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Merge branch 'TREX-CoE-master'

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This commit is contained in:
Aurélien Delval 2021-07-23 12:27:41 +02:00
commit b1699d58c9
12 changed files with 6846 additions and 228 deletions
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5
.github/workflows/test-build.yml vendored
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@ -23,6 +23,11 @@ jobs:
make -j 8 make -j 8
make -j check make -j check
make distcheck make distcheck
- name: Archive test log file
uses: actions/upload-artifact@v2
with:
name: test-suite.log
path: test-suite.log
# x86_macos: # x86_macos:
# #

3
Makefile.am
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@ -57,7 +57,7 @@ test_qmckl_f = tests/qmckl_f.f90
test_qmckl_fo = tests/qmckl_f.o test_qmckl_fo = tests/qmckl_f.o
src_qmckl_f = src/qmckl_f.f90 src_qmckl_f = src/qmckl_f.f90
src_qmckl_fo = src/qmckl_f.o src_qmckl_fo = src/qmckl_f.o
header_tests = tests/chbrclf.h header_tests = tests/chbrclf.h tests/n2.h
fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/ fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
dist_fortran_DATA = $(qmckl_f) dist_fortran_DATA = $(qmckl_f)
@ -177,6 +177,7 @@ $(htmlize_el):
tests/chbrclf.h: $(qmckl_h) tests/chbrclf.h: $(qmckl_h)
tests/n2.h: $(qmckl_h)
generated.mk: $(ORG_FILES) generated.mk: $(ORG_FILES)
$(PYTHON) $(srcdir)/tools/build_makefile.py $(PYTHON) $(srcdir)/tools/build_makefile.py

15
configure.ac
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@ -98,7 +98,6 @@ AC_CHECK_LIB([pthread], [pthread_create])
# CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}" # CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}"
#fi #fi
## BLAS ## BLAS
#AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])]) #AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
@ -244,13 +243,13 @@ ${PACKAGE_NAME} Version ${PACKAGE_VERSION} ${QMCKL_DEVEL}
Prefix: '${prefix}'. Prefix: '${prefix}'.
CC..........: ${CC} CC..............: ${CC}
CPPFLAGS....: ${CPPFLAGS} CPPFLAGS........: ${CPPFLAGS}
CFLAGS......: ${CFLAGS} CFLAGS..........: ${CFLAGS}
FC..........: ${FC} FC..............: ${FC}
FCLAGS......: ${FCFLAGS} FCLAGS..........: ${FCFLAGS}
LDFLAGS:....: ${LDFLAGS} LDFLAGS:........: ${LDFLAGS}
LIBS........: ${LIBS} LIBS............: ${LIBS}
Package features: Package features:
${ARGS} ${ARGS}

1222
org/qmckl_ao.org
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2
org/qmckl_context.org
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@ -31,6 +31,7 @@ int main() {
#include "qmckl_nucleus_private_type.h" #include "qmckl_nucleus_private_type.h"
#include "qmckl_electron_private_type.h" #include "qmckl_electron_private_type.h"
#include "qmckl_ao_private_type.h" #include "qmckl_ao_private_type.h"
#include "qmckl_jastrow_private_type.h"
#include "qmckl_nucleus_private_func.h" #include "qmckl_nucleus_private_func.h"
#include "qmckl_electron_private_func.h" #include "qmckl_electron_private_func.h"
#include "qmckl_ao_private_func.h" #include "qmckl_ao_private_func.h"
@ -118,6 +119,7 @@ typedef struct qmckl_context_struct {
qmckl_nucleus_struct nucleus; qmckl_nucleus_struct nucleus;
qmckl_electron_struct electron; qmckl_electron_struct electron;
qmckl_ao_basis_struct ao_basis; qmckl_ao_basis_struct ao_basis;
qmckl_jastrow_struct jastrow;
/* To be implemented: /* To be implemented:
qmckl_mo_struct mo; qmckl_mo_struct mo;

2
org/qmckl_distance.org
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@ -1004,7 +1004,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
if (transb == 'N' .or. transb == 'n') then if (transb == 'N' .or. transb == 'n') then
continue continue
else if (transa == 'T' .or. transa == 't') then else if (transb == 'T' .or. transb == 't') then
transab = transab + 2 transab = transab + 2
else else
transab = -100 transab = -100

79
org/qmckl_electron.org
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@ -63,30 +63,29 @@ int main() {
The following data stored in the context: The following data stored in the context:
| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data | | ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
| ~num~ | ~int64_t~ | Total number of electrons | | ~num~ | ~int64_t~ | Total number of electrons |
| ~up_num~ | ~int64_t~ | Number of up-spin electrons | | ~up_num~ | ~int64_t~ | Number of up-spin electrons |
| ~down_num~ | ~int64_t~ | Number of down-spin electrons | | ~down_num~ | ~int64_t~ | Number of down-spin electrons |
| ~walk_num~ | ~int64_t~ | Number of walkers | | ~walk_num~ | ~int64_t~ | Number of walkers |
| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor | | ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
| ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor | | ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor |
| ~provided~ | ~bool~ | If true, ~electron~ is valid | | ~provided~ | ~bool~ | If true, ~electron~ is valid |
| ~coord_new~ | ~double[walk_num][3][num]~ | New set of electron coordinates | | ~coord_new~ | ~double[walk_num][3][num]~ | New set of electron coordinates |
| ~coord_old~ | ~double[walk_num][3][num]~ | Old set of electron coordinates | | ~coord_old~ | ~double[walk_num][3][num]~ | Old set of electron coordinates |
| ~coord_new_date~ | ~uint64_t~ | Last modification date of the coordinates | | ~coord_new_date~ | ~uint64_t~ | Last modification date of the coordinates |
| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances | | ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | | ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances | | ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
| ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | | ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron rescaled distances | | ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron rescaled distances |
| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | | ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives | | ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives |
| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives | | ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | | ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives | | ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives | | ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
** Data structure ** Data structure
@ -860,6 +859,20 @@ for (int64_t i=0 ; i<3*elec_num ; ++i) {
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance); qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance);
#+end_src #+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_electron_ee_distance(context, distance) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double ) , intent(out) :: distance(*)
end function
end interface
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance) qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance)
{ {
@ -1552,7 +1565,6 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
#+end_src #+end_src
** Electron-nucleus distances ** Electron-nucleus distances
*** Get *** Get
@ -1561,6 +1573,19 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance); qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance);
#+end_src #+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_electron_en_distance(context, distance) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double ) , intent(out) :: distance(*)
end function
end interface
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+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 qmckl_get_electron_en_distance(qmckl_context context, double* distance)
{ {
@ -2113,12 +2138,12 @@ assert(fabs(en_distance_rescaled[1][0][1] - 0.9584331688679852) < 1.e-12);
The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$ The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$
needs to be perturbed with respect to the nuclear coordinates. needs to be perturbed with respect to the nuclear coordinates.
This data is stored in the ~en_distance_rescaled_deriv_e~ tensor. The This data is stored in the ~en_distance_rescaled_deriv_e~ tensor. The
The first three elements of this three index tensor ~[4][num][num]~ gives the The first three elements of this three index tensor ~[4][nucl_num][elec_num]~ gives the
derivatives in the x, y, and z directions $dx, dy, dz$ and the last index derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$. gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$.
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e); qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e);
#+end_src #+end_src

5508
org/qmckl_jastrow.org Normal file
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198
org/qmckl_tests.org
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@ -38,7 +38,7 @@ Br -1.218470 -0.187436 -0.028227
#+END_example #+END_example
Nuclear coordinates are stored in atomic units in transposed format. Nuclear coordinates are stored in atomic units in transposed format.
#+begin_src c :tangle ../tests/chbrclf.h #+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_nucl_num ((int64_t) 5) #define chbrclf_nucl_num ((int64_t) 5)
@ -526,15 +526,16 @@ F 1
#+begin_src c :tangle ../tests/chbrclf.h #+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_shell_num 72 #define chbrclf_shell_num 72
#define chbrclf_prim_num 297 #define chbrclf_prim_num 297
#define chbrclf_ao_num 263
int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 27, 53}; int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 37, 53};
int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19}; int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19};
int32_t chbrclf_basis_shell_ang_mom[chbrclf_shell_num] = int32_t chbrclf_basis_shell_ang_mom[chbrclf_shell_num] =
{0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0, {0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0,
0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1,
2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3}; 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3};
int64_t chbrclf_basis_shell_prim_num[chbrclf_shell_num] = int64_t chbrclf_basis_shell_prim_num[chbrclf_shell_num] =
{10, 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 10, {10, 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 10,
@ -553,7 +554,38 @@ double chbrclf_basis_shell_factor[chbrclf_shell_num] =
{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., {1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.}; 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
double chbrclf_basis_ao_factor[chbrclf_ao_num] =
{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1.};
int64_t chbrclf_basis_ao_shell[chbrclf_ao_num] =
{0, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 9, 9, 10, 10, 10,
10, 10, 10, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13,
13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20,
20, 20, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 23, 24, 25, 26, 27, 28,
28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 32, 32, 32, 33, 33, 33,
33, 33, 33, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36,
36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 43, 44, 44,
44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49,
49, 49, 50, 50, 50, 50, 50, 50, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 52, 52,
52, 52, 52, 52, 52, 52, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 60, 60, 61, 61,
61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 66, 66, 66, 67,
67, 67, 67, 67, 67, 68, 68, 68, 68, 68, 68, 69, 69, 69, 69, 69, 69, 70, 70, 70,
70, 70, 70, 70, 70, 70, 70, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71};
double chbrclf_basis_exponent[chbrclf_prim_num] = double chbrclf_basis_exponent[chbrclf_prim_num] =
{8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02, {8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02,
@ -1013,3 +1045,159 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
#+END_src #+END_src
* N2
This test is mainly for the Jastrow factor and was supplied by
Ramon Panades Baruetta. The coordinates and Jastrow coefficients
have been taken from his fork of IRPJast. The core electrons are
treated by pseudopotentials thus excluded from the actual calculation.
| Number of atoms | 2 |
| Number of alpha electrons | 5 |
| Number of beta electrons | 5 |
| Number of core electrons | 4 |
** XYZ coordinates
#+BEGIN_example
2
N2
N 0.000000 0.000000 0.000000
N 0.000000 0.000000 2.059801
#+END_example
Nuclear coordinates are stored in atomic units in transposed format.
#+begin_src c :tangle ../tests/n2.h
#define n2_nucl_num ((int64_t) 2)
double n2_charge[n2_nucl_num] = { 5., 5.};
double n2_nucl_coord[3][n2_nucl_num] =
{ {0.000000, 0.000000 },
{0.000000, 0.000000 },
{0.000000, 2.059801 } };
#+end_src
** Electron coordinates
Electron coordinates are stored in atomic units in normal format.
#+begin_src c :tangle ../tests/n2.h
#define n2_elec_up_num ((int64_t) 5)
#define n2_elec_dn_num ((int64_t) 5)
#define n2_elec_num ((int64_t) 10)
#define n2_walk_num ((int64_t) 1)
double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
{-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
{-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
{ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
{-0.108090166832043 , 0.189161729653261 , 2.15398313919894},
{ 0.397978144318712 , -0.254277292595981 , 2.54553335476344}}};
#+end_src
** Jastrow related data
This test is mainly for the Jastrow factor and was supplied by
Ramon Panades Baruetta.
#+begin_src c :tangle ../tests/n2.h
/* Jastrow related */
#define n2_type_nucl_num ((int64_t) 1)
#define n2_aord_num ((int64_t) 5)
#define n2_bord_num ((int64_t) 5)
#define n2_cord_num ((int64_t) 23)
#define n2_dim_cord_vec ((int64_t) 23)
int64_t n2_type_nucl_vector[n2_nucl_num] = {
1,
1};
double n2_aord_vector[n2_aord_num + 1][n2_type_nucl_num] = {
{ 0. },
{ 0. },
{-0.380512},
{-0.157996},
{-0.031558},
{ 0.021512}};
double n2_bord_vector[n2_bord_num + 1] = {
0.5 ,
0.15366 ,
0.0672262 ,
0.02157 ,
0.0073096 ,
0.002866 };
double n2_cord_vector[n2_cord_num][n2_type_nucl_num] = {
{ 5.717020e-01},
{-5.142530e-01},
{-5.130430e-01},
{ 9.486000e-03},
{-4.205000e-03},
{ 4.263258e-01},
{ 8.288150e-02},
{ 5.118600e-03},
{-2.997800e-03},
{-5.270400e-03},
{-7.500000e-05},
{-8.301650e-02},
{ 1.454340e-02},
{ 5.143510e-02},
{ 9.250000e-04},
{-4.099100e-03},
{ 4.327600e-03},
{-1.654470e-03},
{ 2.614000e-03},
{-1.477000e-03},
{-1.137000e-03},
{-4.010475e-02},
{ 6.106710e-03}};
double n2_cord_vector_full[n2_dim_cord_vec][n2_nucl_num] = {
{ 5.717020e-01, 5.717020e-01},
{-5.142530e-01, -5.142530e-01},
{-5.130430e-01, -5.130430e-01},
{ 9.486000e-03, 9.486000e-03},
{-4.205000e-03, -4.205000e-03},
{ 4.263258e-01, 4.263258e-01},
{ 8.288150e-02, 8.288150e-02},
{ 5.118600e-03, 5.118600e-03},
{-2.997800e-03, -2.997800e-03},
{-5.270400e-03, -5.270400e-03},
{-7.500000e-05, -7.500000e-05},
{-8.301650e-02, -8.301650e-02},
{ 1.454340e-02, 1.454340e-02},
{ 5.143510e-02, 5.143510e-02},
{ 9.250000e-04, 9.250000e-04},
{-4.099100e-03, -4.099100e-03},
{ 4.327600e-03, 4.327600e-03},
{-1.654470e-03, -1.654470e-03},
{ 2.614000e-03, 2.614000e-03},
{-1.477000e-03, -1.477000e-03},
{-1.137000e-03, -1.137000e-03},
{-4.010475e-02, -4.010475e-02},
{ 6.106710e-03, 6.106710e-03}};
double n2_lkpm_of_cindex[4][n2_dim_cord_vec] = {
{1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3},
{1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0},
{4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1},
{2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}};
#+end_src
# -*- mode: org -*-
# vim: syntax=c

1
org/table_of_contents
View File

@ -6,6 +6,7 @@ qmckl_numprec.org
qmckl_nucleus.org qmckl_nucleus.org
qmckl_electron.org qmckl_electron.org
qmckl_ao.org qmckl_ao.org
qmckl_jastrow.org
qmckl_distance.org qmckl_distance.org
qmckl_utils.org qmckl_utils.org
qmckl_tests.org qmckl_tests.org

33
tools/build_qmckl_h.sh
View File

@ -43,29 +43,29 @@ cat << EOF > ${OUTPUT}
* ------------------------------------------ * ------------------------------------------
* QMCkl - Quantum Monte Carlo kernel library * QMCkl - Quantum Monte Carlo kernel library
* ------------------------------------------ * ------------------------------------------
* *
* Documentation : https://trex-coe.github.io/qmckl * Documentation : https://trex-coe.github.io/qmckl
* Issues : https://github.com/trex-coe/qmckl/issues * Issues : https://github.com/trex-coe/qmckl/issues
* *
* BSD 3-Clause License * BSD 3-Clause License
* *
* Copyright (c) 2020, TREX Center of Excellence * Copyright (c) 2020, TREX Center of Excellence
* All rights reserved. * All rights reserved.
* *
* Redistribution and use in source and binary forms, with or without * Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met: * modification, are permitted provided that the following conditions are met:
* *
* 1. Redistributions of source code must retain the above copyright notice, this * 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer. * list of conditions and the following disclaimer.
* *
* 2. Redistributions in binary form must reproduce the above copyright notice, * 2. Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation * this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution. * and/or other materials provided with the distribution.
* *
* 3. Neither the name of the copyright holder nor the names of its * 3. Neither the name of the copyright holder nor the names of its
* contributors may be used to endorse or promote products derived from * contributors may be used to endorse or promote products derived from
* this software without specific prior written permission. * this software without specific prior written permission.
* *
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
* AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
* IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
@ -76,15 +76,19 @@ cat << EOF > ${OUTPUT}
* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
* OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
* *
* *
* *
* *
*/ */
#ifndef __QMCKL_H__ #ifndef __QMCKL_H__
#define __QMCKL_H__ #define __QMCKL_H__
#ifdef __cplusplus
extern "C" {
#endif
#include <stdlib.h> #include <stdlib.h>
#include <stdint.h> #include <stdint.h>
#include <stdbool.h> #include <stdbool.h>
@ -92,7 +96,7 @@ EOF
for i in ${HEADERS} for i in ${HEADERS}
do do
header=${srcdir}/src/$i header=${srcdir}/src/$i
if [[ -f $header ]] ; then if [[ -f $header ]] ; then
echo "/* $header */" >> ${OUTPUT} echo "/* $header */" >> ${OUTPUT}
cat $header >> ${OUTPUT} cat $header >> ${OUTPUT}
@ -100,6 +104,9 @@ do
done done
cat << EOF >> ${OUTPUT} cat << EOF >> ${OUTPUT}
#ifdef __cplusplus
}
#endif
#endif #endif
EOF EOF

6
tools/lib.org
View File

@ -96,7 +96,6 @@ def parse_table(table):
return result return result
#+END_SRC #+END_SRC
*** Generates a C header *** Generates a C header
#+NAME: generate_c_header #+NAME: generate_c_header
@ -124,13 +123,11 @@ for d in parse_table(table):
results += [ f" {const}{c_type} {name}" ] results += [ f" {const}{c_type} {name}" ]
results=',\n'.join(results) results=',\n'.join(results)
template = f"""{rettyp} {fname} ( template = f"""{rettyp} {fname} (\n{results} ); """
{results} ); """
return template return template
#+END_SRC #+END_SRC
*** Generates a C interface to the Fortran function *** Generates a C interface to the Fortran function
#+NAME: generate_c_interface #+NAME: generate_c_interface
@ -259,3 +256,4 @@ return results
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
#+end_src #+end_src