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Added HPC version of polynomials

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This commit is contained in:
Anthony Scemama 2022-02-16 15:14:41 +01:00
parent 7ab099f4f5
commit e90e9a531c
10 changed files with 382 additions and 64 deletions
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5
configure.ac
View File

@ -222,8 +222,9 @@ AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])],
if test "$ok" = "yes"; then
if test "$GCC" = "yes"; then
CFLAGS="$CFLAGS \
-Wall -W -Wbad-function-cast -Wcast-qual \
-Wpointer-arith -Wcast-align -Wpedantic -Wextra -fmax-errors=3"
-Wall -W -Wbad-function-cast -Wcast-qual -Warray-bounds -Wdisabled-optimization \
-Wpointer-arith -Wcast-align -Wpedantic -Wextra -fmax-errors=5 -Walloc-zero -Werror \
"
fi
if test "$GFC" = "yes"; then
FCFLAGS="$FCFLAGS \

345
org/qmckl_ao.org
View File

@ -73,6 +73,8 @@ gradients and Laplacian of the atomic basis functions.
#include <stdio.h>
#include <math.h>
#include <string.h>
#include "chbrclf.h"
#include "qmckl_ao_private_func.h"
@ -2399,6 +2401,7 @@ assert (rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i < shell_num ; ++i) {
assert(shell_ang_mom_test[i] == shell_ang_mom[i]);
}
free(shell_ang_mom_test);
shell_factor_test = (double*) malloc ( shell_num * sizeof(double));
rc = qmckl_get_ao_basis_shell_factor (context, shell_factor_test, shell_num);
@ -2407,6 +2410,7 @@ assert (rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i < shell_num ; ++i) {
assert(shell_factor_test[i] == shell_factor[i]);
}
free(shell_factor_test);
shell_prim_num_test = (int64_t*) malloc ( shell_num * sizeof(int64_t));
rc = qmckl_get_ao_basis_shell_prim_num (context, shell_prim_num_test, shell_num);
@ -2415,6 +2419,7 @@ assert (rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i < shell_num ; ++i) {
assert(shell_prim_num_test[i] == shell_prim_num[i]);
}
free(shell_prim_num_test);
shell_prim_index_test = (int64_t*) malloc ( shell_num * sizeof(int64_t));
rc = qmckl_get_ao_basis_shell_prim_index (context, shell_prim_index_test, shell_num);
@ -2423,6 +2428,7 @@ assert (rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i < shell_num ; ++i) {
assert(shell_prim_index_test[i] == shell_prim_index[i]);
}
free(shell_prim_index_test);
exponent_test = (double*) malloc ( prim_num * sizeof(double));
rc = qmckl_get_ao_basis_exponent(context, exponent_test, prim_num);
@ -2431,6 +2437,7 @@ assert (rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i < prim_num ; ++i) {
assert(exponent_test[i] == exponent[i]);
}
free(exponent_test);
coefficient_test = (double*) malloc ( prim_num * sizeof(double));
rc = qmckl_get_ao_basis_coefficient(context, coefficient_test, prim_num);
@ -2439,6 +2446,7 @@ assert (rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i < prim_num ; ++i) {
assert(coefficient_test[i] == coefficient[i]);
}
free(coefficient_test);
prim_factor_test = (double*) malloc ( prim_num * sizeof(double));
rc = qmckl_get_ao_basis_prim_factor (context, prim_factor_test, prim_num);
@ -2447,6 +2455,7 @@ assert (rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i < prim_num ; ++i) {
assert(prim_factor_test[i] == prim_factor[i]);
}
free(prim_factor_test);
rc = qmckl_get_ao_basis_ao_num(context, &ao_num_test);
assert(ao_num == ao_num_test);
@ -2458,6 +2467,7 @@ assert (rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i < ao_num ; ++i) {
assert(ao_factor_test[i] == ao_factor[i]);
}
free(ao_factor_test);
#+end_src
@ -4114,7 +4124,6 @@ integer function qmckl_ao_polynomial_vgl_doc_f (context, &
integer*8 :: i,j
integer :: a,b,c,d
real*8 :: Y(3)
integer :: lmax_array(3)
real*8 :: pows(-2:lmax,3)
double precision :: xy, yz, xz
double precision :: da, db, dc, dd
@ -4146,7 +4155,6 @@ integer function qmckl_ao_polynomial_vgl_doc_f (context, &
Y(i) = X(i) - R(i)
end do
lmax_array(1:3) = lmax
if (lmax == 0) then
VGL(1,1) = 1.d0
VGL(2:5,1) = 0.d0
@ -4339,6 +4347,22 @@ end function qmckl_ao_polynomial_vgl_doc_f
const int64_t ldv );
#+end_src
#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_hpc")
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_ao_polynomial_transp_vgl_hpc (
const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
#+end_src
#+begin_src c :tangle (eval c) :comments org
qmckl_exit_code
qmckl_ao_polynomial_transp_vgl (const qmckl_context context,
@ -4352,8 +4376,7 @@ qmckl_ao_polynomial_transp_vgl (const qmckl_context context,
const int64_t ldv )
{
#ifdef HAVE_HPC
//return qmckl_ao_polynomial_transp_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
return qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
return qmckl_ao_polynomial_transp_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
#else
return qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
#endif
@ -4377,7 +4400,6 @@ integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
integer*8 :: i,j
integer :: a,b,c,d
real*8 :: Y(3)
integer :: lmax_array(3)
real*8 :: pows(-2:21,3) ! lmax < 22
double precision :: xy, yz, xz
double precision :: da, db, dc, dd
@ -4405,7 +4427,6 @@ integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
endif
lmax_array(1:3) = lmax
if (lmax > 0) then
do i=1,3
@ -4422,18 +4443,17 @@ integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
VGL(1:4,1:5) = 0.d0
VGL(1 ,1 ) = 1.d0
VGL(2:4,1:5) = 0.d0
l (1,2) = 1
VGL(2,1) = pows(1,1)
VGL(2,1) = Y(1)
VGL(2,2) = 1.d0
l (2,3) = 1
VGL(3,1) = pows(1,2)
VGL(3,1) = Y(2)
VGL(3,3) = 1.d0
l (3,4) = 1
VGL(4,1) = pows(1,3)
VGL(4,1) = Y(3)
VGL(4,4) = 1.d0
n=4
@ -4456,14 +4476,14 @@ integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
dc = dd - da - db
n = n+1
l(1,n) = a
l(2,n) = b
l(3,n) = c
xy = pows(a,1) * pows(b,2)
yz = pows(b,2) * pows(c,3)
xz = pows(a,1) * pows(c,3)
l(1,n) = a
l(2,n) = b
l(3,n) = c
VGL(n,1) = xy * pows(c,3)
xy = dc * xy
@ -4491,6 +4511,264 @@ integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
end function qmckl_ao_polynomial_transp_vgl_doc_f
#+end_src
#+begin_src c :tangle (eval c) :comments org
qmckl_exit_code
qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv )
{
const qmckl_context_struct* ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL && X != NULL && R != NULL && n != NULL && L != NULL && VGL != NULL);
if (lmax < 0) return QMCKL_INVALID_ARG_4;
if (ldl < 3) return QMCKL_INVALID_ARG_7;
int32_t m;
double* const vgl1 = VGL;
double* const vgl2 = VGL + ldv;
double* const vgl3 = VGL + (ldv << 1);
double* const vgl4 = VGL + 3*ldv;
double* const vgl5 = VGL + (ldv << 2);
switch (lmax) {
case 0:
{
if (ldv < 1) return QMCKL_INVALID_ARG_9;
L[0] = 0;
L[ldl] = 0;
L[ldl << 1] = 0;
m=1;
vgl1[0] = 1.0;
vgl2[0] = 0.0;
vgl3[0] = 0.0;
vgl4[0] = 0.0;
vgl5[0] = 0.0;
break;
}
case 1:
{
if (ldv < 4) return QMCKL_INVALID_ARG_9;
const double Y[3] = { X[0]-R[0],
X[1]-R[1],
X[2]-R[2] };
int32_t* const l[4] = {L, L+ldl, L+(ldl<<1), L+3*ldl};
for (int32_t i=0 ; i<4 ; ++i) {
l[i][0] = 0;
l[i][1] = 0;
l[i][2] = 0;
}
l[1][0] = 1;
l[2][1] = 1;
l[3][2] = 1;
for (int32_t k=0 ; k<4 ; ++k) {
vgl2[k] = 0.0;
vgl3[k] = 0.0;
vgl4[k] = 0.0;
vgl5[k] = 0.0;
}
vgl1[0] = 1.0;
vgl1[1] = Y[0];
vgl1[2] = Y[1];
vgl1[3] = Y[2];
vgl2[1] = 1.0;
vgl3[2] = 1.0;
vgl4[3] = 1.0;
m=4;
break;
}
case 2:
{
if (ldv < 10) return QMCKL_INVALID_ARG_9;
const double Y[3] = { X[0]-R[0],
X[1]-R[1],
X[2]-R[2] };
double pows[3][5] = { {1.0, 1.0, 1.0, Y[0], Y[0]*Y[0]},
{1.0, 1.0, 1.0, Y[1], Y[1]*Y[1]},
{1.0, 1.0, 1.0, Y[2], Y[2]*Y[2]} };
int32_t* l[10];
for (int32_t i=0 ; i<10 ; ++i) {
l[i] = L + i*ldl;
}
for (int32_t i=0 ; i<4 ; ++i) {
l[i][0] = 0;
l[i][1] = 0;
l[i][2] = 0;
}
l[1][0] = 1;
l[2][1] = 1;
l[3][2] = 1;
for (int32_t k=0 ; k<4 ; ++k) {
vgl2[k] = 0.0;
vgl3[k] = 0.0;
vgl4[k] = 0.0;
vgl5[k] = 0.0;
}
vgl1[0] = 1.0;
vgl1[1] = Y[0];
vgl1[2] = Y[1];
vgl1[3] = Y[2];
vgl2[1] = 1.0;
vgl3[2] = 1.0;
vgl4[3] = 1.0;
m=4;
double da = 2.0;
for (int32_t a=2 ; a>=0 ; --a) {
double db = 2.0-da;
for (int32_t b=2-a ; b>=0 ; --b) {
const int32_t c = 2 - a - b;
const double dc = 2.0 - da - db;
double xy = pows[0][a+2] * pows[1][b+2];
double yz = pows[1][b+2] * pows[2][c+2];
double xz = pows[0][a+2] * pows[2][c+2];
l[m][0] = a;
l[m][1] = b;
l[m][2] = c;
vgl1[m] = xy * pows[2][c+2];
xy *= dc;
xz *= db;
yz *= da;
vgl2[m] = pows[0][a+1] * yz;
vgl3[m] = pows[1][b+1] * xz;
vgl4[m] = pows[2][c+1] * xy;
vgl5[m] = (da-1.) * pows[0][a] * yz +
(db-1.) * pows[1][b] * xz +
(dc-1.) * pows[2][c] * xy;
db -= 1.0;
++m;
}
da -= 1.0;
}
break;
}
/*
case 3:
{
if (ldv < 20) return QMCKL_INVALID_ARG_9;
}
,*/
default:
{
const int32_t size_max = (lmax+1)*(lmax+2)*(lmax+3)/6;
if (ldv < size_max) return QMCKL_INVALID_ARG_9;
const double Y[3] = { X[0]-R[0],
X[1]-R[1],
X[2]-R[2] };
double pows[3][size_max];
for (int32_t i=0 ; i<=2 ; ++i) {
pows[0][i] = 1.0;
pows[1][i] = 1.0;
pows[2][i] = 1.0;
}
for (int32_t i=3 ; i<=lmax+2 ; ++i) {
pows[0][i] = pows[0][i-1] * Y[0];
pows[1][i] = pows[1][i-1] * Y[1];
pows[2][i] = pows[2][i-1] * Y[2];
}
int32_t* l[24];
for (int32_t i=0 ; i<size_max ; ++i) {
l[i] = L + i*ldl;
}
for (int32_t i=0 ; i<4 ; ++i) {
l[i][0] = 0;
l[i][1] = 0;
l[i][2] = 0;
}
l[1][0] = 1;
l[2][1] = 1;
l[3][2] = 1;
for (int32_t k=0 ; k<4 ; ++k) {
vgl2[k] = 0.0;
vgl3[k] = 0.0;
vgl4[k] = 0.0;
vgl5[k] = 0.0;
}
vgl1[0] = 1.0;
vgl1[1] = Y[0];
vgl1[2] = Y[1];
vgl1[3] = Y[2];
vgl2[1] = 1.0;
vgl3[2] = 1.0;
vgl4[3] = 1.0;
m=4;
double dd = 2.0;
for (int32_t d=2 ; d<= lmax ; ++d) {
double da = dd;
for (int32_t a=d ; a>=0 ; --a) {
double db = dd-da;
for (int32_t b=d-a ; b>=0 ; --b) {
const int32_t c = d - a - b;
const double dc = dd - da - db;
double xy = pows[0][a+2] * pows[1][b+2];
double yz = pows[1][b+2] * pows[2][c+2];
double xz = pows[0][a+2] * pows[2][c+2];
l[m][0] = a;
l[m][1] = b;
l[m][2] = c;
vgl1[m] = xy * pows[2][c+2];
xy *= dc;
xz *= db;
yz *= da;
vgl2[m] = pows[0][a+1] * yz;
vgl3[m] = pows[1][b+1] * xz;
vgl4[m] = pows[2][c+1] * xy;
vgl5[m] = (da-1.) * pows[0][a] * yz +
(db-1.) * pows[1][b] * xz +
(dc-1.) * pows[2][c] * xy;
db -= 1.0;
++m;
}
da -= 1.0;
}
dd += 1.0;
}
}
}
,*n = m;
return QMCKL_SUCCESS;
}
#+end_src
#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
#+RESULTS:
@ -4666,8 +4944,42 @@ end function test_qmckl_ao_polynomial_vgl
#+end_src
#+begin_src c :tangle (eval c_test)
int test_qmckl_ao_polynomial_vgl(qmckl_context context);
assert(0 == test_qmckl_ao_polynomial_vgl(context));
int test_qmckl_ao_polynomial_vgl(qmckl_context context);
assert(0 == test_qmckl_ao_polynomial_vgl(context));
double X[3] = { 1.1, 2.2, 3.3 };
double R[3] = { 0.2, 1.1, 3.0 };
int64_t n;
int64_t ldl = 4;
int64_t ldv = 24;
int32_t L0[24][ldl];
int32_t L1[24][ldl];
double VGL0[5][ldv];
double VGL1[5][ldv];
memset(&L0[0][0], 0, sizeof(L0));
memset(&L1[0][0], 0, sizeof(L1));
memset(&VGL0[0][0], 0, sizeof(VGL0));
memset(&VGL1[0][0], 0, sizeof(VGL1));
for (int32_t lmax=0 ; lmax<=3 ; lmax++) {
rc = qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, &n, &(L0[0][0]), ldl, &(VGL0[0][0]), ldv);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_ao_polynomial_transp_vgl_hpc (context, X, R, lmax, &n, &(L1[0][0]), ldl, &(VGL1[0][0]), ldv);
assert (rc == QMCKL_SUCCESS);
printf("lmax=%d\n", lmax);
for (int32_t l=0 ; l<n ; ++l) {
for (int32_t k=0 ; k<3 ; ++k) {
printf("L[%d][%d] = %d %d\n", l, k, L0[l][k], L1[l][k]);
assert( L0[l][k] == L1[l][k] );
}
}
for (int32_t k=0 ; k<5 ; ++k) {
for (int32_t l=0 ; l<n ; ++l) {
printf("VGL[%d][%d] = %e %e\n", k, l, VGL0[k][l], VGL1[k][l]);
assert( VGL0[k][l] == VGL1[k][l] );
}
}
}
#+end_src
* Combining radial and polynomial parts
@ -4979,7 +5291,6 @@ qmckl_compute_ao_vgl_hpc (
const double s3 = s6_*y;
const double s4 = s6_*z;
const double s5 = s5_;
const double s6 = s6_;
const int32_t l = shell_ang_mom[ishell];
const int32_t n = lstart[l+1]-lstart[l];

42
org/qmckl_blas.org
View File

@ -111,26 +111,26 @@ qmckl_vector_alloc( qmckl_context context,
#+begin_src c :comments org :tangle (eval h_private_func)
qmckl_exit_code
qmckl_vector_free( qmckl_context context,
qmckl_vector vector);
qmckl_vector* vector);
#+end_src
#+begin_src c :comments org :tangle (eval c)
qmckl_exit_code
qmckl_vector_free( qmckl_context context,
qmckl_vector vector)
qmckl_vector* vector)
{
/* Always true */
assert (vector.data != NULL);
assert (vector->data != NULL);
qmckl_exit_code rc;
rc = qmckl_free(context, vector.data);
rc = qmckl_free(context, vector->data);
if (rc != QMCKL_SUCCESS) {
return rc;
}
vector.size = (int64_t) 0;
vector.data = NULL;
vector->size = (int64_t) 0;
vector->data = NULL;
return QMCKL_SUCCESS;
}
#+end_src
@ -192,26 +192,26 @@ qmckl_matrix_alloc( qmckl_context context,
#+begin_src c :comments org :tangle (eval h_private_func)
qmckl_exit_code
qmckl_matrix_free( qmckl_context context,
qmckl_matrix matrix);
qmckl_matrix* matrix);
#+end_src
#+begin_src c :comments org :tangle (eval c)
qmckl_exit_code
qmckl_matrix_free( qmckl_context context,
qmckl_matrix matrix)
qmckl_matrix* matrix)
{
/* Always true */
assert (matrix.data != NULL);
assert (matrix->data != NULL);
qmckl_exit_code rc;
rc = qmckl_free(context, matrix.data);
rc = qmckl_free(context, matrix->data);
if (rc != QMCKL_SUCCESS) {
return rc;
}
matrix.data = NULL;
matrix.size[0] = (int64_t) 0;
matrix.size[1] = (int64_t) 0;
matrix->data = NULL;
matrix->size[0] = (int64_t) 0;
matrix->size[1] = (int64_t) 0;
return QMCKL_SUCCESS;
}
@ -286,25 +286,25 @@ qmckl_tensor_alloc( qmckl_context context,
#+begin_src c :comments org :tangle (eval h_private_func)
qmckl_exit_code
qmckl_tensor_free( qmckl_context context,
qmckl_tensor tensor);
qmckl_tensor* tensor);
#+end_src
#+begin_src c :comments org :tangle (eval c)
qmckl_exit_code
qmckl_tensor_free( qmckl_context context,
qmckl_tensor tensor)
qmckl_tensor* tensor)
{
/* Always true */
assert (tensor.data != NULL);
assert (tensor->data != NULL);
qmckl_exit_code rc;
rc = qmckl_free(context, tensor.data);
rc = qmckl_free(context, tensor->data);
if (rc != QMCKL_SUCCESS) {
return rc;
}
memset(&tensor, 0, sizeof(qmckl_tensor));
memset(tensor, 0, sizeof(qmckl_tensor));
return QMCKL_SUCCESS;
}
@ -712,7 +712,7 @@ qmckl_tensor_of_double(const qmckl_context context,
for (int64_t i=0 ; i<p ; ++i)
assert ( qmckl_vec(vec2, i) == qmckl_vec(vec, i) ) ;
qmckl_vector_free(context, vec);
qmckl_vector_free(context, &vec);
}
#+end_src
@ -2121,8 +2121,8 @@ qmckl_transpose (qmckl_context context,
for (int i=0 ; i<2 ; ++i)
assert (qmckl_mat(A, i, j) == qmckl_mat(At, j, i));
qmckl_matrix_free(context, A);
qmckl_matrix_free(context, At);
qmckl_matrix_free(context, &A);
qmckl_matrix_free(context, &At);
}
#+end_src

2
org/qmckl_determinant.org
View File

@ -316,7 +316,7 @@ int64_t* qmckl_get_determinant_mo_index_alpha (const qmckl_context context) {
int32_t mask = 1 << 4;
if ( (ctx->det.uninitialized & mask) != 0) {
return (int64_t) 0;
return NULL;
}
assert (ctx->det.mo_index_alpha != NULL);

15
org/qmckl_electron.org
View File

@ -499,18 +499,15 @@ ctx->electron.provided = (ctx->electron.uninitialized == 0);
if (ctx->electron.provided) {
if (ctx->electron.coord_new.data != NULL) {
const qmckl_exit_code rc = qmckl_matrix_free(context, ctx->electron.coord_new);
const qmckl_exit_code rc = qmckl_matrix_free(context, &(ctx->electron.coord_new));
assert (rc == QMCKL_SUCCESS);
}
if (ctx->electron.coord_old.data != NULL) {
const qmckl_exit_code rc = qmckl_matrix_free(context, ctx->electron.coord_old);
const qmckl_exit_code rc = qmckl_matrix_free(context, &(ctx->electron.coord_old));
assert (rc == QMCKL_SUCCESS);
}
const int64_t walk_num = ctx->electron.walk_num;
const int64_t elec_num = ctx->electron.num;
const int64_t point_num = walk_num * elec_num;
const int64_t point_num = ctx->electron.walk_num * ctx->electron.num;
qmckl_matrix coord_new = qmckl_matrix_alloc(context, point_num, 3);
@ -1667,8 +1664,7 @@ qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context)
ctx->electron.ee_pot = ee_pot;
}
qmckl_exit_code rc =
qmckl_compute_ee_potential(context,
rc = qmckl_compute_ee_potential(context,
ctx->electron.num,
ctx->electron.walk_num,
ctx->electron.ee_distance,
@ -2712,8 +2708,7 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
ctx->electron.en_pot = en_pot;
}
qmckl_exit_code rc =
qmckl_compute_en_potential(context,
rc = qmckl_compute_en_potential(context,
ctx->electron.num,
ctx->nucleus.num,
ctx->electron.walk_num,

16
org/qmckl_jastrow.org
View File

@ -907,7 +907,7 @@ qmckl_set_jastrow_aord_vector(qmckl_context context,
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = (aord_num + 1) * type_nucl_num * sizeof(double);
if (size_max < mem_info.size/sizeof(double)) {
if ((size_t) size_max < mem_info.size/sizeof(double)) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_aord_vector",
@ -970,7 +970,7 @@ qmckl_set_jastrow_bord_vector(qmckl_context context,
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = (bord_num + 1) * sizeof(double);
if (size_max < mem_info.size/sizeof(double)) {
if ((size_t) size_max < mem_info.size/sizeof(double)) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_bord_vector",
@ -1040,7 +1040,7 @@ qmckl_set_jastrow_cord_vector(qmckl_context context,
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = dim_cord_vect * type_nucl_num * sizeof(double);
if (size_max < mem_info.size/sizeof(double)) {
if ((size_t) size_max < mem_info.size/sizeof(double)) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_cord_vector",
@ -1333,7 +1333,7 @@ qmckl_get_jastrow_asymp_jasb(qmckl_context context,
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = 2;
int64_t sze = 2;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
@ -3084,7 +3084,7 @@ qmckl_get_jastrow_een_rescaled_e(qmckl_context context,
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
int64_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
@ -3416,7 +3416,7 @@ qmckl_get_jastrow_een_rescaled_e_deriv_e(qmckl_context context,
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->electron.num * 4 * ctx->electron.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
int64_t sze = ctx->electron.num * 4 * ctx->electron.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
@ -3795,7 +3795,7 @@ qmckl_get_jastrow_een_rescaled_n(qmckl_context context,
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
int64_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
@ -4107,7 +4107,7 @@ qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context,
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->electron.num * 4 * ctx->nucleus.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
int64_t sze = ctx->electron.num * 4 * ctx->nucleus.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,

2
org/qmckl_mo.org
View File

@ -104,7 +104,7 @@ typedef struct qmckl_mo_basis_struct {
double * coefficient;
double * mo_vgl;
int64_t mo_vgl_date;
uint64_t mo_vgl_date;
int32_t uninitialized;
bool provided;

10
org/qmckl_nucleus.org
View File

@ -333,7 +333,7 @@ qmckl_get_nucleus_coord (const qmckl_context context,
rc = qmckl_transpose(context, ctx->nucleus.coord, At);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_double_of_matrix(context, At, coord, size_max);
qmckl_matrix_free(context, At);
qmckl_matrix_free(context, &At);
} else {
rc = qmckl_double_of_matrix(context, ctx->nucleus.coord, coord, size_max);
}
@ -470,6 +470,12 @@ qmckl_set_nucleus_charge(qmckl_context context,
ctx->nucleus.charge = qmckl_vector_alloc(context, num);
rc = qmckl_vector_of_double(context, charge, num, &(ctx->nucleus.charge));
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context,
QMCKL_FAILURE,
"qmckl_set_nucleus_charge",
"Error in vector->double* conversion");
}
<<post2>>
}
@ -518,7 +524,7 @@ qmckl_set_nucleus_coord(qmckl_context context,
const int64_t nucl_num = (int64_t) ctx->nucleus.num;
if (ctx->nucleus.coord.data != NULL) {
rc = qmckl_matrix_free(context, ctx->nucleus.coord);
rc = qmckl_matrix_free(context, &(ctx->nucleus.coord));
if (rc != QMCKL_SUCCESS) return rc;
}

4
org/qmckl_point.org
View File

@ -224,7 +224,7 @@ qmckl_get_point(const qmckl_context context,
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_double_of_matrix( context, At, coord, size_max);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_matrix_free(context, At);
rc = qmckl_matrix_free(context, &At);
} else {
rc = qmckl_double_of_matrix( context, ctx->point.coord, coord, size_max);
}
@ -301,7 +301,7 @@ qmckl_set_point (qmckl_context context,
if (ctx->point.num < num) {
if (ctx->point.coord.data != NULL) {
rc = qmckl_matrix_free(context, ctx->point.coord);
rc = qmckl_matrix_free(context, &(ctx->point.coord));
assert (rc == QMCKL_SUCCESS);
}

5
org/qmckl_trexio.org
View File

@ -429,6 +429,11 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
/* Reformat data */
rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, nucleus_num);
if (rc != QMCKL_SUCCESS) {
qmckl_free(context, nucleus_index);
nucleus_index = NULL;
return rc;
}
for (int i=shell_num-1 ; i>=0 ; --i) {
const int k = tmp_array[i];