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update linalg for ML-QUIP

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Axel Kohlmeyer
2024-11-09 04:04:52 -05:00
parent 324e795237
commit a1a2a54f72
69 changed files with 15699 additions and 0 deletions
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199
lib/linalg/dsyconv.cpp Normal file
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@ -0,0 +1,199 @@
#ifdef __cplusplus
extern "C" {
#endif
#include "lmp_f2c.h"
int dsyconv_(char *uplo, char *way, integer *n, doublereal *a, integer *lda, integer *ipiv,
doublereal *e, integer *info, ftnlen uplo_len, ftnlen way_len)
{
integer a_dim1, a_offset, i__1;
integer i__, j, ip;
doublereal temp;
extern logical lsame_(char *, char *, ftnlen, ftnlen);
logical upper;
extern int xerbla_(char *, integer *, ftnlen);
logical convert;
a_dim1 = *lda;
a_offset = 1 + a_dim1;
a -= a_offset;
--ipiv;
--e;
*info = 0;
upper = lsame_(uplo, (char *)"U", (ftnlen)1, (ftnlen)1);
convert = lsame_(way, (char *)"C", (ftnlen)1, (ftnlen)1);
if (!upper && !lsame_(uplo, (char *)"L", (ftnlen)1, (ftnlen)1)) {
*info = -1;
} else if (!convert && !lsame_(way, (char *)"R", (ftnlen)1, (ftnlen)1)) {
*info = -2;
} else if (*n < 0) {
*info = -3;
} else if (*lda < max(1, *n)) {
*info = -5;
}
if (*info != 0) {
i__1 = -(*info);
xerbla_((char *)"DSYCONV", &i__1, (ftnlen)7);
return 0;
}
if (*n == 0) {
return 0;
}
if (upper) {
if (convert) {
i__ = *n;
e[1] = 0.;
while (i__ > 1) {
if (ipiv[i__] < 0) {
e[i__] = a[i__ - 1 + i__ * a_dim1];
e[i__ - 1] = 0.;
a[i__ - 1 + i__ * a_dim1] = 0.;
--i__;
} else {
e[i__] = 0.;
}
--i__;
}
i__ = *n;
while (i__ >= 1) {
if (ipiv[i__] > 0) {
ip = ipiv[i__];
if (i__ < *n) {
i__1 = *n;
for (j = i__ + 1; j <= i__1; ++j) {
temp = a[ip + j * a_dim1];
a[ip + j * a_dim1] = a[i__ + j * a_dim1];
a[i__ + j * a_dim1] = temp;
}
}
} else {
ip = -ipiv[i__];
if (i__ < *n) {
i__1 = *n;
for (j = i__ + 1; j <= i__1; ++j) {
temp = a[ip + j * a_dim1];
a[ip + j * a_dim1] = a[i__ - 1 + j * a_dim1];
a[i__ - 1 + j * a_dim1] = temp;
}
}
--i__;
}
--i__;
}
} else {
i__ = 1;
while (i__ <= *n) {
if (ipiv[i__] > 0) {
ip = ipiv[i__];
if (i__ < *n) {
i__1 = *n;
for (j = i__ + 1; j <= i__1; ++j) {
temp = a[ip + j * a_dim1];
a[ip + j * a_dim1] = a[i__ + j * a_dim1];
a[i__ + j * a_dim1] = temp;
}
}
} else {
ip = -ipiv[i__];
++i__;
if (i__ < *n) {
i__1 = *n;
for (j = i__ + 1; j <= i__1; ++j) {
temp = a[ip + j * a_dim1];
a[ip + j * a_dim1] = a[i__ - 1 + j * a_dim1];
a[i__ - 1 + j * a_dim1] = temp;
}
}
}
++i__;
}
i__ = *n;
while (i__ > 1) {
if (ipiv[i__] < 0) {
a[i__ - 1 + i__ * a_dim1] = e[i__];
--i__;
}
--i__;
}
}
} else {
if (convert) {
i__ = 1;
e[*n] = 0.;
while (i__ <= *n) {
if (i__ < *n && ipiv[i__] < 0) {
e[i__] = a[i__ + 1 + i__ * a_dim1];
e[i__ + 1] = 0.;
a[i__ + 1 + i__ * a_dim1] = 0.;
++i__;
} else {
e[i__] = 0.;
}
++i__;
}
i__ = 1;
while (i__ <= *n) {
if (ipiv[i__] > 0) {
ip = ipiv[i__];
if (i__ > 1) {
i__1 = i__ - 1;
for (j = 1; j <= i__1; ++j) {
temp = a[ip + j * a_dim1];
a[ip + j * a_dim1] = a[i__ + j * a_dim1];
a[i__ + j * a_dim1] = temp;
}
}
} else {
ip = -ipiv[i__];
if (i__ > 1) {
i__1 = i__ - 1;
for (j = 1; j <= i__1; ++j) {
temp = a[ip + j * a_dim1];
a[ip + j * a_dim1] = a[i__ + 1 + j * a_dim1];
a[i__ + 1 + j * a_dim1] = temp;
}
}
++i__;
}
++i__;
}
} else {
i__ = *n;
while (i__ >= 1) {
if (ipiv[i__] > 0) {
ip = ipiv[i__];
if (i__ > 1) {
i__1 = i__ - 1;
for (j = 1; j <= i__1; ++j) {
temp = a[i__ + j * a_dim1];
a[i__ + j * a_dim1] = a[ip + j * a_dim1];
a[ip + j * a_dim1] = temp;
}
}
} else {
ip = -ipiv[i__];
--i__;
if (i__ > 1) {
i__1 = i__ - 1;
for (j = 1; j <= i__1; ++j) {
temp = a[i__ + 1 + j * a_dim1];
a[i__ + 1 + j * a_dim1] = a[ip + j * a_dim1];
a[ip + j * a_dim1] = temp;
}
}
}
--i__;
}
i__ = 1;
while (i__ <= *n - 1) {
if (ipiv[i__] < 0) {
a[i__ + 1 + i__ * a_dim1] = e[i__];
++i__;
}
++i__;
}
}
}
return 0;
}
#ifdef __cplusplus
}
#endif