TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-30 00:44:52 +02:00
Code Issues Projects Releases Wiki Activity

Merge branch 'TREX-CoE:master' into master

Browse Source
This commit is contained in:
vijay 2022-01-11 15:13:46 +01:00 committed by GitHub
commit 7ee0b74e6a
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
30 changed files with 123067 additions and 128037 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
.github/workflows/test-build.yml vendored
View File

@ -20,8 +20,9 @@ jobs:
- name: Install trexio
run: |
export VERSION=1.1.0
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
export TAG=v2.1.0
export VERSION=2.1.0
wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
tar -zxf trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=/usr

2
.github/workflows/vfc_test_workflow.yml vendored
View File

@ -29,7 +29,7 @@ jobs:
- name: Install trexio
run: |
export VERSION=1.1.0
export VERSION=2.1.0
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
tar -zxf trexio-${VERSION}.tar.gz
cd trexio-${VERSION}

28
Makefile.am
View File

@ -64,7 +64,7 @@ AM_CPPFLAGS += -DQMCKL_TEST_DIR=\"$(QMCKL_TEST_DIR)\"
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) $(header_tests)
src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES)
CLEANFILES+=$(test_qmckl_fo) $(src_qmckl_fo) $(test_qmckl_o) $(src_qmckl_o) $(FH_TYPE_FILES) $(FH_FUNC_FILES)
@ -76,20 +76,17 @@ ln_s_verbose = $(ln_s_verbose_@AM_V@)
ln_s_verbose_ = $(ln_s_verbose_@AM_DEFAULT_V@)
ln_s_verbose_0 = @echo " LN_S $<";
htmldir = share/doc/qmckl/html
textdir = share/doc/qmckl/text
htmlize_el=$(htmldir)/htmlize.el
htmldir = $(docdir)/html
textdir = $(docdir)/text
htmldir_loc = share/doc/qmckl/html
textdir_loc = share/doc/qmckl/text
htmlize_el = $(htmldir_loc)/htmlize.el
dist_html_DATA = $(HTML_FILES) \
$(htmldir)/index.html \
$(htmldir)/qmckl.css
share/doc/qmckl/html/qmckl.css \
share/doc/qmckl/html/index.html
dist_text_DATA = $(TEXT_FILES)
$(htmldir)/index.html: $(htmldir)/README.html
$(ln_s_verbose)cd $(htmldir)/ && \
rm -rf index.html && \
$(LN_S) README.html index.html
html-local: $(dist_html_DATA)
text: $(dist_text_DATA)
@ -99,16 +96,15 @@ doc: html text
if QMCKL_DEVEL
if VFC_CI
AM_LDFLAGS=-lvfc_probes -lvfc_probes_f
endif
dist_src_DATA = $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES) $(test_qmckl_f)
EXTRA_DIST += $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES) $(test_qmckl_f)
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) $(src_qmckl_f) $(test_qmckl_f) $(qmckl_h) $(header_tests)
CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(src_qmckl_f) $(test_qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) $(htmldir)/index.html $(EXPORTED_FILES) $(header_tests)
CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(src_qmckl_f) $(test_qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) $(EXPORTED_FILES) $(header_tests)
EXTRA_DIST += \
tools/build_doc.sh \
@ -156,8 +152,8 @@ $(src_qmckl_f): $(FH_FUNC_FILES) $(FH_TYPE_FILES)
$(cat_h_verbose)top_builddir=$(abs_top_builddir) srcdir=$(abs_srcdir) src_qmckl_f=$(src_qmckl_f) $(srcdir)/tools/build_qmckl_f.sh
$(htmlize_el):
$(MKDIR_P) $(htmldir)
$(MKDIR_P) $(textdir)
$(MKDIR_P) $(htmldir_loc)
$(MKDIR_P) $(textdir_loc)
abs_srcdir=$(abs_srcdir) $(srcdir)/tools/install_htmlize.sh $(htmlize_el)
tests/chbrclf.h: $(qmckl_h)

1
configure.ac
View File

@ -75,6 +75,7 @@ AC_PROG_CC
m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
AC_PROG_CC_C_O
AC_PROG_F77
AC_PROG_FC
AC_PROG_FC_C_O
AC_FC_SRCEXT([f90])

40
org/README.org
View File

@ -17,19 +17,21 @@ grep TITLE $(cat table_of_contents) | tr ':' ' '
#+RESULTS: toc
| qmckl.org | #+TITLE | Introduction | | |
| qmckl_error.org | #+TITLE | Error | handling | |
| qmckl_context.org | #+TITLE | Context | | |
| qmckl_memory.org | #+TITLE | Memory | management | |
| qmckl_numprec.org | #+TITLE | Numerical | precision | |
| qmckl_distance.org | #+TITLE | Inter-particle | distances | |
| qmckl_nucleus.org | #+TITLE | Nucleus | | |
| qmckl_electron.org | #+TITLE | Electrons | | |
| qmckl_ao.org | #+TITLE | Atomic | Orbitals | |
| qmckl_mo.org | #+TITLE | Molecular | Orbitals | |
| qmckl_blas.org | #+TITLE | BLAS | functions | |
| qmckl_context.org | #+TITLE | Context | | |
| qmckl_determinant.org | #+TITLE | Slater | Determinant | |
| qmckl_distance.org | #+TITLE | Inter-particle | distances | |
| qmckl_electron.org | #+TITLE | Electrons | | |
| qmckl_error.org | #+TITLE | Error | handling | |
| qmckl_jastrow.org | #+TITLE | Jastrow | Factor | |
| qmckl_local_energy.org | #+TITLE | Local | Energy | |
| qmckl_memory.org | #+TITLE | Memory | management | |
| qmckl_mo.org | #+TITLE | Molecular | Orbitals | |
| qmckl_numprec.org | #+TITLE | Numerical | precision | |
| qmckl_nucleus.org | #+TITLE | Nucleus | | |
| qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury | | |
| qmckl_utils.org | #+TITLE | Utility | functions | |
| qmckl_blas.org | #+TITLE | BLAS | functions | |
| qmckl_trexio.org | #+TITLE | TREXIO | I/O | library |
| qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | |
| qmckl_tests.org | #+TITLE | Data | for | Tests |
@ -45,19 +47,21 @@ return '\n'.join(result)
#+RESULTS:
- [[./qmckl.html][Introduction]]
- [[./qmckl_error.html][Error handling]]
- [[./qmckl_context.html][Context]]
- [[./qmckl_memory.html][Memory management]]
- [[./qmckl_numprec.html][Numerical precision]]
- [[./qmckl_distance.html][Inter-particle distances]]
- [[./qmckl_nucleus.html][Nucleus]]
- [[./qmckl_electron.html][Electrons]]
- [[./qmckl_ao.html][Atomic Orbitals]]
- [[./qmckl_mo.html][Molecular Orbitals]]
- [[./qmckl_blas.html][BLAS functions]]
- [[./qmckl_context.html][Context]]
- [[./qmckl_determinant.html][Slater Determinant]]
- [[./qmckl_distance.html][Inter-particle distances]]
- [[./qmckl_electron.html][Electrons]]
- [[./qmckl_error.html][Error handling]]
- [[./qmckl_jastrow.html][Jastrow Factor]]
- [[./qmckl_local_energy.html][Local Energy]]
- [[./qmckl_memory.html][Memory management]]
- [[./qmckl_mo.html][Molecular Orbitals]]
- [[./qmckl_numprec.html][Numerical precision]]
- [[./qmckl_nucleus.html][Nucleus]]
- [[./qmckl_sherman_morrison_woodbury.html][Sherman-Morrison-Woodbury]]
- [[./qmckl_utils.html][Utility functions]]
- [[./qmckl_blas.html][BLAS functions]]
- [[./qmckl_trexio.html][TREXIO I/O library]]
- [[./qmckl_verificarlo.html][Verificarlo CI]]
- [[./qmckl_tests.html][Data for Tests]]

4144
org/qmckl_ao.org
View File

File diff suppressed because it is too large Load Diff

1073
org/qmckl_blas.org
View File

File diff suppressed because it is too large Load Diff

141
org/qmckl_determinant.org
View File

@ -557,6 +557,7 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
"qmckl_finalize_determinant",
NULL);
}
return rc;
}
#+end_src
@ -841,16 +842,18 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
:END:
#+NAME: qmckl_compute_det_vgl_alpha_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~det_num_alpha~ | in | Number of determinants |
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~alpha_num~ | in | Number of electrons |
| ~int64_t~ | ~beta_num~ | in | Number of electrons |
| ~int64_t~ | ~elec_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_alpha[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | out | Value, gradients and Laplacian of the Det |
| Variable | Type | In/Out | Description |
|------------------+------------------------------------------------------------+--------+-------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~det_num_alpha~ | ~int64_t~ | in | Number of determinants |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~alpha_num~ | ~int64_t~ | in | Number of electrons |
| ~beta_num~ | ~int64_t~ | in | Number of electrons |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~mo_index_alpha~ | ~int64_t[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons |
| ~mo_num~ | ~int64_t~ | in | Number of MOs |
| ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~det_vgl_alpha~ | ~double[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_alpha_f(context, &
@ -987,16 +990,18 @@ end function qmckl_compute_det_vgl_alpha_f
:END:
#+NAME: qmckl_compute_det_vgl_beta_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~det_num_beta~ | in | Number of determinants |
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~alpha_num~ | in | Number of electrons |
| ~int64_t~ | ~beta_num~ | in | Number of electrons |
| ~int64_t~ | ~elec_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | out | Value, gradients and Laplacian of the Det |
| Variable | Type | In/Out | Description |
|-----------------+---------------------------------------------------------+--------+-------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~det_num_beta~ | ~int64_t~ | in | Number of determinants |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~alpha_num~ | ~int64_t~ | in | Number of electrons |
| ~beta_num~ | ~int64_t~ | in | Number of electrons |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~mo_index_beta~ | ~int64_t[det_num_beta][walk_num][beta_num]~ | in | Number of electrons |
| ~mo_num~ | ~int64_t~ | in | Number of MOs |
| ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~det_vgl_beta~ | ~double[det_num_beta][walk_num][5][beta_num][beta_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_beta_f(context, &
@ -1190,45 +1195,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent);
rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context));
@ -1236,7 +1241,7 @@ assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]), (int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS);
/* Set up MO data */
@ -1761,14 +1766,16 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
:END:
#+NAME: qmckl_det_inv_matrix_alpha_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~det_num_alpha~ | in | Number of determinants |
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~alpha_num~ | in | Number of electrons |
| ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_value_alpha[det_num_alpha][walk_num]~ | out | value of determinant matrix |
| ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix |
| ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix |
| Variable | Type | In/Out | Description |
|------------------------+------------------------------------------------------------+--------+--------------------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~det_num_alpha~ | ~int64_t~ | in | Number of determinants |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~alpha_num~ | ~int64_t~ | in | Number of electrons |
| ~det_vgl_alpha~ | ~double[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~det_value_alpha~ | ~double[det_num_alpha][walk_num]~ | out | value of determinant matrix |
| ~det_adj_matrix_alpha~ | ~double[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix |
| ~det_inv_matrix_alpha~ | ~double[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
@ -1816,10 +1823,19 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
do idet = 1, det_num_alpha
do iwalk = 1, walk_num
! Value
matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
res = qmckl_adjugate(context, alpha_num, LDA, matA, det_l)
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l
matA(1:alpha_num,1:alpha_num) = &
det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
res = qmckl_adjugate(context, &
alpha_num, matA, LDA, &
det_adj_matrix_alpha(1, 1, iwalk, idet), &
int(size(det_adj_matrix_alpha,1),8), &
det_l)
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = &
(1.d0/det_l) * &
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet)
det_value_alpha(iwalk, idet) = det_l
end do
end do
@ -1892,14 +1908,16 @@ end function qmckl_compute_det_inv_matrix_alpha_f
:END:
#+NAME: qmckl_det_inv_matrix_beta_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~det_num_beta~ | in | Number of determinants |
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~beta_num~ | in | Number of electrons |
| ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_value_beta[det_num_beta][walk_num]~ | out | value of determinant matrix |
| ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix |
| ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix |
| Variable | Type | In/Out | Description |
|-----------------------+---------------------------------------------------------+--------+--------------------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~det_num_beta~ | ~int64_t~ | in | Number of determinants |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~beta_num~ | ~int64_t~ | in | Number of electrons |
| ~det_vgl_beta~ | ~double[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~det_value_beta~ | ~double[det_num_beta][walk_num]~ | out | value of determinant matrix |
| ~det_adj_matrix_beta~ | ~double[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix |
| ~det_inv_matrix_beta~ | ~double[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_beta_f(context, &
@ -1947,14 +1965,24 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
do idet = 1, det_num_beta
do iwalk = 1, walk_num
! Value
matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
res = qmckl_adjugate(context, beta_num, LDA, matA, det_l)
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l
matA(1:beta_num,1:beta_num) = &
det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
res = qmckl_adjugate(context, &
beta_num, matA, LDA, &
det_adj_matrix_beta(1, 1, iwalk, idet), &
int(size(det_adj_matrix_beta,1),8), &
det_l)
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = &
(1.d0/det_l) * &
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet)
det_value_beta(iwalk, idet) = det_l
end do
end do
deallocate(matA)
end function qmckl_compute_det_inv_matrix_beta_f
#+end_src
@ -2015,8 +2043,7 @@ end function qmckl_compute_det_inv_matrix_beta_f
end function qmckl_compute_det_inv_matrix_beta
#+end_src
*** Test
*** Test :noexport:
#+begin_src c :tangle (eval c_test) :exports none
// Get adjoint of the slater-determinant

127
org/qmckl_distance.org
View File

@ -40,19 +40,21 @@ int main() {
\]
#+NAME: qmckl_distance_sq_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
| Variable | Type | In/Out | Description |
|-----------+------------------+--------+-----------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~m~ | ~int64_t~ | in | Number of points in the first set |
| ~n~ | ~int64_t~ | in | Number of points in the second set |
| ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
*** Requirements
Requirements:
- ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~m > 0~
@ -66,8 +68,6 @@ int main() {
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
- ~C~ is allocated with at least $m \times n \times 8$ bytes
*** C header
#+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
@ -86,7 +86,6 @@ int main() {
const int64_t ldc );
#+end_src
*** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_distance_sq_f(context, transa, transb, m, n, &
A, LDA, B, LDB, C, LDC) &
@ -222,8 +221,6 @@ end function qmckl_distance_sq_f
This function is more efficient when ~A~ and ~B~ are
transposed.
** C interface :noexport:
#+CALL: generate_c_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
#+RESULTS:
@ -284,7 +281,6 @@ end function qmckl_distance_sq_f
*** Test :noexport:
#+begin_src f90 :tangle (eval f_test)
integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
use qmckl
@ -441,17 +437,19 @@ end function test_qmckl_distance_sq
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 |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
| Variable | Type | In/Out | Description |
|-----------+------------------+--------+-----------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~m~ | ~int64_t~ | in | Number of points in the first set |
| ~n~ | ~int64_t~ | in | Number of points in the second set |
| ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
*** Requirements
@ -881,18 +879,20 @@ end function test_qmckl_dist
the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
#+NAME: qmckl_distance_rescaled_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
| double | rescale_factor_kappa | in | Factor for calculating rescaled distances |
| Variable | Type | In/Out | Description |
|------------------------+------------------+--------+-----------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~m~ | ~int64_t~ | in | Number of points in the first set |
| ~n~ | ~int64_t~ | in | Number of points in the second set |
| ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
| ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances |
*** Requirements
@ -926,7 +926,7 @@ end function test_qmckl_dist
const int64_t ldb,
double* const C,
const int64_t ldc,
const double rescale_factor_kappa);
const double rescale_factor_kappa );
#+end_src
*** Source
@ -1215,20 +1215,22 @@ end function qmckl_distance_rescaled_f
the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
#+NAME: qmckl_distance_rescaled_deriv_e_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[4][n][ldc] | out | Array containing the $4 \times m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
| double | rescale_factor_kappa | in | Factor for calculating rescaled distances derivatives |
| Variable | Type | In/Out | Description |
|------------------------+---------------------+--------+-------------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~m~ | ~int64_t~ | in | Number of points in the first set |
| ~n~ | ~int64_t~ | in | Number of points in the second set |
| ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[4][n][ldc]~ | out | Array containing the $4 \times m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
| ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances derivatives |
*** Requirements
Requirements:
- ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~m > 0~
@ -1242,8 +1244,6 @@ end function qmckl_distance_rescaled_f
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
- ~C~ is allocated with at least $4 \times m \times n \times 8$ bytes
*** C header
#+CALL: generate_c_header(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
@ -1260,10 +1260,9 @@ end function qmckl_distance_rescaled_f
const int64_t ldb,
double* const C,
const int64_t ldc,
const double rescale_factor_kappa);
const double rescale_factor_kappa );
#+end_src
*** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, &
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
@ -1450,13 +1449,9 @@ integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n
end function qmckl_distance_rescaled_deriv_e_f
#+end_src
*** Performance
This function is more efficient when ~A~ and ~B~ are transposed.
** C interface :noexport:
#+CALL: generate_c_interface(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
#+CALL: generate_c_interface(table=qmckl_distance_rescaled_deriv_e_args,fname=get_value("Name"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
@ -1476,7 +1471,7 @@ end function qmckl_distance_rescaled_deriv_e_f
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(4,ldc,n)
real (c_double ) , intent(out) :: C(ldc,n,4)
integer (c_int64_t) , intent(in) , value :: ldc
real (c_double ) , intent(in) , value :: rescale_factor_kappa
@ -1508,7 +1503,7 @@ end function qmckl_distance_rescaled_deriv_e_f
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(4,ldc,n)
real (c_double ) , intent(out) :: C(ldc,n,4)
integer (c_int64_t) , intent(in) , value :: ldc
real (c_double ) , intent(in) , value :: rescale_factor_kappa

122
org/qmckl_electron.org
View File

@ -68,6 +68,7 @@ int main() {
The following data stored in the context:
| Variable | Type | Description |
|---------------------------+----------------------------+-------------------------------------------|
| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
| ~num~ | ~int64_t~ | Total number of electrons |
@ -83,6 +84,7 @@ int main() {
Computed data:
| Variable | Type | Description |
|-------------------------------------+--------------------------------------+----------------------------------------------------------------------|
| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
@ -976,11 +978,13 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
:END:
#+NAME: qmckl_ee_distance_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | walk_num | in | Number of walkers |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron distances |
| Variable | Type | In/Out | Description |
|---------------+----------------------------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_f(context, elec_num, walk_num, coord, ee_distance) &
@ -1215,12 +1219,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
:END:
#+NAME: qmckl_ee_distance_rescaled_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
| int64_t | walk_num | in | Number of walkers |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron rescaled distances |
| Variable | Type | In/Out | Description |
|----------------------------------------+---------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
@ -1459,12 +1465,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context
:END:
#+NAME: qmckl_ee_distance_rescaled_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
| int64_t | walk_num | in | Number of walkers |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | ee_distance_deriv_e[walk_num][4][elec_num][elec_num] | out | Electron-electron rescaled distance derivatives |
| Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------+--------+-------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
@ -1688,11 +1696,13 @@ qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context)
:END:
#+NAME: qmckl_ee_potential_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | walk_num | in | Number of walkers |
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron rescaled distances |
| double | ee_pot[walk_num] | out | Electron-electron potential |
| Variable | Type | In/Out | Description |
|---------------+----------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron rescaled distances |
| ~ee_pot~ | ~double[walk_num]~ | out | Electron-electron potential |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
@ -1897,13 +1907,15 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
:END:
#+NAME: qmckl_en_distance_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| 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[3][elec_num] | in | Nuclear coordinates |
| double | en_distance[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances |
| Variable | Type | In/Out | Description |
|---------------+----------------------------------------+--------+----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance) &
@ -2171,14 +2183,16 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
:END:
#+NAME: qmckl_en_distance_rescaled_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nuclei |
| double | rescale_factor_kappa_en | in | The factor for rescaled distances |
| int64_t | walk_num | in | Number of walkers |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
| double | en_distance_rescaled_date[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances |
| Variable | Type | In/Out | Description |
|---------------------------+----------------------------------------+--------+-----------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, &
@ -2457,14 +2471,16 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
:END:
#+NAME: qmckl_en_distance_rescaled_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nuclei |
| double | rescale_factor_kappa_en | in | The factor for rescaled distances |
| int64_t | walk_num | in | Number of walkers |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
| double | en_distance_rescaled_deriv_e_date[walk_num][4][nucl_num][elec_num] | out | Electron-nucleus distance derivatives |
| Variable | Type | In/Out | Description |
|--------------------------------+-------------------------------------------+--------+---------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | out | Electron-nucleus distance derivatives |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
@ -2726,13 +2742,15 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
:END:
#+NAME: qmckl_en_potential_args
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | walk_num | in | Number of walkers |
| double | charge[nucl_num] | in | charge of nucleus |
| double | en_distance[walk_num][nucl_num][elec_num] | in | Electron-electron rescaled distances |
| double | en_pot[walk_num] | out | Electron-electron potential |
| Variable | Type | In/Out | Description |
|---------------+----------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~charge~ | ~double[nucl_num]~ | in | charge of nucleus |
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-electron rescaled distances |
| ~en_pot~ | ~double[walk_num]~ | out | Electron-electron potential |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_num, &

348
org/qmckl_jastrow.org
View File

@ -77,50 +77,52 @@ int main() {
The following data stored in the context:
#+NAME: qmckl_jastrow_args
|------------+--------------------------------------------+-----+-------------------------------------------------------------------|
| ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data |
| ~int64_t~ | ~aord_num~ | in | The number of a coeffecients |
| ~int64_t~ | ~bord_num~ | in | The number of b coeffecients |
| ~int64_t~ | ~cord_num~ | in | The number of c coeffecients |
| ~int64_t~ | ~type_nucl_num~ | in | Number of Nucleii types |
| ~int64_t~ | ~type_nucl_vector[nucl_num]~ | in | IDs of types of Nucleii |
| ~double~ | ~aord_vector[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients |
| ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients |
| ~double~ | ~cord_vector[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients |
| ~double~ | ~factor_ee[walk_num]~ | out | Jastrow factor: electron-electron part |
| ~uint64_t~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part |
| ~double~ | ~factor_en[walk_num]~ | out | Jastrow factor: electron-nucleus part |
| ~uint64_t~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part |
| ~double~ | ~factor_een[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part |
| ~uint64_t~ | ~factor_een_date~ | out | Jastrow factor: electron-electron-nucleus part |
| ~double~ | ~factor_ee_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~uint64_t~ | ~factor_ee_deriv_e_date~ | out | Keep track of the date for the derivative |
| ~double~ | ~factor_en_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~uint64_t~ | ~factor_en_deriv_e_date~ | out | Keep track of the date for the en derivative |
| ~double~ | ~factor_een_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~uint64_t~ | ~factor_een_deriv_e_date~ | out | Keep track of the date for the een derivative |
| Variable | Type | In/Out | Description |
|---------------------------+---------------------------------------+--------+-------------------------------------------------------------------|
| ~uninitialized~ | ~int32_t~ | in | Keeps bit set for uninitialized data |
| ~aord_num~ | ~int64_t~ | in | The number of a coeffecients |
| ~bord_num~ | ~int64_t~ | in | The number of b coeffecients |
| ~cord_num~ | ~int64_t~ | in | The number of c coeffecients |
| ~type_nucl_num~ | ~int64_t~ | in | Number of Nucleii types |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of types of Nucleii |
| ~aord_vector~ | ~double[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients |
| ~bord_vector~ | ~double[bord_num + 1]~ | in | Order of b polynomial coefficients |
| ~cord_vector~ | ~double[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients |
| ~factor_ee~ | ~double[walk_num]~ | out | Jastrow factor: electron-electron part |
| ~factor_ee_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron part |
| ~factor_en~ | ~double[walk_num]~ | out | Jastrow factor: electron-nucleus part |
| ~factor_en_date~ | ~uint64_t~ | out | Jastrow factor: electron-nucleus part |
| ~factor_een~ | ~double[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part |
| ~factor_een_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron-nucleus part |
| ~factor_ee_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_ee_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the derivative |
| ~factor_en_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative |
| ~factor_een_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative |
computed data:
|------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
| ~int64_t~ | ~dim_cord_vect~ | Number of unique C coefficients |
| ~uint64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients |
| ~double~ | ~asymp_jasb[2]~ | Asymptotic component |
| ~uint64_t~ | ~asymp_jasb_date~ | Asymptotic component |
| ~double~ | ~cord_vect_full[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients |
| ~uint64_t~ | ~cord_vect_full_date~ | Keep track of changes here |
| ~int64_t~ | ~lkpm_combined_index[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices |
| ~uint64_t~ | ~lkpm_combined_index_date~ | Transform l,k,p, and m into consecutive indices |
| ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
| ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
| ~double~ | ~een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
| ~uint64_t~ | ~een_rescaled_e_date~ | Keep track of the date of creation |
| ~double~ | ~een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
| ~uint64_t~ | ~een_rescaled_n_date~ | Keep track of the date of creation |
| ~double~ | ~een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
| ~uint64_t~ | ~een_rescaled_e_deriv_e_date~ | Keep track of the date of creation |
| ~double~ | ~een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
| ~uint64_t~ | ~een_rescaled_n_deriv_e_date~ | Keep track of the date of creation |
| Variable | Type | In/Out | Description |
|------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+-------------|
| ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | |
| ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients | |
| ~asymp_jasb~ | ~double[2]~ | Asymptotic component | |
| ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component | |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | |
| ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | |
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | |
| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | |
| ~tmp_c~ | ~double[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~dtmp_c~ | ~double[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~een_rescaled_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
For H2O we have the following data:
@ -1282,11 +1284,13 @@ qmckl_exit_code qmckl_provide_asymp_jasb(qmckl_context context)
:END:
#+NAME: qmckl_asymp_jasb_args
| qmckl_context | context | in | Global state |
| int64_t | bord_num | in | Number of electrons |
| double | bord_vector[bord_num + 1] | in | Number of walkers |
| double | rescale_factor_kappa_ee | in | Electron coordinates |
| double | asymp_jasb[2] | out | Electron-electron distances |
| Variable | Type | In/Out | Description |
|---------------------------+----------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~bord_num~ | ~int64_t~ | in | Number of electrons |
| ~bord_vector~ | ~double[bord_num+1]~ | in | Number of walkers |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Electron coordinates |
| ~asymp_jasb~ | ~double[2]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) &
@ -1544,15 +1548,17 @@ qmckl_exit_code qmckl_provide_factor_ee(qmckl_context context)
:END:
#+NAME: qmckl_factor_ee_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | up_num | in | Number of alpha electrons |
| int64_t | bord_num | in | Number of coefficients |
| double | bord_vector[bord_num + 1] | in | List of coefficients |
| double | ee_distance_rescaled[walk_num][elec_num][elec_num] | in | Electron-electron distances |
| double | asymp_jasb[2] | in | Electron-electron distances |
| double | factor_ee[walk_num] | out | Electron-electron distances |
| Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~up_num~ | ~int64_t~ | in | Number of alpha electrons |
| ~bord_num~ | ~int64_t~ | in | Number of coefficients |
| ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
| ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances |
| ~factor_ee~ | ~double[walk_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, bord_num, &
@ -1848,16 +1854,18 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_ee_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | up_num | in | Number of alpha electrons |
| int64_t | bord_num | in | Number of coefficients |
| double | bord_vector[bord_num + 1] | in | List of coefficients |
| double | ee_distance_rescaled[walk_num][elec_num][elec_num] | in | Electron-electron distances |
| double | ee_distance_rescaled_deriv_e[walk_num][4][elec_num][elec_num] | in | Electron-electron distances |
| double | asymp_jasb[2] | in | Electron-electron distances |
| double | factor_ee_deriv_e[walk_num][4][elec_num] | out | Electron-electron distances |
| Variable | Type | In/Out | Description |
|--------------------------------+-------------------------------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~up_num~ | ~int64_t~ | in | Number of alpha electrons |
| ~bord_num~ | ~int64_t~ | in | Number of coefficients |
| ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
| ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances |
| ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances |
| ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num, up_num, bord_num, &
@ -2254,16 +2262,18 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context)
:END:
#+NAME: qmckl_factor_en_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | type_nucl_num | in | Number of unique nuclei |
| int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii |
| int64_t | aord_num | in | Number of coefficients |
| double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients |
| double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances |
| double | factor_en[walk_num] | out | Electron-nucleus jastrow |
| Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
| ~aord_num~ | ~int64_t~ | in | Number of coefficients |
| ~aord_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num, type_nucl_num, &
@ -2549,17 +2559,19 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_en_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | type_nucl_num | in | Number of unique nuclei |
| int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii |
| int64_t | aord_num | in | Number of coefficients |
| double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients |
| double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances |
| double | en_distance_rescaled_deriv_e[walk_num][4][nucl_num][elec_num] | in | Electron-nucleus distance derivatives |
| double | factor_en_deriv_e[walk_num][4][elec_num] | out | Electron-nucleus jastrow |
| Variable | Type | In/Out | Description |
|--------------------------------+-------------------------------------------+--------+---------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
| ~aord_num~ | ~int64_t~ | in | Number of coefficients |
| ~aord_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | in | Electron-nucleus distance derivatives |
| ~factor_en_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, nucl_num, type_nucl_num, &
@ -2949,13 +2961,15 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_rescaled_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | cord_num | in | Order of polynomials |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron distances |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | out | Electron-electron rescaled distances |
| Variable | Type | In/Out | Description |
|---------------------------+----------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
@ -3269,15 +3283,17 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_rescaled_e_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | cord_num | in | Order of polynomials |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
| double | coord_new[walk_num][3][elec_num] | in | Electron coordinates |
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron distances |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-electron distances |
| double | een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num] | out | Electron-electron rescaled distances |
| Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-electron distances |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
@ -3626,14 +3642,16 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_rescaled_n_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of atoms |
| int64_t | cord_num | in | Order of polynomials |
| double | rescale_factor_kappa_en | in | Factor to rescale ee distances |
| double | en_distance[walk_num][elec_num][nucl_num] | in | Electron-nucleus distances |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | out | Electron-nucleus rescaled distances |
| Variable | Type | In/Out | Description |
|---------------------------+----------------------------------------------------+--------+-------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, &
@ -3930,17 +3948,19 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_compute_factor_een_rescaled_n_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of atoms |
| int64_t | cord_num | in | Order of polynomials |
| double | rescale_factor_kappa_en | in | Factor to rescale ee distances |
| double | coord_new[walk_num][3][elec_num] | in | Electron coordinates |
| double | coord[3][nucl_num] | in | Nuclear coordinates |
| double | en_distance[walk_num][elec_num][nucl_num] | in | Electron-nucleus distances |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus distances |
| double | een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num] | out | Electron-nucleus rescaled distances |
| Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------------------+--------+-------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances |
| ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num, elec_num, nucl_num, &
@ -4409,9 +4429,11 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context)
:END:
#+NAME: qmckl_factor_dim_cord_vect_args
| qmckl_context | context | in | Global state |
| int64_t | cord_num | in | Order of polynomials |
| int64_t | dim_cord_vect | out | dimension of cord_vect_full table |
| Variable | Type | In/Out | Description |
|-----------------+-----------------+--------+-----------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | out | dimension of cord_vect_full table |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) &
@ -4496,13 +4518,15 @@ end function qmckl_compute_dim_cord_vect_f
:END:
#+NAME: qmckl_factor_cord_vect_full_args
| qmckl_context | context | in | Global state |
| int64_t | nucl_num | in | Number of atoms |
| int64_t | dim_cord_vect | in | dimension of cord full table |
| int64_t | type_nucl_num | in | dimension of cord full table |
| int64_t | type_nucl_vector[nucl_num] | in | dimension of cord full table |
| double | cord_vector[dim_cord_vect][type_nucl_num] | in | dimension of cord full table |
| double | cord_vect_full[dim_cord_vect][nucl_num] | out | Full list of coefficients |
| Variable | Type | In/Out | Description |
|--------------------+----------------------------------------+--------+------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table |
| ~type_nucl_num~ | ~int64_t~ | in | dimension of cord full table |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | dimension of cord full table |
| ~cord_vector~ | ~double[dim_cord_vect][type_nucl_num]~ | in | dimension of cord full table |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, &
@ -4599,10 +4623,12 @@ end function qmckl_compute_cord_vect_full_f
:END:
#+NAME: qmckl_factor_lkpm_combined_index_args
| qmckl_context | context | in | Global state |
| int64_t | cord_num | in | Order of polynomials |
| int64_t | dim_cord_vect | in | dimension of cord full table |
| int64_t | lpkm_combined_index[4][dim_cord_vect] | out | Full list of combined indices |
| Variable | Type | In/Out | Description |
|-----------------------+-----------------------------+--------+-------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table |
| ~lpkm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, &
@ -4887,17 +4913,19 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | cord_num | in | order of polynomials |
| int64_t | dim_cord_vect | in | dimension of full coefficient vector |
| double | cord_vect_full[dim_cord_vect][nucl_num] | in | full coefficient vector |
| int64_t | lkpm_combined_index[4][dim_cord_vect] | in | combined indices |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-nucleus rescaled |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor |
| double | factor_een[walk_num] | out | Electron-nucleus jastrow |
| Variable | Type | In/Out | Description |
|-----------------------+----------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
@ -5218,19 +5246,21 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
:END:
#+NAME: qmckl_factor_een_deriv_e_args
| qmckl_context | context | in | Global state |
| int64_t | walk_num | in | Number of walkers |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nucleii |
| int64_t | cord_num | in | order of polynomials |
| int64_t | dim_cord_vect | in | dimension of full coefficient vector |
| double | cord_vect_full[dim_cord_vect][nucl_num] | in | full coefficient vector |
| int64_t | lkpm_combined_index[4][dim_cord_vect] | in | combined indices |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-nucleus rescaled |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor |
| double | een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num] | in | Electron-nucleus rescaled |
| double | een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor |
| double | factor_een_deriv_e[walk_num][4][elec_num] | out | Electron-nucleus jastrow |
| Variable | Type | In/Out | Description |
|--------------------------+-------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &

23
org/qmckl_local_energy.org
View File

@ -625,45 +625,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent);
rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context));
@ -671,7 +671,8 @@ assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]),
(int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS);
/* Set up MO data */

2
org/qmckl_memory.org
View File

@ -194,7 +194,7 @@ b[2] = 3; assert(b[2] == 3);
case some important information has been stored related to memory
allocation and needs to be updated.
#+begin_src c :tangle (eval h_func)
#+begin_src c :tangle (eval h_private_func)
qmckl_exit_code qmckl_free(qmckl_context context,
void * const ptr);
#+end_src

31
org/qmckl_mo.org
View File

@ -226,7 +226,7 @@ qmckl_get_mo_basis_coefficient (const qmckl_context context,
assert (ctx->mo_basis.coefficient != NULL);
memcpy(coefficient, ctx->mo_basis.coefficient,
ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(int64_t));
ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double));
return QMCKL_SUCCESS;
}
@ -529,7 +529,7 @@ integer function qmckl_compute_mo_basis_vgl_f(context, &
double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
double precision , intent(in) :: coef_normalized(ao_num,mo_num)
double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
logical*8 :: TransA, TransB
character :: TransA, TransB
double precision,dimension(:,:),allocatable :: mo_vgl_big
double precision,dimension(:,:),allocatable :: ao_vgl_big
!double precision,dimension(:,:),allocatable :: coef_trans
@ -546,8 +546,8 @@ integer function qmckl_compute_mo_basis_vgl_f(context, &
!allocate(coef_all(mo_num*ao_num))
!allocate(coef_trans(mo_num,ao_num))
TransA = .True.
TransB = .False.
TransA = 'T'
TransB = 'N'
alpha = 1.0d0
beta = 0.0d0
@ -761,45 +761,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent);
rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context));
@ -807,7 +807,8 @@ assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]),
(int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS);
/* Set up MO data */

117824
org/qmckl_tests.org
View File

File diff suppressed because it is too large Load Diff

269
org/qmckl_trexio.org
View File

@ -2,7 +2,7 @@
#+SETUPFILE: ../tools/theme.setup
#+INCLUDE: ../tools/lib.org
The [[https://github.com/trex-coe/trexio][TREXIO library]] enables easy and efficient input/output of wave
The [[https://trex-coe.github.io/trexio/trex.html][TREXIO library]] enables easy and efficient input/output of wave
function parameters. In this section we provide high-level functions
to prepare the context by reading the required data from a TREXIO file.
@ -200,7 +200,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
assert (nucl_charge != NULL);
rcio = trexio_read_nucleus_charge_64(file, nucl_charge);
rcio = trexio_read_safe_nucleus_charge_64(file, nucl_charge, nucleus_num);
if (rcio != TREXIO_SUCCESS) {
return qmckl_failwith( context,
QMCKL_FAILURE,
@ -208,6 +208,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
trexio_string_of_error(rcio));
}
//rc = qmckl_set_nucleus_charge(context, nucl_charge, nucleus_num);
rc = qmckl_set_nucleus_charge(context, nucl_charge);
qmckl_free(context, nucl_charge);
@ -240,7 +241,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
assert (nucl_coord != NULL);
rcio = trexio_read_nucleus_coord_64(file, nucl_coord);
rcio = trexio_read_safe_nucleus_coord_64(file, nucl_coord, 3*nucleus_num);
if (rcio != TREXIO_SUCCESS) {
return qmckl_failwith( context,
QMCKL_FAILURE,
@ -248,6 +249,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
trexio_string_of_error(rcio));
}
//rc = qmckl_set_nucleus_coord(context, 'N', nucl_coord, 3*nucleus_num);
rc = qmckl_set_nucleus_coord(context, 'N', nucl_coord);
qmckl_free(context, nucl_coord);
@ -322,7 +324,7 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
int64_t shell_num = 0L;
rcio = trexio_read_basis_num_64(file, &shell_num);
rcio = trexio_read_basis_shell_num_64(file, &shell_num);
if (rcio != TREXIO_SUCCESS) {
return qmckl_failwith( context,
QMCKL_FAILURE,
@ -385,8 +387,9 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = nucleus_num * sizeof(int64_t);
/* Allocate array for data */
mem_info.size = nucleus_num * sizeof(int64_t);
int64_t* nucleus_index = (int64_t*) qmckl_malloc(context, mem_info);
if (nucleus_index == NULL) {
@ -398,15 +401,57 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (nucleus_index != NULL);
rcio = trexio_read_basis_nucleus_index_64(file, nucleus_index);
/* Allocate temporary array */
mem_info.size = shell_num * sizeof(int64_t);
int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
if (tmp_array == NULL) {
qmckl_free(context, nucleus_index);
nucleus_index = NULL;
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_trexio_read_basis_nucleus_index_X",
NULL);
}
assert (tmp_array != NULL);
/* Read in the temporary array */
rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, tmp_array);
tmp_array = NULL;
qmckl_free(context, nucleus_index);
nucleus_index = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_nucleus_index",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index);
/* Reformat data */
rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, nucleus_num);
for (int i=shell_num-1 ; i>=0 ; --i) {
const int k = tmp_array[i];
if (k < 0 || k >= nucleus_num) {
qmckl_free(context, tmp_array);
tmp_array = NULL;
qmckl_free(context, nucleus_index);
nucleus_index = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_nucleus_index",
"Irrelevant data in TREXIO file");
}
nucleus_index[k] = i;
}
qmckl_free(context, tmp_array);
tmp_array = NULL;
/* Store data */
rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, shell_num);
qmckl_free(context, nucleus_index);
nucleus_index = NULL;
@ -421,8 +466,9 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = nucleus_num * sizeof(int64_t);
/* Allocate array for data */
mem_info.size = nucleus_num * sizeof(int64_t);
int64_t* nucleus_shell_num = (int64_t*) qmckl_malloc(context, mem_info);
if (nucleus_shell_num == NULL) {
@ -434,15 +480,60 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (nucleus_shell_num != NULL);
rcio = trexio_read_basis_nucleus_shell_num_64(file, nucleus_shell_num);
/* Allocate temporary array */
mem_info.size = shell_num * sizeof(int64_t);
int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
if (tmp_array == NULL) {
qmckl_free(context, nucleus_shell_num);
nucleus_shell_num = NULL;
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_trexio_read_basis_nucleus_shell_num_X",
NULL);
}
assert (tmp_array != NULL);
/* Read in the temporary array */
rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, tmp_array);
tmp_array = NULL;
qmckl_free(context, nucleus_shell_num);
nucleus_shell_num = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_nucleus_shell_num",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num);
/* Reformat data */
for (int i=0 ; i<nucleus_num ; ++i) {
nucleus_shell_num[i] = 0;
}
for (int i=0 ; i<shell_num ; ++i) {
const int k = tmp_array[i];
if (k < 0 || k >= nucleus_num) {
qmckl_free(context, tmp_array);
tmp_array = NULL;
qmckl_free(context, nucleus_shell_num);
nucleus_shell_num = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_nucleus_shell_num",
"Irrelevant data in TREXIO file");
}
nucleus_shell_num[k] += 1;
}
qmckl_free(context, tmp_array);
tmp_array = NULL;
/* Store data */
rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num, shell_num);
qmckl_free(context, nucleus_shell_num);
nucleus_shell_num = NULL;
@ -457,6 +548,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
/* Allocate array for data */
mem_info.size = shell_num * sizeof(int32_t);
int32_t* shell_ang_mom = (int32_t*) qmckl_malloc(context, mem_info);
@ -470,15 +563,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (shell_ang_mom != NULL);
rcio = trexio_read_basis_shell_ang_mom_32(file, shell_ang_mom);
/* Read data */
rcio = trexio_read_safe_basis_shell_ang_mom_32(file, shell_ang_mom, shell_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, shell_ang_mom);
shell_ang_mom = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_shell_ang_mom",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom);
/* Store data */
rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
qmckl_free(context, shell_ang_mom);
shell_ang_mom = NULL;
@ -493,6 +590,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
/* Allocate array for data */
mem_info.size = shell_num * sizeof(int64_t);
int64_t* shell_prim_num = (int64_t*) qmckl_malloc(context, mem_info);
@ -506,15 +605,58 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (shell_prim_num != NULL);
rcio = trexio_read_basis_shell_prim_num_64(file, shell_prim_num);
/* Allocate temporary array */
mem_info.size = prim_num * sizeof(int64_t);
int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
if (tmp_array == NULL) {
qmckl_free(context, shell_prim_num);
shell_prim_num = NULL;
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_trexio_read_basis_shell_prim_num_X",
NULL);
}
assert (tmp_array != NULL);
/* Read data */
rcio = trexio_read_safe_basis_shell_index_64 (file, tmp_array, prim_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, shell_prim_num);
shell_prim_num = NULL;
qmckl_free(context, tmp_array);
tmp_array = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_shell_prim_num",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num);
/* Reformat data */
for (int i=0 ; i<shell_num ; ++i) {
shell_prim_num[i] = 0;
}
for (int i=0 ; i<prim_num ; ++i) {
const int k = tmp_array[i];
if (k < 0 || k >= shell_num) {
qmckl_free(context, tmp_array);
qmckl_free(context, shell_prim_num);
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_shell_prim_num",
"Irrelevant data in TREXIO file");
}
shell_prim_num[k] += 1;
}
qmckl_free(context, tmp_array);
tmp_array = NULL;
/* Store data */
rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
qmckl_free(context, shell_prim_num);
shell_prim_num = NULL;
@ -529,6 +671,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
/* Allocate array for data */
mem_info.size = shell_num * sizeof(int64_t);
int64_t* shell_prim_index = (int64_t*) qmckl_malloc(context, mem_info);
@ -542,15 +686,54 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (shell_prim_index != NULL);
rcio = trexio_read_basis_shell_prim_index_64(file, shell_prim_index);
/* Allocate temporary array */
mem_info.size = prim_num * sizeof(int64_t);
int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
if (tmp_array == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_trexio_read_basis_shell_prim_index_X",
NULL);
}
assert (tmp_array != NULL);
/* Read data */
rcio = trexio_read_safe_basis_shell_index_64(file, tmp_array, prim_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, shell_prim_index);
shell_prim_index = NULL;
qmckl_free(context, tmp_array);
tmp_array = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_shell_prim_index",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index);
/* Reformat data */
for (int i=prim_num-1 ; i>=0 ; --i) {
const int k = tmp_array[i];
if (k < 0 || k >= shell_num) {
qmckl_free(context, tmp_array);
tmp_array = NULL;
qmckl_free(context, shell_prim_index);
shell_prim_index = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_shell_prim_index",
"Irrelevant data in TREXIO file");
}
shell_prim_index[k] = i;
}
qmckl_free(context, tmp_array);
tmp_array = NULL;
/* Store data */
rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
qmckl_free(context, shell_prim_index);
shell_prim_index = NULL;
@ -565,6 +748,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
/* Allocate array for data */
mem_info.size = shell_num * sizeof(double);
double* shell_factor = (double*) qmckl_malloc(context, mem_info);
@ -578,15 +763,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (shell_factor != NULL);
rcio = trexio_read_basis_shell_factor_64(file, shell_factor);
/* Read data */
rcio = trexio_read_safe_basis_shell_factor_64(file, shell_factor, shell_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, shell_factor);
shell_factor = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_shell_factor",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_shell_factor(context, shell_factor);
/* Store data */
rc = qmckl_set_ao_basis_shell_factor(context, shell_factor, shell_num);
qmckl_free(context, shell_factor);
shell_factor = NULL;
@ -601,6 +790,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
/* Allocate array for data */
mem_info.size = prim_num * sizeof(double);
double* exponent = (double*) qmckl_malloc(context, mem_info);
@ -614,15 +805,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (exponent != NULL);
rcio = trexio_read_basis_exponent_64(file, exponent);
/* Read data */
rcio = trexio_read_safe_basis_exponent_64(file, exponent, prim_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, exponent);
exponent = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_exponent",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_exponent(context, exponent);
/* Store data */
rc = qmckl_set_ao_basis_exponent(context, exponent, prim_num);
qmckl_free(context, exponent);
exponent = NULL;
@ -637,6 +832,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
/* Allocate array for data */
mem_info.size = prim_num * sizeof(double);
double* coefficient = (double*) qmckl_malloc(context, mem_info);
@ -650,15 +847,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (coefficient != NULL);
rcio = trexio_read_basis_coefficient_64(file, coefficient);
/* Read data */
rcio = trexio_read_safe_basis_coefficient_64(file, coefficient, prim_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, coefficient);
coefficient = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_coefficient",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_coefficient(context, coefficient);
/* Store data */
rc = qmckl_set_ao_basis_coefficient(context, coefficient, prim_num);
qmckl_free(context, coefficient);
coefficient = NULL;
@ -673,6 +874,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
/* Allocate array for data */
mem_info.size = prim_num * sizeof(double);
double* prim_factor = (double*) qmckl_malloc(context, mem_info);
@ -686,15 +889,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (prim_factor != NULL);
rcio = trexio_read_basis_prim_factor_64(file, prim_factor);
/* Read data */
rcio = trexio_read_safe_basis_prim_factor_64(file, prim_factor, prim_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, prim_factor);
prim_factor = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_basis_prim_factor",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_prim_factor(context, prim_factor);
/* Read data */
rc = qmckl_set_ao_basis_prim_factor(context, prim_factor, prim_num);
qmckl_free(context, prim_factor);
prim_factor = NULL;
@ -708,6 +915,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval c)
{
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
/* Allocate array for data */
mem_info.size = ao_num * sizeof(double);
double* ao_normalization = (double*) qmckl_malloc(context, mem_info);
@ -721,15 +930,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
assert (ao_normalization != NULL);
rcio = trexio_read_ao_normalization_64(file, ao_normalization);
/* Read data */
rcio = trexio_read_safe_ao_normalization_64(file, ao_normalization, ao_num);
if (rcio != TREXIO_SUCCESS) {
qmckl_free(context, ao_normalization);
ao_normalization = NULL;
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_ao_normalization",
trexio_string_of_error(rcio));
}
rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization);
/* Store data */
rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization, ao_num);
qmckl_free(context, ao_normalization);
ao_normalization = NULL;
@ -1115,7 +1328,9 @@ double * mo_coef = (double*) malloc (ao_num * mo_num * sizeof(double));
rc = qmckl_get_mo_basis_coefficient(context, mo_coef, mo_num*ao_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<ao_num * mo_num ; i++) {
assert (mo_coef[i] == chbrclf_mo_coef[i]);
printf("%d %e %e %e\n", i, mo_coef[i], chbrclf_mo_coef[i],
( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i])) );
assert ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i]) < 1.e-12 );
}
free(mo_coef);
charge = NULL;

1
org/table_of_contents
View File

@ -11,7 +11,6 @@ qmckl_local_energy.org
qmckl_memory.org
qmckl_mo.org
qmckl_numprec.org
qmckl_distance.org
qmckl_nucleus.org
qmckl_sherman_morrison_woodbury.org
qmckl_utils.org

1
share/doc/qmckl/html/index.html Normal file
View File

@ -0,0 +1 @@
<meta http-equiv="refresh" content="0;URL=README.html">

3620
share/qmckl/test_data/be2/ao_1e_int.txt
View File

File diff suppressed because it is too large Load Diff

102
share/qmckl/test_data/be2/basis.txt
View File

@ -1,34 +1,37 @@
rank_basis_nucleus_index 1
dims_basis_nucleus_index 0 2
rank_basis_nucleus_shell_num 1
dims_basis_nucleus_shell_num 0 2
dims_basis_nucleus_index 0 12
rank_basis_shell_ang_mom 1
dims_basis_shell_ang_mom 0 12
rank_basis_shell_prim_num 1
dims_basis_shell_prim_num 0 12
rank_basis_shell_factor 1
dims_basis_shell_factor 0 12
rank_basis_shell_prim_index 1
dims_basis_shell_prim_index 0 12
rank_basis_shell_index 1
dims_basis_shell_index 0 50
rank_basis_exponent 1
dims_basis_exponent 0 50
rank_basis_coefficient 1
dims_basis_coefficient 0 50
rank_basis_prim_factor 1
dims_basis_prim_factor 0 50
basis_num_isSet 1
basis_num 12
basis_prim_num_isSet 1
basis_prim_num 50
basis_shell_num_isSet 1
basis_shell_num 12
len_basis_type 9
basis_type
Gaussian
basis_nucleus_index
0
6
basis_nucleus_shell_num
6
6
0
0
0
0
0
1
1
1
1
1
1
basis_shell_ang_mom
0
0
@ -42,19 +45,6 @@ basis_shell_ang_mom
1
1
2
basis_shell_prim_num
9
9
1
4
1
1
9
9
1
4
1
1
basis_shell_factor
9.9999971897081508e-01
9.9999963111699008e-01
@ -68,19 +58,57 @@ basis_shell_factor
1.0000002163655846e+00
1.0000000000000000e+00
1.0000000000000002e+00
basis_shell_prim_index
basis_shell_index
0
0
0
0
0
0
0
0
0
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
5
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
7
7
8
9
18
19
23
24
25
34
43
44
48
49
9
9
9
10
11
basis_exponent
2.9400000000000000e+03
4.4119999999999999e+02

2
share/qmckl/test_data/be2/metadata.txt
View File

@ -4,7 +4,7 @@ metadata_code_num_isSet 0
metadata_author_num_isSet 0
len_metadata_package_version 6
metadata_package_version
1.1.0
2.0.0
len_metadata_description 0
metadata_description
metadata_code

1680
share/qmckl/test_data/be2/mo.txt
View File

File diff suppressed because it is too large Load Diff

2370
share/qmckl/test_data/be2/mo_1e_int.txt
View File

File diff suppressed because it is too large Load Diff

2
share/qmckl/test_data/be2/nucleus.txt
View File

@ -7,6 +7,8 @@ rank_nucleus_label 1
dims_nucleus_label 0 2
nucleus_num_isSet 1
nucleus_num 2
nucleus_repulsion_isSet 1
nucleus_repulsion 3.4507806369169232e+00
len_nucleus_point_group 0
nucleus_point_group
nucleus_charge

483
share/qmckl/test_data/chbrclf/basis.txt
View File

@ -1,40 +1,97 @@
rank_basis_nucleus_index 1
dims_basis_nucleus_index 0 5
rank_basis_nucleus_shell_num 1
dims_basis_nucleus_shell_num 0 5
dims_basis_nucleus_index 0 72
rank_basis_shell_ang_mom 1
dims_basis_shell_ang_mom 0 72
rank_basis_shell_prim_num 1
dims_basis_shell_prim_num 0 72
rank_basis_shell_factor 1
dims_basis_shell_factor 0 72
rank_basis_shell_prim_index 1
dims_basis_shell_prim_index 0 72
rank_basis_shell_index 1
dims_basis_shell_index 0 297
rank_basis_exponent 1
dims_basis_exponent 0 297
rank_basis_coefficient 1
dims_basis_coefficient 0 297
rank_basis_prim_factor 1
dims_basis_prim_factor 0 297
basis_num_isSet 1
basis_num 72
basis_prim_num_isSet 1
basis_prim_num 297
basis_shell_num_isSet 1
basis_shell_num 72
len_basis_type 9
basis_type
Gaussian
basis_nucleus_index
0
14
23
37
53
basis_nucleus_shell_num
14
9
14
16
19
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
basis_shell_ang_mom
0
0
@ -108,79 +165,6 @@ basis_shell_ang_mom
2
3
3
basis_shell_prim_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
1
1
1
5
1
1
1
1
1
1
1
1
15
15
15
1
1
1
9
9
1
1
1
1
1
1
1
1
20
20
20
20
1
1
1
13
13
13
1
1
1
8
1
1
1
1
1
basis_shell_factor
9.9999973955019195e-01
9.9999948164842034e-01
@ -254,13 +238,83 @@ basis_shell_factor
1.0000000000000002e+00
1.0000000000000002e+00
1.0000000000000002e+00
basis_shell_prim_index
basis_shell_index
0
0
0
0
0
0
0
0
0
0
1
1
1
1
1
1
1
1
1
1
2
3
4
5
5
5
5
5
6
7
8
9
10
11
12
13
14
14
14
14
14
15
16
17
18
19
20
21
22
23
23
23
23
23
23
23
23
23
23
24
24
24
24
24
24
24
24
24
24
25
26
27
28
28
28
28
28
29
30
@ -270,63 +324,218 @@ basis_shell_prim_index
34
35
36
37
37
37
37
37
37
37
37
37
37
37
37
37
37
37
38
38
38
38
38
38
38
38
38
38
38
38
38
38
38
39
39
39
39
39
39
39
39
39
39
39
39
39
39
39
40
41
42
43
43
43
43
43
43
43
43
43
44
44
44
44
44
44
44
44
44
45
46
47
48
49
50
51
52
53
53
53
53
53
53
53
53
53
53
53
53
53
53
53
53
53
53
53
53
54
54
54
54
54
54
54
54
54
54
54
54
54
54
54
54
54
54
54
54
55
55
55
55
55
55
55
55
55
55
55
55
55
55
55
55
55
55
55
55
56
56
56
56
56
56
56
56
56
56
56
56
56
56
56
56
56
56
56
56
57
58
59
60
60
60
60
60
60
60
60
60
60
60
60
60
61
61
61
61
61
61
61
61
61
61
61
61
61
62
62
62
62
62
62
62
62
62
62
62
62
62
63
64
65
66
66
66
66
66
66
66
66
67
68
69
70
71
72
77
78
79
80
81
82
83
84
85
100
115
130
131
132
133
142
151
152
153
154
155
156
157
158
159
179
199
219
239
240
241
242
255
268
281
282
283
284
292
293
294
295
296
basis_exponent
8.2360000000000000e+03
1.2350000000000000e+03

2
share/qmckl/test_data/chbrclf/metadata.txt
View File

@ -4,7 +4,7 @@ metadata_code_num_isSet 0
metadata_author_num_isSet 0
len_metadata_package_version 6
metadata_package_version
0.3.0
2.0.0
len_metadata_description 0
metadata_description
metadata_code

117822
share/qmckl/test_data/chbrclf/mo.txt
View File

File diff suppressed because it is too large Load Diff

2
share/qmckl/test_data/chbrclf/nucleus.txt
View File

@ -7,6 +7,8 @@ rank_nucleus_label 1
dims_nucleus_label 0 5
nucleus_num_isSet 1
nucleus_num 5
nucleus_repulsion_isSet 1
nucleus_repulsion 3.1823098794361579e+02
len_nucleus_point_group 0
nucleus_point_group
nucleus_charge

4
tools/build_makefile.py
View File

@ -236,15 +236,15 @@ def main():
output+= ["",
"## Test files",
"",
"$(header_tests): $(TANGLED_FILES)",
"$(test_qmckl_fo): $(test_qmckl_f)"]
output += ["",
"check_PROGRAMS = $(TESTS)" ]
for f in sorted(TESTS.keys()):
prefix = "tests_" + f.rsplit("/",1)[-1]
output += [ prefix + "_SOURCES = " + \
" ".join(TESTS[f]),
" ".join(TESTS[f]) + " $(header_tests)",
prefix + "_LDADD = src/libqmckl.la",
prefix + "_LDFLAGS = -no-install",
"" ]
tmp = "EXTRA_DIST += "

53
tools/lib.org
View File

@ -19,17 +19,19 @@
** Table of function arguments
#+NAME: test
| ~qmckl_context~ | ~context~ | in | Global state |
| ~char~ | ~transa~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~char~ | ~transb~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~int64_t~ | ~m~ | in | Number of points in the first set |
| ~int64_t~ | ~n~ | in | Number of points in the second set |
| ~double~ | ~A[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~int64_t~ | ~lda~ | in | Leading dimension of array ~A~ |
| ~double~ | ~B[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~int64_t~ | ~ldb~ | in | Leading dimension of array ~B~ |
| ~double~ | ~C[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~int64_t~ | ~ldc~ | in | Leading dimension of array ~C~ |
| Variable | Type | In/Out | Description |
|-----------+------------------+--------+-----------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| ~m~ | ~int64_t~ | in | Number of points in the first set |
| ~n~ | ~int64_t~ | in | Number of points in the second set |
| ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
*** Fortran-C type conversions
@ -57,8 +59,6 @@ ctypeid_d = { '' : ''
, 'qmckl_exit_code' : 'integer(c_int32_t)'
, 'integer' : 'integer(c_int32_t)'
, 'integer*8' : 'integer(c_int64_t)'
, 'integer' : 'integer(c_uint32_t)'
, 'integer*8' : 'integer(c_uint64_t)'
, 'real' : 'real(c_float)'
, 'real*8' : 'real(c_double)'
, 'character' : 'character(c_char)'
@ -74,9 +74,9 @@ def parse_table(table):
result = []
for line in [ [x.replace('~','') for x in y] for y in table]:
d = { "c_type" : line[0],
d = { "name" : line[0],
"c_type" : line[1],
"inout" : line[2].lower(),
"name" : line[1],
"comment" : line[3] }
# Handle inout
@ -88,12 +88,12 @@ def parse_table(table):
d["inout"] == "inout"
# Find dimensions (replace [] by [*] to get * in Fortran dimensions)
dims = d["name"].replace("[]","[*]").split('[')
dims = d["c_type"].replace("[]","[*]").split('[')
d["rank"] = len(dims) - 1
if d["rank"] == 0:
d["dims"] = []
else:
d["name"] = d["name"].split('[')[0].strip()
d["c_type"] = d["c_type"].split('[')[0].strip()
d["dims"] = [ x.replace(']','').strip() for x in dims[1:] ]
result.append(d)
@ -104,7 +104,7 @@ def parse_table(table):
*** Generates a C header
#+NAME: generate_c_header
#+BEGIN_SRC python :var table=test :var rettyp=[] :var fname=[] :results drawer :noweb yes :wrap "src c :tangle (eval h_func) :comments org"
#+BEGIN_SRC python :var table=test :var rettyp="qmckl_exit_code" :var fname=[] :results drawer :noweb yes :wrap "src c :tangle (eval h_func) :comments org"
<<parse_table>>
results = []
@ -133,6 +133,23 @@ return template
#+END_SRC
#+RESULTS: generate_c_header
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code [] (
const qmckl_context context,
const char transa,
const char transb,
const int64_t m,
const int64_t n,
const double* A,
const int64_t lda,
const double* B,
const int64_t ldb,
double* const C,
const int64_t ldc );
#+end_src
*** Generates a C interface to the Fortran function
#+NAME: generate_c_interface