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Added 'N' and 'T' in coord

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This commit is contained in:
Anthony Scemama 2021-05-19 00:28:56 +02:00
parent d78890e31b
commit 1504330500
8 changed files with 1164 additions and 158 deletions
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10
Makefile.am
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@ -52,6 +52,7 @@ test_qmckl_f = tests/qmckl_f.f90
test_qmckl_fo = tests/qmckl_f.o
src_qmckl_f = src/qmckl_f.f90
src_qmckl_fo = src/qmckl_f.o
header_tests = tests/chbrclf.h
fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
dist_fortran_DATA = $(qmckl_f)
@ -59,12 +60,11 @@ dist_fortran_DATA = $(qmckl_f)
AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
lib_LTLIBRARIES = src/libqmckl.la
src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES)
src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests)
export qmckl_f qmckl_h srcdir
CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o) \
$(qmckl_h) $(qmckl_f)
CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o)
htmlize_el=share/doc/qmckl/html/htmlize.el
@ -107,9 +107,9 @@ if QMCKL_DEVEL
dist_src_DATA = $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES)
BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(qmckl_f) $(qmckl_h)
BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(qmckl_f) $(qmckl_h) $(header_tests)
CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) share/doc/qmckl/html/index.html $(EXPORTED_FILES)
CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) share/doc/qmckl/html/index.html $(EXPORTED_FILES) $(header_tests)
EXTRA_DIST += \
tools/build_doc.sh \

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36
org/qmckl_distance.org
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@ -217,7 +217,7 @@ end function qmckl_distance_sq_f
*** Performance
This function might be more efficient when ~A~ and ~B~ are
This function is more efficient when ~A~ and ~B~ are
transposed.
** C interface :noexport:
@ -326,7 +326,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
if (test_qmckl_distance_sq /= 0) return
test_qmckl_distance_sq = -1
test_qmckl_distance_sq = QMCKL_FAILURE
do j=1,n
do i=1,m
@ -342,7 +342,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
if (test_qmckl_distance_sq /= 0) return
test_qmckl_distance_sq = -1
test_qmckl_distance_sq = QMCKL_FAILURE
do j=1,n
do i=1,m
@ -358,7 +358,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
if (test_qmckl_distance_sq /= 0) return
test_qmckl_distance_sq = -1
test_qmckl_distance_sq = QMCKL_FAILURE
do j=1,n
do i=1,m
@ -374,7 +374,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
if (test_qmckl_distance_sq /= 0) return
test_qmckl_distance_sq = -1
test_qmckl_distance_sq = QMCKL_FAILURE
do j=1,n
do i=1,m
@ -385,15 +385,15 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
end do
end do
test_qmckl_distance_sq = 0
test_qmckl_distance_sq = QMCKL_SUCCESS
deallocate(A,B,C)
end function test_qmckl_distance_sq
#+end_src
#+begin_src c :comments link :tangle (eval c_test)
int test_qmckl_distance_sq(qmckl_context context);
assert(0 == test_qmckl_distance_sq(context));
qmckl_exit_code test_qmckl_distance_sq(qmckl_context context);
assert(test_qmckl_distance_sq(context) == QMCKL_SUCCESS);
#+end_src
* Distance
@ -411,6 +411,9 @@ assert(0 == test_qmckl_distance_sq(context));
C_{ij} = \sqrt{\sum_{k=1}^3 (A_{k,i}-B_{k,j})^2}
\]
If the input array is normal (~'N'~), the xyz coordinates are in
the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
#+NAME: qmckl_distance_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
@ -595,8 +598,7 @@ end function qmckl_distance_f
*** Performance
This function might be more efficient when ~A~ and ~B~ are
transposed.
This function is more efficient when ~A~ and ~B~ are transposed.
** C interface :noexport:
@ -704,7 +706,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
if (test_qmckl_dist /= 0) return
test_qmckl_dist = -1
test_qmckl_dist = QMCKL_FAILURE
do j=1,n
do i=1,m
@ -720,7 +722,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
if (test_qmckl_dist /= 0) return
test_qmckl_dist = -1
test_qmckl_dist = QMCKL_FAILURE
do j=1,n
do i=1,m
@ -736,7 +738,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
if (test_qmckl_dist /= 0) return
test_qmckl_dist = -1
test_qmckl_dist = QMCKL_FAILURE
do j=1,n
do i=1,m
@ -752,7 +754,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
if (test_qmckl_dist /= 0) return
test_qmckl_dist = -1
test_qmckl_dist = QMCKL_FAILURE
do j=1,n
do i=1,m
@ -763,15 +765,15 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
end do
end do
test_qmckl_dist = 0
test_qmckl_dist = QMCKL_SUCCESS
deallocate(A,B,C)
end function test_qmckl_dist
#+end_src
#+begin_src c :comments link :tangle (eval c_test)
int test_qmckl_dist(qmckl_context context);
assert(0 == test_qmckl_dist(context));
qmckl_exit_code test_qmckl_dist(qmckl_context context);
assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
#+end_src
* End of files :noexport:

134
org/qmckl_electron.org
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@ -25,6 +25,10 @@ up-spin and down-spin electrons, and the electron coordinates.
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif
#include "CHBrClF.h"
int main() {
qmckl_context context;
context = qmckl_context_create();
@ -274,7 +278,6 @@ qmckl_get_electron_coord (const qmckl_context context, double* elec_coord) {
#+end_src
** Initialization functions
To set the data relative to the electrons in the context, the
@ -451,25 +454,34 @@ qmckl_set_electron_coord(qmckl_context context, const double* coord) {
** Test
#+begin_src c :tangle (eval c_test)
#+begin_src python :results output :exports none :tangle none
import numpy as np
#+end_src
#+begin_src c :tangle (eval c_test)
/* Reference input data */
const int64_t walk_num = chbrclf_walk_num;
const int64_t elec_num = chbrclf_elec_num;
const int64_t elec_up_num = chbrclf_elec_up_num;
const int64_t elec_dn_num = chbrclf_elec_dn_num;
const double*** elec_coord = chbrclf_elec_coord;
#define up_num ((int64_t) 3)
#define down_num ((int64_t) 2)
#define walk_num ((int64_t) 2)
#define num (up_num+down_num)
const int64_t nucl_num = chbrclf_nucl_num;
const double* charge = chbrclf_charge;
const double** nucl_coord = chbrclf_nucl_coord;
double coord[walk_num*3*num] =
{ 7.303633091022677881e+00, 1.375868694453235719e+01, 1.167371490471771217e-01,
4.547755371567960836e+00, 3.245907105524011182e+00, 2.410764357550297110e-01,
5.932816068137344523e+00, 1.491671465549257469e+01, 3.825374039119375236e-01,
7.347336142660052083e+00, 1.341946976062362129e+00, 1.648917914228352322e+00,
5.735221530102248444e+00, 1.064667491680036271e+01, 4.227201772236627297e-01,
8.099550978782254163e+00, 6.861498941099086757e+00, 4.015884841159429036e-02,
1.014757367558326173e+01, 5.219335322173662917e+00, 5.037004126899931322e-02,
1.484094322159507051e+01, 9.777903829455864226e+00, 5.243007994024882767e-02,
9.081723054990456845e+00, 5.499568496038920173e+00, 2.910446438899221347e-02,
2.583154239492383653e+00, 1.442282811294904432e+00, 6.387191629878670451e-02 };
double* coord = (double*) malloc(walk_num*num*3*sizeof(double));
double* x = coord;
for (int i=0 ; i<walk_num ; ++i) {
for (int k=0 ; k<3 ; ++k) {
for (int j=0 ; j<num ; ++j) {
,*x = coord_in[i][j][k];
x += 1;
}
}
}
/* --- */
@ -553,12 +565,12 @@ qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* di
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* distance)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_ee_distance(context);
if (rc != QMCKL_SUCCESS) return rc;
@ -581,7 +593,6 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context);
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
@ -672,16 +683,15 @@ integer function qmckl_compute_ee_distance_f(context, elec_num, walk_num, coord,
return
endif
!$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP SHARED(elec_num, walk_num, coord, ee_distance)
!$OMP PRIVATE(k)
do k=1,walk_num
info = qmckl_distance(context, 'T', 'T', elec_num, elec_num, &
coord(1,1,k), elec_num, &
coord(1,1,k), elec_num, &
ee_distance(1,1,k), elec_num)
if (info /= QMCKL_SUCCESS) then
exit
endif
end do
!$OMP END PARALLEL DO
end function qmckl_compute_ee_distance_f
#+end_src
@ -722,19 +732,33 @@ qmckl_exit_code qmckl_compute_ee_distance (
*** Test
#+begin_src c :tangle (eval c_test)
/* Reference input data */
assert(qmckl_electron_provided(context));
double ee_distance[walk_num*num*num];
rc = qmckl_get_electron_ee_distance(context, ee_distance);
// (e1,e2,w)
// (0,0,0) == 0.
assert(ee_distance[0] == 0.);
// (1,0,0) == (0,1,0)
assert(ee_distance[1] == ee_distance[num]);
assert(fabs(ee_distance[1]-8.6114953086801) < 1.e-12);
// value of (1,0,0)
assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);
// (0,0,1) == 0.
assert(ee_distance[num*num] == 0.);
// (1,0,1) == (0,1,1)
assert(ee_distance[num*num+1] == ee_distance[num*num+num]);
// value of (1,0,1)
assert(fabs(ee_distance[num*num+1]-6.5517646321055665) < 1.e-12);
#+end_src
** Electron-nucleus distances
** Electron-nucleus distances
*** Get
@ -745,12 +769,13 @@ qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* di
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_en_distance(context);
if (rc != QMCKL_SUCCESS) return rc;
@ -773,7 +798,6 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context);
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
@ -838,7 +862,7 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
| int64_t | nucl_num | in | Number of nuclei |
| int64_t | walk_num | in | Number of walkers |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | nucl_coord[walk_num][3][elec_num] | in | Nuclear coordinates |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
| double | en_distance[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -851,7 +875,7 @@ integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_n
integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: elec_coord(elec_num,3,walk_num)
double precision , intent(in) :: nucl_coord(nucl_num,3,walk_num)
double precision , intent(in) :: nucl_coord(nucl_num,3)
double precision , intent(out) :: en_distance(elec_num,nucl_num,walk_num)
integer*8 :: k
@ -878,16 +902,15 @@ integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_n
return
endif
!$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP SHARED(elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance)
!$OMP PRIVATE(k)
do k=1,walk_num
info = qmckl_distance(context, 'T', 'T', elec_num, nucl_num, &
elec_coord(1,1,k), elec_num, &
nucl_coord, nucl_num, &
en_distance(1,1,k), elec_num)
if (info /= QMCKL_SUCCESS) then
exit
endif
end do
!$OMP END PARALLEL DO
end function qmckl_compute_en_distance_f
#+end_src
@ -919,7 +942,7 @@ qmckl_exit_code qmckl_compute_en_distance (
integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num)
real (c_double ) , intent(in) :: nucl_coord(elec_num,3,walk_num)
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
real (c_double ) , intent(out) :: en_distance(elec_num,nucl_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_en_distance_f
@ -932,13 +955,40 @@ qmckl_exit_code qmckl_compute_en_distance (
*** Test
#+begin_src c :tangle (eval c_test)
/* Reference input data */
assert(!qmckl_nucleus_provided(context));
assert(qmckl_electron_provided(context));
double en_distance[walk_num*num*num];
rc = qmckl_get_electron_en_distance(context, en_distance);
assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_charge (context, charge);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_coord (context, &(nucl_coord[0]));
assert (rc == QMCKL_SUCCESS);
assert(qmckl_nucleus_provided(context));
double en_distance[walk_num][nucl_num][num];
rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
assert (rc == QMCKL_SUCCESS);
// (e,n,w) in Fortran notation
// (1,1,1)
assert(fabs(en_distance[0][0][0] - 6.855624268793153) < 1.e-12);
// (2,1,1)
assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);
// (1,2,1)
assert(fabs(en_distance[0][1][0] - 8.143800105434433) < 1.e-12);
// (2,2,1)
assert(fabs(en_distance[0][1][1] - 5.16360835635664) < 1.e-12);
// (4,3,2)
assert(fabs(en_distance[1][2][3] - 12.599138999960012) < 1.e-12);
#+end_src

178
org/qmckl_nucleus.org
View File

@ -1,10 +1,10 @@
#i+TITLE: Nucleus
# +SETUPFILE: ../tools/theme.setup
# +INCLUDE: ../tools/lib.org
#+TITLE: Nucleus
#+SETUPFILE: ../tools/theme.setup
#+INCLUDE: ../tools/lib.org
A ll the data relative to the molecular geometry is described here.
All the data relative to the molecular geometry is described here.
* Headers :noexport:
* Headers :noexport:
#+begin_src elisp :noexport :results none
( org-babel-lob-ingest "../tools/lib.org")
#+end_src
@ -24,6 +24,9 @@ A ll the data relative to the molecular geometry is described here.
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif
#include "chbrclf.h"
int main() {
qmckl_context context;
context = qmckl_context_create();
@ -63,7 +66,7 @@ int main() {
| ~num~ | int64_t | Total number of nuclei |
| ~provided~ | bool | If true, ~nucleus~ is valid |
| ~charge~ | double[num] | Nuclear charges |
| ~coord~ | double[3][num] | Nuclear coordinates |
| ~coord~ | double[3][num] | Nuclear coordinates, in transposed format |
| ~nn_distance~ | double[num][num] | Nucleus-nucleus distances |
| ~nn_distance_date~ | int64_t | Date when Nucleus-nucleus distances were computed |
| ~repulsion~ | double | Nuclear repulsion energy |
@ -93,9 +96,9 @@ typedef struct qmckl_nucleus_struct {
** Access functions
#+begin_src c :comments org :tangle (eval h_func) :exports none
qmckl_exit_code qmckl_get_nucleus_num (const qmckl_context context, int64_t* num);
qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* charge);
qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, double* coord);
qmckl_exit_code qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num);
qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* const charge);
qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord);
#+end_src
#+NAME:post
@ -107,19 +110,29 @@ if ( (ctx->nucleus.uninitialized & mask) != 0) {
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_nucleus_num (const qmckl_context context, int64_t* num) {
qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (num == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_nucleus_num",
"num is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 0;
if ( (ctx->nucleus.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_get_nucleus_num",
"nucleus data is not provided");
}
assert (ctx->nucleus.num >= (int64_t) 0);
@ -130,19 +143,29 @@ qmckl_get_nucleus_num (const qmckl_context context, int64_t* num) {
qmckl_exit_code
qmckl_get_nucleus_charge (const qmckl_context context, double* charge) {
qmckl_get_nucleus_charge (const qmckl_context context, double* const charge) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (charge == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_nucleus_charge",
"charge is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 1;
if ( (ctx->nucleus.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_get_nucleus_charge",
"nucleus data is not provided");
}
assert (ctx->nucleus.charge != NULL);
@ -152,20 +175,33 @@ qmckl_get_nucleus_charge (const qmckl_context context, double* charge) {
rc = qmckl_get_nucleus_num(context, &nucl_num);
if (rc != QMCKL_SUCCESS) return rc;
double* result = memcpy(charge, ctx->nucleus.charge, nucl_num*sizeof(double));
if (result == NULL) return QMCKL_FAILURE;
memcpy(charge, ctx->nucleus.charge, nucl_num*sizeof(double));
return QMCKL_SUCCESS;
}
qmckl_exit_code
qmckl_get_nucleus_coord (const qmckl_context context, double* coord) {
qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (transp != 'N' && transp != 'T') {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_nucleus_coord",
"transp should be 'N' or 'T'");
}
if (coord == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_nucleus_coord",
"coord is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
@ -182,8 +218,14 @@ qmckl_get_nucleus_coord (const qmckl_context context, double* coord) {
assert (ctx->nucleus.coord != NULL);
double* result = memcpy(coord, ctx->nucleus.coord, 3*nucl_num*sizeof(double));
if (result == NULL) return QMCKL_FAILURE;
if (transp == 'N') {
rc = qmckl_transpose(context, nucl_num, 3,
ctx->nucleus.coord, nucl_num,
coord, 3);
if (rc != QMCKL_SUCCESS) return rc;
} else {
memcpy(coord, ctx->nucleus.coord, 3*nucl_num*sizeof(double));
}
return QMCKL_SUCCESS;
}
@ -218,7 +260,7 @@ bool qmckl_nucleus_provided(const qmckl_context context) {
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_set_nucleus_num (qmckl_context context, const int64_t num);
qmckl_exit_code qmckl_set_nucleus_charge (qmckl_context context, const double* charge);
qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const double* coord);
qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const char transp, const double* coord);
#+end_src
#+NAME:pre2
@ -268,6 +310,13 @@ qmckl_exit_code
qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
<<pre2>>
if (charge == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_nucleus_charge",
"charge is a null pointer");
}
int64_t num;
qmckl_exit_code rc;
@ -304,15 +353,15 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_set_nucleus_coord(qmckl_context context, const double* coord) {
qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double* coord) {
<<pre2>>
int64_t num;
int64_t nucl_num;
qmckl_exit_code rc;
int32_t mask = 1 << 2;
rc = qmckl_get_nucleus_num(context, &num);
rc = qmckl_get_nucleus_num(context, &nucl_num);
if (rc != QMCKL_SUCCESS) return rc;
if (ctx->nucleus.coord != NULL) {
@ -321,7 +370,7 @@ qmckl_set_nucleus_coord(qmckl_context context, const double* coord) {
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = 3*num*sizeof(double);
mem_info.size = 3*nucl_num*sizeof(double);
assert(ctx->nucleus.coord == NULL);
@ -332,8 +381,14 @@ qmckl_set_nucleus_coord(qmckl_context context, const double* coord) {
"qmckl_set_nucleus_coord",
NULL);
}
ctx->nucleus.coord = memcpy(ctx->nucleus.coord, coord, 3*num*sizeof(double));
assert (ctx->nucleus.coord != NULL);
if (transp == 'N') {
rc = qmckl_transpose(context, 3, nucl_num,
coord, 3,
ctx->nucleus.coord, nucl_num);
if (rc != QMCKL_SUCCESS) return rc;
} else {
memcpy(ctx->nucleus.coord, coord, 3*nucl_num*sizeof(double));
}
<<post2>>
}
@ -342,22 +397,9 @@ qmckl_set_nucleus_coord(qmckl_context context, const double* coord) {
** Test
#+begin_src c :tangle (eval c_test)
/* Reference input data */
#define num ((int64_t) 9)
double charge[num] = { 6., 6., 6., 7., 7., 1., 1., 1., 1. };
double coord[3*num] =
{ 4.166279566732572e-01, -1.526183863767697e+00, 1.041604719335635e+00,
-1.903457631371503e+00, 2.242154435363994e+00, 6.550163404813796e-01,
-3.575005445908036e+00, -3.063638942318878e+00, 2.086739409279095e+00,
2.060062599100338e+00, -1.623431626827498e+00, -1.930074272670425e+00,
9.491495662916423e-01, 3.808343139803397e-01, 4.077482772289367e+00,
1.841031662652821e+00, -2.945591662994877e+00, -3.670011011125464e+00,
0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00,
0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00,
0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00};
const int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
/* --- */
@ -370,42 +412,50 @@ rc = qmckl_get_nucleus_num (context, &n);
assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_set_nucleus_num (context, num);
rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_nucleus_provided(context));
rc = qmckl_get_nucleus_num (context, &n);
assert(rc == QMCKL_SUCCESS);
assert(n == num);
assert(n == nucl_num);
double coord2[3*num];
double nucl_coord2[3*nucl_num];
rc = qmckl_get_nucleus_coord (context, coord2);
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_set_nucleus_coord (context, coord);
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]));
assert(rc == QMCKL_SUCCESS);
rc = qmckl_get_nucleus_coord (context, coord2);
assert(rc == QMCKL_SUCCESS);
for (size_t i=0 ; i<3*num ; ++i) {
assert( coord[i] == coord2[i] );
}
assert(!qmckl_nucleus_provided(context));
double charge2[num];
rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2);
assert(rc == QMCKL_SUCCESS);
for (size_t k=0 ; k<3 ; ++k) {
for (size_t i=0 ; i<nucl_num ; ++i) {
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
}
}
rc = qmckl_get_nucleus_charge(context, charge2);
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
assert(rc == QMCKL_SUCCESS);
for (size_t i=0 ; i<3*nucl_num ; ++i) {
assert( nucl_coord[i] == nucl_coord2[i] );
}
double nucl_charge2[nucl_num];
rc = qmckl_get_nucleus_charge(context, nucl_charge2);
assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_set_nucleus_charge(context, charge);
rc = qmckl_set_nucleus_charge(context, nucl_charge);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_get_nucleus_charge(context, charge2);
rc = qmckl_get_nucleus_charge(context, nucl_charge2);
assert(rc == QMCKL_SUCCESS);
for (size_t i=0 ; i<num ; ++i) {
assert( charge[i] == charge2[i] );
for (size_t i=0 ; i<nucl_num ; ++i) {
assert( nucl_charge[i] == nucl_charge2[i] );
}
assert(qmckl_nucleus_provided(context));
#+end_src
@ -578,12 +628,11 @@ qmckl_exit_code qmckl_compute_nn_distance (
assert(qmckl_nucleus_provided(context));
double distance[num*num];
rc = qmckl_get_nucleus_nn_distance(context, distance);
double distance[nucl_num*nucl_num];
rc = qmckl_get_nucleus_nn_distance(context, distance);
assert(distance[0] == 0.);
assert(distance[1] == distance[num]);
assert(fabs(distance[1]-4.164450441785663) < 1.e-12);
assert(distance[1] == distance[nucl_num]);
assert(fabs(distance[1]-2.070304721365169) < 1.e-12);
#+end_src
@ -698,7 +747,6 @@ integer function qmckl_compute_nucleus_repulsion_f(context, nucl_num, charge, nn
energy = energy + charge(i) * charge(j) / nn_distance(i,j)
end do
end do
print *, energy
end function qmckl_compute_nucleus_repulsion_f
#+end_src
@ -746,7 +794,7 @@ assert(qmckl_nucleus_provided(context));
double rep;
rc = qmckl_get_nucleus_repulsion(context, &rep);
assert(rep - 163.50434957121263 < 1.e-10);
assert(rep - 318.2309879436158 < 1.e-10);
#+end_src
@ -787,8 +835,6 @@ assert(rep - 163.50434957121263 < 1.e-10);
#+end_src
#+RESULTS:
| | color |
| | listings |
# -*- mode: org -*-

677
org/qmckl_tests.org Normal file
View File

@ -0,0 +1,677 @@
#+TITLE: Data for Tests
# -*- org-image-actual-width: 300 -*-
* CHBrClF
This test is the all-electron Hartree-Fock wave function of CHClBr,
in the aug-cc-pVTZ basis set. This is a non-symmetric molecule made
of 5 atoms, heavy and light one. The aug-cc-pVTZ basis set has both
diffuse and compact Gaussians, with large and small contractions,
and with a high maximum angular momentum.
[[./chbrclf.png]]
| Number of atoms | 5 |
| Number of alpha electrons | 34 |
| Number of beta electrons | 34 |
| Max number of primitives | 15 |
| Highest angular momentum | F |
| Atomic basis set | aug-cc-pVTZ |
| Nuclear repulsion energy | 318.2309879436158 |
| Number of primitives | 502 |
| Number of cartesian basis functions | 263 |
| Number of molecular orbitals | 224 |
| Hartree-Fock energy | -3169.90467157 Ha |
** XYZ coordinates
#+BEGIN_example
5
CHBrClF
C 0.580107 0.471341 0.411546
H 0.618322 0.595674 1.499355
F 0.786938 1.650849 -0.204021
Cl 1.850884 -0.689476 -0.067323
Br -1.218470 -0.187436 -0.028227
#+END_example
Nuclear coordinates are stored in atomic units in transposed format.
#+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_nucl_num ((int64_t) 5)
const double chbrclf_charge[chbrclf_nucl_num] = { 6., 1., 9., 17., 35. };
const double chbrclf_nucl_coord[3][chbrclf_nucl_num] =
{ { 1.096243353458458e+00, 1.168459237342663e+00, 1.487097297712132e+00, 3.497663849983889e+00, -2.302574592081335e+00 },
{ 8.907054016973815e-01, 1.125660720053393e+00, 3.119652484478797e+00, -1.302920810073182e+00, -3.542027060505035e-01 },
{ 7.777092280258892e-01, 2.833370314829343e+00, -3.855438138411500e-01, -1.272220319439064e-01, -5.334129934317614e-02 } };
#+end_src
** Atomic basis set
#+BEGIN_example
HYDROGEN
S 5
1 3.387000E+01 6.068000E-03
2 5.095000E+00 4.530800E-02
3 1.159000E+00 2.028220E-01
4 3.258000E-01 5.039030E-01
5 1.027000E-01 3.834210E-01
S 1
1 3.258000E-01 1.000000E+00
S 1
1 1.027000E-01 1.000000E+00
S 1
1 0.0252600 1.0000000
P 1
1 1.407000E+00 1.000000E+00
P 1
1 3.880000E-01 1.000000E+00
P 1
1 0.1020000 1.0000000
D 1
1 1.057000E+00 1.0000000
D 1
1 0.2470000 1.0000000
CARBON
S 10
1 8.236000E+03 5.310000E-04
2 1.235000E+03 4.108000E-03
3 2.808000E+02 2.108700E-02
4 7.927000E+01 8.185300E-02
5 2.559000E+01 2.348170E-01
6 8.997000E+00 4.344010E-01
7 3.319000E+00 3.461290E-01
8 9.059000E-01 3.937800E-02
9 3.643000E-01 -8.983000E-03
10 1.285000E-01 2.385000E-03
S 10
1 8.236000E+03 -1.130000E-04
2 1.235000E+03 -8.780000E-04
3 2.808000E+02 -4.540000E-03
4 7.927000E+01 -1.813300E-02
5 2.559000E+01 -5.576000E-02
6 8.997000E+00 -1.268950E-01
7 3.319000E+00 -1.703520E-01
8 9.059000E-01 1.403820E-01
9 3.643000E-01 5.986840E-01
10 1.285000E-01 3.953890E-01
S 1
1 9.059000E-01 1.000000E+00
S 1
1 1.285000E-01 1.000000E+00
S 1
1 0.0440200 1.0000000
P 5
1 1.871000E+01 1.403100E-02
2 4.133000E+00 8.686600E-02
3 1.200000E+00 2.902160E-01
4 3.827000E-01 5.010080E-01
5 1.209000E-01 3.434060E-01
P 1
1 3.827000E-01 1.000000E+00
P 1
1 1.209000E-01 1.000000E+00
P 1
1 0.0356900 1.0000000
D 1
1 1.097000E+00 1.000000E+00
D 1
1 3.180000E-01 1.000000E+00
D 1
1 0.1000000 1.0000000
F 1
1 7.610000E-01 1.0000000
F 1
1 0.2680000 1.0000000
FLUORINE
S 10
1 1.950000E+04 5.070000E-04
2 2.923000E+03 3.923000E-03
3 6.645000E+02 2.020000E-02
4 1.875000E+02 7.901000E-02
5 6.062000E+01 2.304390E-01
6 2.142000E+01 4.328720E-01
7 7.950000E+00 3.499640E-01
8 2.257000E+00 4.323300E-02
9 8.815000E-01 -7.892000E-03
10 3.041000E-01 2.384000E-03
S 10
1 1.950000E+04 -1.170000E-04
2 2.923000E+03 -9.120000E-04
3 6.645000E+02 -4.717000E-03
4 1.875000E+02 -1.908600E-02
5 6.062000E+01 -5.965500E-02
6 2.142000E+01 -1.400100E-01
7 7.950000E+00 -1.767820E-01
8 2.257000E+00 1.716250E-01
9 8.815000E-01 6.050430E-01
10 3.041000E-01 3.695120E-01
S 1
1 2.257000E+00 1.000000E+00
S 1
1 3.041000E-01 1.000000E+00
S 1
1 0.0915800 1.0000000
P 5
1 4.388000E+01 1.666500E-02
2 9.926000E+00 1.044720E-01
3 2.930000E+00 3.172600E-01
4 9.132000E-01 4.873430E-01
5 2.672000E-01 3.346040E-01
P 1
1 9.132000E-01 1.000000E+00
P 1
1 2.672000E-01 1.000000E+00
P 1
1 0.0736100 1.0000000
D 1
1 3.107000E+00 1.000000E+00
D 1
1 8.550000E-01 1.000000E+00
D 1
1 0.2920000 1.0000000
F 1
1 1.917000E+00 1.0000000
F 1
1 0.7240000 1.0000000
S 20
1 1.063900E+07 7.000000E-07
2 1.593400E+06 5.700000E-06
3 3.626100E+05 3.030000E-05
4 1.027000E+05 1.275000E-04
5 3.350100E+04 4.659000E-04
6 1.209300E+04 1.509600E-03
7 4.715900E+03 4.485200E-03
8 1.955600E+03 1.198350E-02
9 8.526100E+02 2.895710E-02
10 3.876700E+02 5.815660E-02
11 1.826800E+02 8.881330E-02
12 8.824500E+01 4.452440E-02
13 3.926300E+01 -2.060387E-01
14 1.923400E+01 -5.127017E-01
15 9.405700E+00 -1.509349E-01
16 4.160100E+00 6.789203E-01
17 1.899500E+00 5.817697E-01
18 6.047200E-01 4.675550E-02
19 3.011400E-01 -1.118250E-02
20 1.251500E-01 2.440200E-03
S 20
1 1.063900E+07 -2.000000E-07
2 1.593400E+06 -1.800000E-06
3 3.626100E+05 -9.300000E-06
4 1.027000E+05 -3.910000E-05
5 3.350100E+04 -1.428000E-04
6 1.209300E+04 -4.628000E-04
7 4.715900E+03 -1.375000E-03
8 1.955600E+03 -3.678400E-03
9 8.526100E+02 -8.898100E-03
10 3.876700E+02 -1.795290E-02
11 1.826800E+02 -2.757320E-02
12 8.824500E+01 -1.409530E-02
13 3.926300E+01 6.725610E-02
14 1.923400E+01 1.766928E-01
15 9.405700E+00 5.288610E-02
16 4.160100E+00 -3.075955E-01
17 1.899500E+00 -4.700658E-01
18 6.047200E-01 2.558761E-01
19 3.011400E-01 6.980341E-01
20 1.251500E-01 2.967256E-01
S 1
1 6.047200E-01 1.000000E+00
S 1
1 1.251500E-01 1.000000E+00
S 1
1 0.0455930 1.0000000
P 13
1 8.676500E+03 4.357000E-04
2 2.055900E+03 3.781500E-03
3 6.662300E+02 2.047820E-02
4 2.531000E+02 7.928340E-02
5 1.061200E+02 2.178473E-01
6 4.724200E+01 3.878585E-01
7 2.182500E+01 3.594350E-01
8 9.968400E+00 1.121995E-01
9 4.517100E+00 4.387400E-03
10 1.998200E+00 1.780900E-03
11 7.098800E-01 -4.576000E-04
12 2.814500E-01 2.122000E-04
13 1.020400E-01 -7.340000E-05
P 9
1 6.633000E+02 -6.521450E-04
2 1.568000E+02 -5.194450E-03
3 4.998000E+01 -2.469380E-02
4 1.842000E+01 -7.281670E-02
5 7.240000E+00 -1.340300E-01
6 2.922000E+00 -9.477420E-02
7 1.022000E+00 2.622890E-01
8 3.818000E-01 5.646670E-01
9 1.301000E-01 3.412500E-01
P 1
1 1.022000E+00 1.000000E+00
P 1
1 1.301000E-01 1.000000E+00
P 1
1 0.0419000 1.0000000
D 1
1 1.046000E+00 1.000000E+00
D 1
1 3.440000E-01 1.000000E+00
D 1
1 0.1350000 1.0000000
F 1
1 7.060000E-01 1.0000000
F 1
1 0.3120000 1.0000000
CHLORINE
S 15
1 4.561000E+05 4.929700E-05
2 6.833000E+04 3.830290E-04
3 1.555000E+04 2.008540E-03
4 4.405000E+03 8.385580E-03
5 1.439000E+03 2.947030E-02
6 5.204000E+02 8.783250E-02
7 2.031000E+02 2.114730E-01
8 8.396000E+01 3.653640E-01
9 3.620000E+01 3.408840E-01
10 1.583000E+01 1.021330E-01
11 6.334000E+00 3.116750E-03
12 2.694000E+00 1.057510E-03
13 9.768000E-01 -3.780000E-04
14 4.313000E-01 1.561360E-04
15 1.625000E-01 -5.141260E-05
S 15
1 4.561000E+05 -1.383040E-05
2 6.833000E+04 -1.072790E-04
3 1.555000E+04 -5.650830E-04
4 4.405000E+03 -2.361350E-03
5 1.439000E+03 -8.458860E-03
6 5.204000E+02 -2.596380E-02
7 2.031000E+02 -6.863620E-02
8 8.396000E+01 -1.418740E-01
9 3.620000E+01 -1.993190E-01
10 1.583000E+01 -1.956620E-02
11 6.334000E+00 4.997410E-01
12 2.694000E+00 5.637360E-01
13 9.768000E-01 7.903250E-02
14 4.313000E-01 -8.350910E-03
15 1.625000E-01 2.324560E-03
S 15
1 4.561000E+05 4.185460E-06
2 6.833000E+04 3.243950E-05
3 1.555000E+04 1.711050E-04
4 4.405000E+03 7.141760E-04
5 1.439000E+03 2.567050E-03
6 5.204000E+02 7.885520E-03
7 2.031000E+02 2.108670E-02
8 8.396000E+01 4.422640E-02
9 3.620000E+01 6.516700E-02
10 1.583000E+01 6.030120E-03
11 6.334000E+00 -2.064950E-01
12 2.694000E+00 -4.058710E-01
13 9.768000E-01 7.595580E-02
14 4.313000E-01 7.256610E-01
15 1.625000E-01 3.944230E-01
S 1
1 9.768000E-01 1.000000E+00
S 1
1 1.625000E-01 1.000000E+00
S 1
1 0.0591000 1.0000000
P 9
1 6.633000E+02 2.404480E-03
2 1.568000E+02 1.921480E-02
3 4.998000E+01 8.850970E-02
4 1.842000E+01 2.560200E-01
5 7.240000E+00 4.369270E-01
6 2.922000E+00 3.503340E-01
7 1.022000E+00 5.854950E-02
8 3.818000E-01 -4.584230E-03
9 1.301000E-01 2.269700E-03
P 9
1 6.633000E+02 -6.521450E-04
2 1.568000E+02 -5.194450E-03
3 4.998000E+01 -2.469380E-02
4 1.842000E+01 -7.281670E-02
5 7.240000E+00 -1.340300E-01
6 2.922000E+00 -9.477420E-02
7 1.022000E+00 2.622890E-01
8 3.818000E-01 5.646670E-01
9 1.301000E-01 3.412500E-01
P 1
1 1.022000E+00 1.000000E+00
P 1
1 1.301000E-01 1.000000E+00
P 1
1 0.0419000 1.0000000
D 1
1 1.046000E+00 1.000000E+00
D 1
1 3.440000E-01 1.000000E+00
D 1
1 0.1350000 1.0000000
F 1
1 7.060000E-01 1.0000000
F 1
1 0.3120000 1.0000000
BROMINE
S 20
1 1.063900E+07 5.900000E-06
2 1.593400E+06 4.610000E-05
3 3.626100E+05 2.422000E-04
4 1.027000E+05 1.022600E-03
5 3.350100E+04 3.711300E-03
6 1.209300E+04 1.197850E-02
7 4.715900E+03 3.469270E-02
8 1.955600E+03 8.912390E-02
9 8.526100E+02 1.934557E-01
10 3.876700E+02 3.209019E-01
11 1.826800E+02 3.299233E-01
12 8.824500E+01 1.494121E-01
13 3.926300E+01 1.499380E-02
14 1.923400E+01 -9.165000E-04
15 9.405700E+00 4.380000E-04
16 4.160100E+00 -2.398000E-04
17 1.899500E+00 7.360000E-05
18 6.047200E-01 -3.670000E-05
19 3.011400E-01 2.390000E-05
20 1.251500E-01 -5.600000E-06
S 20
1 1.063900E+07 -1.900000E-06
2 1.593400E+06 -1.450000E-05
3 3.626100E+05 -7.610000E-05
4 1.027000E+05 -3.210000E-04
5 3.350100E+04 -1.170900E-03
6 1.209300E+04 -3.796800E-03
7 4.715900E+03 -1.123070E-02
8 1.955600E+03 -2.992770E-02
9 8.526100E+02 -7.127060E-02
10 3.876700E+02 -1.403136E-01
11 1.826800E+02 -2.030763E-01
12 8.824500E+01 -9.609850E-02
13 3.926300E+01 3.558086E-01
14 1.923400E+01 5.921792E-01
15 9.405700E+00 2.215977E-01
16 4.160100E+00 1.376480E-02
17 1.899500E+00 8.395000E-04
18 6.047200E-01 -4.510000E-05
19 3.011400E-01 -8.500000E-06
20 1.251500E-01 -1.240000E-05
S 20
1 1.063900E+07 7.000000E-07
2 1.593400E+06 5.700000E-06
3 3.626100E+05 3.030000E-05
4 1.027000E+05 1.275000E-04
5 3.350100E+04 4.659000E-04
6 1.209300E+04 1.509600E-03
7 4.715900E+03 4.485200E-03
8 1.955600E+03 1.198350E-02
9 8.526100E+02 2.895710E-02
10 3.876700E+02 5.815660E-02
11 1.826800E+02 8.881330E-02
12 8.824500E+01 4.452440E-02
13 3.926300E+01 -2.060387E-01
14 1.923400E+01 -5.127017E-01
15 9.405700E+00 -1.509349E-01
16 4.160100E+00 6.789203E-01
17 1.899500E+00 5.817697E-01
18 6.047200E-01 4.675550E-02
19 3.011400E-01 -1.118250E-02
20 1.251500E-01 2.440200E-03
S 20
1 1.063900E+07 -2.000000E-07
2 1.593400E+06 -1.800000E-06
3 3.626100E+05 -9.300000E-06
4 1.027000E+05 -3.910000E-05
5 3.350100E+04 -1.428000E-04
6 1.209300E+04 -4.628000E-04
7 4.715900E+03 -1.375000E-03
8 1.955600E+03 -3.678400E-03
9 8.526100E+02 -8.898100E-03
10 3.876700E+02 -1.795290E-02
11 1.826800E+02 -2.757320E-02
12 8.824500E+01 -1.409530E-02
13 3.926300E+01 6.725610E-02
14 1.923400E+01 1.766928E-01
15 9.405700E+00 5.288610E-02
16 4.160100E+00 -3.075955E-01
17 1.899500E+00 -4.700658E-01
18 6.047200E-01 2.558761E-01
19 3.011400E-01 6.980341E-01
20 1.251500E-01 2.967256E-01
S 1
1 6.047200E-01 1.000000E+00
S 1
1 1.251500E-01 1.000000E+00
S 1
1 0.0455930 1.0000000
P 13
1 8.676500E+03 4.357000E-04
2 2.055900E+03 3.781500E-03
3 6.662300E+02 2.047820E-02
4 2.531000E+02 7.928340E-02
5 1.061200E+02 2.178473E-01
6 4.724200E+01 3.878585E-01
7 2.182500E+01 3.594350E-01
8 9.968400E+00 1.121995E-01
9 4.517100E+00 4.387400E-03
10 1.998200E+00 1.780900E-03
11 7.098800E-01 -4.576000E-04
12 2.814500E-01 2.122000E-04
13 1.020400E-01 -7.340000E-05
P 13
1 8.676500E+03 -1.748000E-04
2 2.055900E+03 -1.526300E-03
3 6.662300E+02 -8.339900E-03
4 2.531000E+02 -3.322030E-02
5 1.061200E+02 -9.541800E-02
6 4.724200E+01 -1.824026E-01
7 2.182500E+01 -1.558308E-01
8 9.968400E+00 1.867899E-01
9 4.517100E+00 5.427733E-01
10 1.998200E+00 3.873309E-01
11 7.098800E-01 4.530690E-02
12 2.814500E-01 -4.378400E-03
13 1.020400E-01 1.811100E-03
P 13
1 8.676500E+03 4.510000E-05
2 2.055900E+03 3.964000E-04
3 6.662300E+02 2.155500E-03
4 2.531000E+02 8.672000E-03
5 1.061200E+02 2.486800E-02
6 4.724200E+01 4.854720E-02
7 2.182500E+01 3.961560E-02
8 9.968400E+00 -6.057490E-02
9 4.517100E+00 -1.871699E-01
10 1.998200E+00 -1.377757E-01
11 7.098800E-01 2.928021E-01
12 2.814500E-01 5.760896E-01
13 1.020400E-01 3.078617E-01
P 1
1 7.098800E-01 1.000000E+00
P 1
1 1.020400E-01 1.000000E+00
P 1
1 0.0351420 1.0000000
D 8
1 4.038300E+02 1.473200E-03
2 1.211700E+02 1.267250E-02
3 4.634500E+01 5.804510E-02
4 1.972100E+01 1.705103E-01
5 8.862400E+00 3.185958E-01
6 3.996200E+00 3.845023E-01
7 1.763600E+00 2.737737E-01
8 7.061900E-01 7.439670E-02
D 1
1 7.061900E-01 1.000000E+00
D 1
1 2.639000E-01 1.000000E+00
D 1
1 0.1047000 1.0000000
F 1
1 5.515000E-01 1.0000000
F 1
1 0.2580000 1.0000000
#+END_example
** Electron coordinates
Electron coordinates are stored in atomic units in normal format.
#+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_elec_up_num ((int64_t) 34)
#define chbrclf_elec_dn_num ((int64_t) 34)
#define chbrclf_elec_num ((int64_t) 68)
#define chbrclf_walk_num ((int64_t) 2)
const double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
{-2.26995253563, -5.15737533569, -2.22940072417},
{ 3.51983380318, -1.08717381954, -1.19617708027},
{-1.66791832447, -3.11651110649, 2.11557179689},
{-2.54040765762, -6.29868507385, 1.97103276849},
{-2.29463744164, -3.35111081600, -5.44719845057},
{-2.78860569000, -3.85001629591, 1.48611024022},
{ 1.26378631592, 3.41475939751, -2.98826307058},
{ 1.09431362152, 8.47581565380, 7.57644295692},
{ 3.76009845734, -1.30891036987, -1.30899637938},
{-2.40264558792, -4.04087215662, 9.50866565108},
{ 3.04867124557, -6.51501715183, -4.97306495905},
{ 3.84830522537, -1.05451405048, -2.95348644257},
{ 3.50539922714, -1.34033131599, -4.16487485170},
{-2.73639702797, -4.54458445311, 4.83948200941},
{-2.10262560844, 4.50256705284, 8.65258097649},
{-2.21880722046, -1.73338234425, -9.46770235896},
{-1.88443505764, -3.78501087427, -4.88811969757},
{-2.49273109436, -8.57867524028, -3.68066996336},
{-3.13859176636, 1.89580932260, -7.63508498668},
{-2.14591693878, -6.56111717224, -6.69820383191},
{-1.92061448097, -1.09247815609, 6.60725891589},
{ 6.78668081760, 1.96723997593, 4.59519505501},
{ 3.13553071022, -1.15522086620, 5.73987923563},
{-2.29674005508, -3.97602945566, -8.58206078410},
{ 1.61597287655, 7.94150531292, 1.39395284653},
{ 9.63889718056, 3.76062178612, -2.30398878455},
{ 1.49050402641, 2.90106987953, -1.05920815468},
{ 8.01355421543, 2.98550319672, -1.37276327610},
{ 4.67240428925, -1.42258465290, -7.31541633606},
{ 4.78209877014, -1.97110056877, -6.36375367641},
{ 3.47065544128, -1.58680915833, 8.09270441532},
{ 2.78402256966, -1.61627101898, -1.14950299263},
{-2.43154764175, -4.92580950260, -5.94577729702},
{-2.07331848145, -8.07791411877, -5.79017937183},
{-2.20136833191, -2.79306620359, 1.49220023304},
{ 3.50646018982, -1.30311572552, -1.54289022088},
{-2.57634282112, -2.89503604174, -1.62051007152},
{-2.28945779800, -3.16228151321, 1.58045440912},
{-1.96759450436, -1.22897170484, 3.13766419888},
{-2.32720947266, -4.58756178617, -1.04388400912},
{ 1.34714412689, 3.28201150894, -3.74540209770},
{ 1.02136373520, 8.49682748317, 8.75190198421},
{ 3.80308532715, -9.79767143726, -7.25016415118},
{-1.72578215599, 5.16327172518, -1.34024426341},
{ 2.54812169075, -1.19696271420, -4.35636699200},
{ 3.44056987762, -1.42631483078, -1.80410727859},
{ 3.56901502609, -1.25196957588, 2.14892253280},
{-2.25152993202, -3.58026176691, -2.36085981131},
{-1.81981575489, -1.61404407024, 6.01518213749},
{-2.34611868858, 5.45890212059, 1.05074942112},
{-2.48747754097, 3.01646441221, -2.20733918250},
{-2.08608031273, -4.99503910542, 1.22879549861},
{-2.62009620667, -4.38899755478, -2.94447898865},
{-2.46968364716, -2.14957594872, -4.44929867983},
{-2.27588725090, -4.03139829636, -1.34325772524},
{ 2.07814240456, 3.53174304962, 4.32420790195},
{ 3.19689464569, -1.74846553802, -9.51488316059},
{-1.77437961102, 8.71710777282, 7.98717916012},
{-2.43852794170, 1.01102793217, 1.67076694965},
{ 1.68815839291, 2.98291635513, -3.98489713669},
{ 6.72981083393, 3.35125422478, -8.33267033100},
{ 1.64096879959, 3.26126050949, -6.12493693829},
{ 3.77453780174, 4.46122527122, 6.66481316090},
{ 3.43319153786, -1.30005681515, 3.92319053411},
{ 2.63329458237, -1.30157423019, -8.17687213421},
{ 3.57572197914, -1.07295131683, -4.24419552088},
{-2.67209243774, -1.46084114909, -1.16768456995},
{-2.09756040573, -9.31840538979, -3.85717511177}},
{
{-2.34410619736, -3.20016115904, -1.53496759012},
{ 3.17996025085, -1.40260577202, 1.49473607540},
{-2.23076605797, -2.83948600292, 9.49927791953},
{-2.43097519875, -8.68766680360, 1.60800144076},
{-2.30478429794, -3.56340646744, -4.09480594099},
{-2.14133548737, -1.02651178837, 4.94684696198},
{ 1.62508022785, 2.60330677032, -8.47915709019},
{ 1.27408051491, 3.01226794720, 4.51113164425},
{ 3.35605812073, -1.12264251709, -3.33058685064},
{-2.37143301964, -5.74941754341, 8.54486040771},
{ 3.18820738792, -1.45322322845, -2.11916580796},
{ 3.41001844406, -1.34255969524, -1.54219895601},
{ 4.52576208115, -6.47054672241, -2.16511666775},
{-2.40094542503, -7.25721180439, -1.55527725816},
{-2.77491641045, -1.10882985592, 5.76599717140},
{-2.20180344582, -1.91131502390, 2.21937447786},
{-2.13283038139, -2.67622411251, -3.17741572857},
{-2.18208360672, 5.69592237473, -2.07313925028},
{-2.77465915680, -5.78670740128, 4.42580580711},
{-1.85710799694, -7.07677602768, 1.04370221496},
{-2.38139748573, -4.66007351875, -9.08390283585},
{ 2.70240306854, 4.33306598663, -4.81943219900},
{ 2.12172913551, -1.01243197918, 1.90536692739},
{-2.59672832489, 1.63385756314, -4.87916678190},
{ 9.92364227772, 1.40893876553, 1.16456234455},
{ 1.39175999165, 3.11557602882, -4.44381356239},
{ 2.11633038521, 2.02847170830, -1.00864779949},
{ 1.14409208298, 3.74614620209, -7.69796907901},
{ 3.99155473709, -1.15835893154, -5.75888492167},
{ 3.81746459007, -1.76095283031, 3.65874171257},
{ 2.39833283424, -1.97481775284, 1.68805599213},
{ 3.50797653198, -9.54507589340, -7.73615688086},
{-2.22397685051, -2.59196788073, -5.47018386424},
{-2.05891585350, 5.35349249840, 8.92746448517},
{-2.42279815674, -4.47994381189, 4.74890284240},
{ 3.47718238831, -1.31481623650, -1.13119445741},
{-2.13573265076, -3.77991527319, 9.89178344607},
{-2.39205574989, -4.24590885639, -2.14120149612},
{-2.32959675789, -1.04270493612, -2.64487534761},
{-2.28894376755, -3.51045638323, -4.60519827902},
{ 1.60694050789, 3.09509325027, -3.17743927240},
{ 8.79046201706, 1.23586606979, 1.10633921623},
{ 3.66632819176, -7.73513436317, -2.82783180475},
{-1.56432127953, -8.28551828861, -1.27556353807},
{ 3.64514565468, -8.48878860474, 1.50680422783},
{ 3.56896424294, -1.43446743488, 2.74687930942},
{ 3.87763309479, -1.23341560364, -8.10135483742},
{-2.39496254921, -3.45572710037, -4.26582060754},
{-2.46606898308, -7.99975514412, 2.00696870685},
{-2.78703904152, -5.71972310543, -1.65262192488},
{-2.10356879234, -5.14238119124, -1.54197901487},
{-1.46284854412, 6.09897315502, -8.87724041939},
{-2.40337014198, 4.84354734421, 3.36634337902},
{-2.31666541100, -3.93751084805, -5.00837624073},
{-2.69825482368, 1.31541609764, -2.08565697074},
{ 9.76799368858, 2.24494481087, 6.91881835461},
{ 2.17129302025, -1.59818923473, 2.69582271576},
{-1.90924882889, 1.96396946907, 1.97196662426},
{ 1.54570734501, 9.02010202408, 8.17995429039},
{ 1.24686288834, 3.31178450584, 1.26904413104},
{ 2.53851819038, 3.38208723068, -4.56276416779},
{ 9.43495273590, 3.29948759079, -1.81205761433},
{ 3.28666305542, -1.16521859169, 6.84504806995},
{ 4.27903270721, 7.15266764164, 1.18705637753},
{ 3.30623006821, -1.17509567738, -2.75256365538},
{ 4.33063077927, -6.61120176315, 1.08258962631},
{-3.12304520607, 4.37339305878, 1.31159663200},
{-2.16836428642, -6.58241450787, -1.20764113963}}
};
#+END_src

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#+TITLE: Utility functions
#+SETUPFILE: ../tools/theme.setup
#+INCLUDE: ../tools/lib.org
* Headers :noexport:
#+begin_src elisp :noexport :results none
(org-babel-lob-ingest "../tools/lib.org")
#+end_src
#+begin_src c :comments link :tangle (eval c_test) :noweb yes
#include "qmckl.h"
#include "assert.h"
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif
int main() {
qmckl_context context;
context = qmckl_context_create();
#+end_src
* Matrix operations
** ~qmckl_transpose~
Transposes a matrix: $B_{ji} = A_{ij}$
#+NAME: qmckl_transpose_args
| qmckl_context | context | in | Global state |
| int64_t | m | in | Number of rows of the input matrix |
| int64_t | n | in | Number of columns of the input matrix |
| double | A[][lda] | in | Array containing the $m \times n$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | out | Array containing the $n \times m$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
*** Requirements
- ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~m > 0~
- ~n > 0~
- ~lda >= m~
- ~ldb >= n~
- ~A~ is allocated with at least $m \times n \times 8$ bytes
- ~B~ is allocated with at least $n \times m \times 8$ bytes
*** C header
#+CALL: generate_c_header(table=qmckl_transpose_args,rettyp="qmckl_exit_code",fname="qmckl_transpose")
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_transpose (
const qmckl_context context,
const int64_t m,
const int64_t n,
const double* A,
const int64_t lda,
double* const B,
const int64_t ldb );
#+end_src
*** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_transpose_f(context, m, n, A, LDA, B, LDB) &
result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
integer*8 , intent(in) :: m, n
integer*8 , intent(in) :: lda
real*8 , intent(in) :: A(lda,*)
integer*8 , intent(in) :: ldb
real*8 , intent(out) :: B(ldb,*)
integer*8 :: i,j
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (m <= 0_8) then
info = QMCKL_INVALID_ARG_2
return
endif
if (n <= 0_8) then
info = QMCKL_INVALID_ARG_3
return
endif
if (LDA < m) then
info = QMCKL_INVALID_ARG_5
return
endif
if (LDB < n) then
info = QMCKL_INVALID_ARG_7
return
endif
do j=1,m
do i=1,n
B(i,j) = A(j,i)
end do
end do
end function qmckl_transpose_f
#+end_src
*** C interface :noexport:
#+CALL: generate_c_interface(table=qmckl_transpose_args,rettyp="qmckl_exit_code",fname="qmckl_transpose")
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_transpose &
(context, m, n, A, lda, B, ldb) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n
real (c_double ) , intent(in) :: A(lda,*)
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(out) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
integer(c_int32_t), external :: qmckl_transpose_f
info = qmckl_transpose_f &
(context, m, n, A, lda, B, ldb)
end function qmckl_transpose
#+end_src
#+CALL: generate_f_interface(table=qmckl_transpose_args,rettyp="qmckl_exit_code",fname="qmckl_transpose")
#+RESULTS:
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_transpose &
(context, m, n, A, lda, B, ldb) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n
real (c_double ) , intent(in) :: A(lda,*)
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(out) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
end function qmckl_transpose
end interface
#+end_src
*** Test :noexport:
#+begin_src f90 :tangle (eval f_test)
integer(qmckl_exit_code) function test_qmckl_transpose(context) bind(C)
use qmckl
implicit none
integer(qmckl_context), intent(in), value :: context
double precision, allocatable :: A(:,:), B(:,:)
integer*8 :: m, n, LDA, LDB
integer*8 :: i,j
double precision :: x
m = 5
n = 6
LDA = m+3
LDB = n+1
allocate( A(LDA,n), B(LDB,m) )
A = 0.d0
B = 0.d0
do j=1,n
do i=1,m
A(i,j) = -10.d0 + dble(i+j)
end do
end do
test_qmckl_transpose = qmckl_transpose(context, m, n, A, LDA, B, LDB)
if (test_qmckl_transpose /= QMCKL_SUCCESS) return
test_qmckl_transpose = QMCKL_FAILURE
x = 0.d0
do j=1,n
do i=1,m
x = x + (A(i,j)-B(j,i))**2
end do
end do
if (dabs(x) <= 1.d-15) then
test_qmckl_transpose = QMCKL_SUCCESS
endif
deallocate(A,B)
end function test_qmckl_transpose
#+end_src
#+begin_src c :comments link :tangle (eval c_test)
qmckl_exit_code test_qmckl_transpose(qmckl_context context);
assert(QMCKL_SUCCESS == test_qmckl_transpose(context));
#+end_src
* End of files :noexport:
#+begin_src c :comments link :tangle (eval c_test)
assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
return 0;
}
#+end_src
# -*- mode: org -*-
# vim: syntax=c

2
org/table_of_contents
View File

@ -7,3 +7,5 @@ qmckl_nucleus.org
qmckl_electron.org
qmckl_ao.org
qmckl_distance.org
qmckl_utils.org
qmckl_tests.org