED_GMX_FLOAT_EPS);
safmax = 1. / safmin;
- ssfmax = sqrt(safmax) / 3.;
- ssfmin = sqrt(safmin) / eps2;
+ ssfmax = std::sqrt(safmax) / 3.;
+ ssfmin = std::sqrt(safmin) / eps2;
if (icompz == 2) {
PLUMED_BLAS_F77_FUNC(slaset,SLASET)("Full", n, n, &c_b9, &c_b10, &z__[z_offset], ldz);
@@ -29865,11 +29631,11 @@ L10:
if (l1 <= nm1) {
i__1 = nm1;
for (m = l1; m <= i__1; ++m) {
- tst = fabs(e[m]);
- if (fabs(tst)<PLUMED_GMX_FLOAT_MIN) {
+ tst = std::abs(e[m]);
+ if (std::abs(tst)<PLUMED_GMX_FLOAT_MIN) {
goto L30;
}
- if (tst <= sqrt(fabs(d__[m])) * sqrt(fabs(d__[m + 1])) * eps) {
+ if (tst <= std::sqrt(std::abs(d__[m])) * std::sqrt(std::abs(d__[m + 1])) * eps) {
e[m] = 0.;
goto L30;
}
@@ -29890,7 +29656,7 @@ L30:
i__1 = lend - l + 1;
anorm = PLUMED_BLAS_F77_FUNC(slanst,SLANST)("I", &i__1, &d__[l], &e[l]);
iscale = 0;
- if (fabs(anorm)<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(anorm)<PLUMED_GMX_FLOAT_MIN) {
goto L10;
}
if (anorm > ssfmax) {
@@ -29911,7 +29677,7 @@ L30:
info);
}
- if (fabs(d__[lend]) < fabs(d__[l])) {
+ if (std::abs(d__[lend]) < std::abs(d__[l])) {
lend = lsv;
l = lendsv;
}
@@ -29923,9 +29689,9 @@ L40:
lendm1 = lend - 1;
i__1 = lendm1;
for (m = l; m <= i__1; ++m) {
- d__2 = fabs(e[m]);
+ d__2 = std::abs(e[m]);
tst = d__2 * d__2;
- if (tst <= eps2 * fabs(d__[m]) * fabs(d__[m+ 1]) + safmin) {
+ if (tst <= eps2 * std::abs(d__[m]) * std::abs(d__[m+ 1]) + safmin) {
goto L60;
}
}
@@ -30022,9 +29788,9 @@ L90:
lendp1 = lend + 1;
i__1 = lendp1;
for (m = l; m >= i__1; --m) {
- d__2 = fabs(e[m - 1]);
+ d__2 = std::abs(e[m - 1]);
tst = d__2 * d__2;
- if (tst <= eps2 * fabs(d__[m]) * fabs(d__[m- 1]) + safmin) {
+ if (tst <= eps2 * std::abs(d__[m]) * std::abs(d__[m- 1]) + safmin) {
goto L110;
}
}
@@ -30138,7 +29904,7 @@ L140:
}
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(e[i__])>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(e[i__])>PLUMED_GMX_FLOAT_MIN) {
++(*info);
}
}
@@ -30179,7 +29945,7 @@ L190:
}
}
-#include <math.h>
+#include <cmath>
#include "lapack.h"
#include "lapack_limits.h"
@@ -30237,8 +30003,8 @@ PLUMED_BLAS_F77_FUNC(ssterf,SSTERF)(int *n,
d__1 = eps;
eps2 = d__1 * d__1;
safmax = 1. / safmin;
- ssfmax = sqrt(safmax) / 3.;
- ssfmin = sqrt(safmin) / eps2;
+ ssfmax = std::sqrt(safmax) / 3.;
+ ssfmin = std::sqrt(safmin) / eps2;
nmaxit = *n * 30;
sigma = 0.;
@@ -30256,8 +30022,8 @@ L10:
}
i__1 = *n - 1;
for (m = l1; m <= i__1; ++m) {
- if (fabs(e[m]) <= sqrt(fabs(d__[m])) *
- sqrt(fabs(d__[m + 1])) * eps) {
+ if (std::abs(e[m]) <= std::sqrt(std::abs(d__[m])) *
+ std::sqrt(std::abs(d__[m + 1])) * eps) {
e[m] = 0.;
goto L30;
}
@@ -30301,7 +30067,7 @@ L30:
e[i__] = d__1 * d__1;
}
- if (fabs(d__[lend]) < fabs(d__[l])) {
+ if (std::abs(d__[lend]) < std::abs(d__[l])) {
lend = lsv;
l = lendsv;
}
@@ -30312,7 +30078,7 @@ L50:
if (l != lend) {
i__1 = lend - 1;
for (m = l; m <= i__1; ++m) {
- if (fabs(e[m]) <= eps2 * fabs(d__[m] * d__[m + 1])) {
+ if (std::abs(e[m]) <= eps2 * std::abs(d__[m] * d__[m + 1])) {
goto L70;
}
}
@@ -30328,7 +30094,7 @@ L70:
goto L90;
}
if (m == l + 1) {
- rte = sqrt(e[l]);
+ rte = std::sqrt(e[l]);
PLUMED_BLAS_F77_FUNC(slae2,SLAE2)(&d__[l], &rte, &d__[l + 1], &rt1, &rt2);
d__[l] = rt1;
d__[l + 1] = rt2;
@@ -30345,7 +30111,7 @@ L70:
}
++jtot;
- rte = sqrt(e[l]);
+ rte = std::sqrt(e[l]);
sigma = (d__[l + 1] - p) / (rte * 2.);
r__ = PLUMED_BLAS_F77_FUNC(slapy2,SLAPY2)(&sigma, &c_b32);
sigma = p - rte / (sigma + ( (sigma>0) ? r__ : -r__));
@@ -30369,7 +30135,7 @@ L70:
alpha = d__[i__];
gamma = c__ * (alpha - sigma) - s * oldgam;
d__[i__ + 1] = oldgam + (alpha - gamma);
- if (fabs(c__)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(c__)>PLUMED_GMX_FLOAT_MIN) {
p = gamma * gamma / c__;
} else {
p = oldc * bb;
@@ -30394,7 +30160,7 @@ L90:
L100:
i__1 = lend + 1;
for (m = l; m >= i__1; --m) {
- if (fabs(e[m - 1]) <= eps2 * fabs(d__[m] * d__[m - 1])) {
+ if (std::abs(e[m - 1]) <= eps2 * std::abs(d__[m] * d__[m - 1])) {
goto L120;
}
}
@@ -30410,7 +30176,7 @@ L120:
}
if (m == l - 1) {
- rte = sqrt(e[l - 1]);
+ rte = std::sqrt(e[l - 1]);
PLUMED_BLAS_F77_FUNC(slae2,SLAE2)(&d__[l], &rte, &d__[l - 1], &rt1, &rt2);
d__[l] = rt1;
d__[l - 1] = rt2;
@@ -30427,7 +30193,7 @@ L120:
}
++jtot;
- rte = sqrt(e[l - 1]);
+ rte = std::sqrt(e[l - 1]);
sigma = (d__[l - 1] - p) / (rte * 2.);
r__ = PLUMED_BLAS_F77_FUNC(slapy2,SLAPY2)(&sigma, &c_b32);
sigma = p - rte / (sigma + ( (sigma>0) ? r__ : -r__));
@@ -30451,7 +30217,7 @@ L120:
alpha = d__[i__ + 1];
gamma = c__ * (alpha - sigma) - s * oldgam;
d__[i__] = oldgam + (alpha - gamma);
- if (fabs(c__)>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(c__)>PLUMED_GMX_FLOAT_MIN) {
p = gamma * gamma / c__;
} else {
p = oldc * bb;
@@ -30490,7 +30256,7 @@ L150:
}
i__1 = *n - 1;
for (i__ = 1; i__ <= i__1; ++i__) {
- if (fabs(e[i__])>PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(e[i__])>PLUMED_GMX_FLOAT_MIN) {
++(*info);
}
}
@@ -30549,7 +30315,7 @@ PLUMED_BLAS_F77_FUNC(sstevr,SSTEVR)(const char *jobz,
}
}
-#include <math.h>
+#include <cmath>
#include "real.h"
@@ -30575,7 +30341,7 @@ PLUMED_BLAS_F77_FUNC(ssyevr,SSYEVR)(const char *jobz, const char *range, const c
/* Local variables */
int c__1 = 1;
int i__, j, nb, jj;
- float eps, vll, vuu, tmp1;
+ float eps, tmp1;
int indd, inde;
float anrm;
int imax;
@@ -30587,10 +30353,10 @@ PLUMED_BLAS_F77_FUNC(ssyevr,SSYEVR)(const char *jobz, const char *range, const c
int lwmin;
int lower, wantz;
int alleig, indeig;
- int iscale, ieeeok, indibl, indifl;
+ int iscale, indibl, indifl;
int valeig;
float safmin,minval;
- float abstll, bignum;
+ float bignum;
int indtau;
int indwkn;
int liwmin;
@@ -30598,10 +30364,6 @@ PLUMED_BLAS_F77_FUNC(ssyevr,SSYEVR)(const char *jobz, const char *range, const c
float smlnum;
int lwkopt;
int lquery;
- float posinf,neginf,negzro,newzro;
- float fzero = 0.0;
- float fone = 1.0;
-
/* Parameter adjustments */
a_dim1 = *lda;
@@ -30615,33 +30377,6 @@ PLUMED_BLAS_F77_FUNC(ssyevr,SSYEVR)(const char *jobz, const char *range, const c
--work;
--iwork;
- /* Check for IEEE-compliant FP */
- ieeeok = 1;
- posinf = fone/fzero;
- if(posinf<=1.0)
- ieeeok = 0;
- neginf = -fone/fzero;
- if(neginf>=0.0)
- ieeeok = 0;
- negzro = fone/(neginf+fone);
- if(negzro!=0)
- ieeeok = 0;
- neginf = fone/negzro;
- if(neginf>=0)
- ieeeok = 0;
- newzro = negzro + fzero;
- if(newzro!=fzero)
- ieeeok = 0;
- posinf = fone /newzro;
- if(posinf<=fone)
- ieeeok = 0;
- neginf = neginf*posinf;
- if(neginf>=fzero)
- ieeeok = 0;
- posinf = posinf*posinf;
- if(posinf<=1.0)
- ieeeok = 0;
-
lower = (*uplo=='L' || *uplo=='l');
wantz = (*jobz=='V' || *jobz=='v');
alleig = (*range=='A' || *range=='a');
@@ -30739,15 +30474,12 @@ PLUMED_BLAS_F77_FUNC(ssyevr,SSYEVR)(const char *jobz, const char *range, const c
smlnum = safmin / eps;
bignum = 1. / smlnum;
- rmin = sqrt(smlnum);
+ rmin = std::sqrt(smlnum);
- d__1 = sqrt(bignum), d__2 = 1. / sqrt(sqrt(safmin));
+ d__1 = std::sqrt(bignum), d__2 = 1. / std::sqrt(sqrt(safmin));
rmax = (d__1<d__2) ? d__1 : d__2;
iscale = 0;
- abstll = *abstol;
- vll = *vl;
- vuu = *vu;
anrm = PLUMED_BLAS_F77_FUNC(slansy,SLANSY)("M", uplo, n, &a[a_offset], lda, &work[1]);
if (anrm > 0. && anrm < rmin) {
iscale = 1;
@@ -30770,13 +30502,6 @@ PLUMED_BLAS_F77_FUNC(ssyevr,SSYEVR)(const char *jobz, const char *range, const c
}
}
- if (*abstol > 0.) {
- abstll = *abstol * sigma;
- }
- if (valeig) {
- vll = *vl * sigma;
- vuu = *vu * sigma;
- }
}
indtau = 1;
@@ -30850,8 +30575,8 @@ PLUMED_BLAS_F77_FUNC(ssyevr,SSYEVR)(const char *jobz, const char *range, const c
}
}
}
-#include <ctype.h>
-#include <math.h>
+#include <cctype>
+#include <cmath>
#include "real.h"
@@ -30875,7 +30600,7 @@ PLUMED_BLAS_F77_FUNC(ssytd2,SSYTD2)(const char * uplo,
float minusone,zero;
float taui,alpha,tmp;
int ti1,ti2,ti3,i;
- const char ch=toupper(*uplo);
+ const char ch=std::toupper(*uplo);
zero = 0.0;
minusone = -1.0;
@@ -30889,7 +30614,7 @@ PLUMED_BLAS_F77_FUNC(ssytd2,SSYTD2)(const char * uplo,
ti1 = 1;
PLUMED_BLAS_F77_FUNC(slarfg,SLARFG)(&i,&(a[i*(*lda)+(i-1)]),&(a[i*(*lda)+0]),&ti1,&taui);
e[i-1] = a[i*(*lda) + (i-1)];
- if(fabs(taui)>PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(taui)>PLUMED_GMX_FLOAT_MIN) {
a[i*(*lda)+(i-1)] = 1.0;
ti1 = 1;
@@ -30923,7 +30648,7 @@ PLUMED_BLAS_F77_FUNC(ssytd2,SSYTD2)(const char * uplo,
e[i-1] = a[(i-1)*(*lda) + (i)];
- if(fabs(taui)>PLUMED_GMX_FLOAT_MIN) {
+ if(std::abs(taui)>PLUMED_GMX_FLOAT_MIN) {
a[(i-1)*(*lda)+(i)] = 1.0;
ti1 = *n - i;
@@ -31020,7 +30745,6 @@ PLUMED_BLAS_F77_FUNC(ssytrd,SSYTRD)(const char *uplo, int *n, float *a, int *
}
nx = *n;
- iws = 1;
if (nb > 1 && nb < *n) {
nx = DSYTRD_CROSSOVER;
@@ -31187,7 +30911,7 @@ PLUMED_BLAS_F77_FUNC(strti2,STRTI2)(const char *uplo,
}
}
}
-#include <math.h>
+#include <cmath>
#include "blas/blas.h"
#include "lapack.h"
#include "lapack_limits.h"
@@ -31234,7 +30958,7 @@ PLUMED_BLAS_F77_FUNC(strtri,STRTRI)(const char *uplo,
if (nounit) {
i__1 = *n;
for (*info = 1; *info <= i__1; ++(*info)) {
- if (fabs(a[*info + *info * a_dim1])<PLUMED_GMX_FLOAT_MIN) {
+ if (std::abs(a[*info + *info * a_dim1])<PLUMED_GMX_FLOAT_MIN) {
return;
}
}