mirror of https://github.com/TREX-CoE/qmckl.git
Added 'N' and 'T' in coord
This commit is contained in:
parent
d78890e31b
commit
1504330500
10
Makefile.am
10
Makefile.am
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@ -52,6 +52,7 @@ test_qmckl_f = tests/qmckl_f.f90
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test_qmckl_fo = tests/qmckl_f.o
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src_qmckl_f = src/qmckl_f.f90
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src_qmckl_fo = src/qmckl_f.o
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header_tests = tests/chbrclf.h
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fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
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dist_fortran_DATA = $(qmckl_f)
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@ -59,12 +60,11 @@ dist_fortran_DATA = $(qmckl_f)
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AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
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lib_LTLIBRARIES = src/libqmckl.la
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src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES)
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src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests)
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export qmckl_f qmckl_h srcdir
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CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o) \
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$(qmckl_h) $(qmckl_f)
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CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o)
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htmlize_el=share/doc/qmckl/html/htmlize.el
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@ -107,9 +107,9 @@ if QMCKL_DEVEL
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dist_src_DATA = $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES)
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BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(qmckl_f) $(qmckl_h)
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BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(qmckl_f) $(qmckl_h) $(header_tests)
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CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) share/doc/qmckl/html/index.html $(EXPORTED_FILES)
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CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) share/doc/qmckl/html/index.html $(EXPORTED_FILES) $(header_tests)
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EXTRA_DIST += \
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tools/build_doc.sh \
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Binary file not shown.
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After Width: | Height: | Size: 28 KiB |
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@ -217,7 +217,7 @@ end function qmckl_distance_sq_f
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*** Performance
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This function might be more efficient when ~A~ and ~B~ are
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This function is more efficient when ~A~ and ~B~ are
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transposed.
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** C interface :noexport:
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@ -326,7 +326,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
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test_qmckl_distance_sq = QMCKL_FAILURE
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do j=1,n
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do i=1,m
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@ -342,7 +342,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
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test_qmckl_distance_sq = QMCKL_FAILURE
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do j=1,n
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do i=1,m
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@ -358,7 +358,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
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test_qmckl_distance_sq = QMCKL_FAILURE
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do j=1,n
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do i=1,m
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@ -374,7 +374,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
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test_qmckl_distance_sq = QMCKL_FAILURE
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do j=1,n
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do i=1,m
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@ -385,15 +385,15 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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end do
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end do
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test_qmckl_distance_sq = 0
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test_qmckl_distance_sq = QMCKL_SUCCESS
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deallocate(A,B,C)
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end function test_qmckl_distance_sq
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test)
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int test_qmckl_distance_sq(qmckl_context context);
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assert(0 == test_qmckl_distance_sq(context));
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qmckl_exit_code test_qmckl_distance_sq(qmckl_context context);
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assert(test_qmckl_distance_sq(context) == QMCKL_SUCCESS);
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#+end_src
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* Distance
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@ -411,6 +411,9 @@ assert(0 == test_qmckl_distance_sq(context));
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C_{ij} = \sqrt{\sum_{k=1}^3 (A_{k,i}-B_{k,j})^2}
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\]
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If the input array is normal (~'N'~), the xyz coordinates are in
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the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
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#+NAME: qmckl_distance_args
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| qmckl_context | context | in | Global state |
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| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
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@ -595,8 +598,7 @@ end function qmckl_distance_f
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*** Performance
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This function might be more efficient when ~A~ and ~B~ are
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transposed.
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This function is more efficient when ~A~ and ~B~ are transposed.
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** C interface :noexport:
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@ -704,7 +706,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
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if (test_qmckl_dist /= 0) return
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test_qmckl_dist = -1
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test_qmckl_dist = QMCKL_FAILURE
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do j=1,n
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do i=1,m
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@ -720,7 +722,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
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if (test_qmckl_dist /= 0) return
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test_qmckl_dist = -1
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test_qmckl_dist = QMCKL_FAILURE
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do j=1,n
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do i=1,m
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@ -736,7 +738,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
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if (test_qmckl_dist /= 0) return
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test_qmckl_dist = -1
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test_qmckl_dist = QMCKL_FAILURE
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do j=1,n
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do i=1,m
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@ -752,7 +754,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
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if (test_qmckl_dist /= 0) return
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test_qmckl_dist = -1
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test_qmckl_dist = QMCKL_FAILURE
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do j=1,n
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do i=1,m
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@ -763,15 +765,15 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
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end do
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end do
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test_qmckl_dist = 0
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test_qmckl_dist = QMCKL_SUCCESS
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deallocate(A,B,C)
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end function test_qmckl_dist
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test)
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int test_qmckl_dist(qmckl_context context);
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assert(0 == test_qmckl_dist(context));
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qmckl_exit_code test_qmckl_dist(qmckl_context context);
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assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
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#+end_src
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* End of files :noexport:
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@ -25,6 +25,10 @@ up-spin and down-spin electrons, and the electron coordinates.
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#include "CHBrClF.h"
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int main() {
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qmckl_context context;
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context = qmckl_context_create();
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@ -128,7 +132,7 @@ bool qmckl_electron_provided(const qmckl_context context) {
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the data has not been provided. If the function returns
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successfully, the variable pointed by the pointer given in argument
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contains the requested data. Otherwise, this variable is untouched.
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#+NAME:post
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#+begin_src c :exports none
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if ( (ctx->electron.uninitialized & mask) != 0) {
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@ -137,7 +141,7 @@ if ( (ctx->electron.uninitialized & mask) != 0) {
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#+end_src
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*** Number of electrons
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code qmckl_get_electron_num (const qmckl_context context, int64_t* num);
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qmckl_exit_code qmckl_get_electron_up_num (const qmckl_context context, int64_t* up_num);
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@ -211,10 +215,10 @@ qmckl_get_electron_down_num (const qmckl_context context, int64_t* down_num) {
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#+end_src
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*** Number of walkers
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A walker is a set of electron coordinates that are arguments of
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the wave function. ~walk_num~ is the number of walkers.
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code qmckl_get_electron_walk_num (const qmckl_context context, int64_t* walk_num);
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#+end_src
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@ -242,12 +246,12 @@ qmckl_get_electron_walk_num (const qmckl_context context, int64_t* walk_num) {
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#+end_src
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*** Electron coordinates
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Returns the current electron coordinates. The pointer is assumed
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to point on a memory block of size ~3 * elec_num * walk_num~. In C
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the order of the indices is ~[walk_num][3][elec_num]~ and in
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Fortran it is ~(elec_num,3,walk_num)~.
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code qmckl_get_electron_coord (const qmckl_context context, double* coord);
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#+end_src
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@ -273,7 +277,6 @@ qmckl_get_electron_coord (const qmckl_context context, double* elec_coord) {
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}
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#+end_src
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** Initialization functions
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@ -451,25 +454,34 @@ qmckl_set_electron_coord(qmckl_context context, const double* coord) {
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** Test
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#+begin_src c :tangle (eval c_test)
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#+begin_src python :results output :exports none :tangle none
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import numpy as np
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#+end_src
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#+begin_src c :tangle (eval c_test)
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/* Reference input data */
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const int64_t walk_num = chbrclf_walk_num;
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const int64_t elec_num = chbrclf_elec_num;
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const int64_t elec_up_num = chbrclf_elec_up_num;
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const int64_t elec_dn_num = chbrclf_elec_dn_num;
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const double*** elec_coord = chbrclf_elec_coord;
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#define up_num ((int64_t) 3)
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#define down_num ((int64_t) 2)
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#define walk_num ((int64_t) 2)
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#define num (up_num+down_num)
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const int64_t nucl_num = chbrclf_nucl_num;
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const double* charge = chbrclf_charge;
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const double** nucl_coord = chbrclf_nucl_coord;
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double coord[walk_num*3*num] =
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{ 7.303633091022677881e+00, 1.375868694453235719e+01, 1.167371490471771217e-01,
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4.547755371567960836e+00, 3.245907105524011182e+00, 2.410764357550297110e-01,
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5.932816068137344523e+00, 1.491671465549257469e+01, 3.825374039119375236e-01,
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7.347336142660052083e+00, 1.341946976062362129e+00, 1.648917914228352322e+00,
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5.735221530102248444e+00, 1.064667491680036271e+01, 4.227201772236627297e-01,
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8.099550978782254163e+00, 6.861498941099086757e+00, 4.015884841159429036e-02,
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1.014757367558326173e+01, 5.219335322173662917e+00, 5.037004126899931322e-02,
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1.484094322159507051e+01, 9.777903829455864226e+00, 5.243007994024882767e-02,
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9.081723054990456845e+00, 5.499568496038920173e+00, 2.910446438899221347e-02,
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2.583154239492383653e+00, 1.442282811294904432e+00, 6.387191629878670451e-02 };
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double* coord = (double*) malloc(walk_num*num*3*sizeof(double));
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double* x = coord;
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for (int i=0 ; i<walk_num ; ++i) {
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for (int k=0 ; k<3 ; ++k) {
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for (int j=0 ; j<num ; ++j) {
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,*x = coord_in[i][j][k];
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x += 1;
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}
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}
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}
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/* --- */
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@ -533,7 +545,7 @@ for (size_t i=0 ; i<3*num ; ++i) {
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#+end_src
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* Computation
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The computed data is stored in the context so that it can be reused
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by different kernels. To ensure that the data is valid, for each
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computed data the date of the context is stored when it is computed.
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@ -553,12 +565,12 @@ qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* di
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* distance)
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{
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qmckl_exit_code rc;
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_exit_code rc;
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rc = qmckl_provide_ee_distance(context);
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if (rc != QMCKL_SUCCESS) return rc;
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@ -581,7 +593,6 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context);
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
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{
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qmckl_exit_code rc;
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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@ -672,16 +683,15 @@ integer function qmckl_compute_ee_distance_f(context, elec_num, walk_num, coord,
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return
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endif
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!$OMP PARALLEL DO DEFAULT(NONE) &
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!$OMP SHARED(elec_num, walk_num, coord, ee_distance)
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!$OMP PRIVATE(k)
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do k=1,walk_num
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info = qmckl_distance(context, 'T', 'T', elec_num, elec_num, &
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coord(1,1,k), elec_num, &
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coord(1,1,k), elec_num, &
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ee_distance(1,1,k), elec_num)
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if (info /= QMCKL_SUCCESS) then
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exit
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endif
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end do
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!$OMP END PARALLEL DO
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end function qmckl_compute_ee_distance_f
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#+end_src
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@ -722,19 +732,33 @@ qmckl_exit_code qmckl_compute_ee_distance (
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*** Test
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#+begin_src c :tangle (eval c_test)
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/* Reference input data */
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assert(qmckl_electron_provided(context));
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double ee_distance[walk_num*num*num];
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rc = qmckl_get_electron_ee_distance(context, ee_distance);
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// (e1,e2,w)
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// (0,0,0) == 0.
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assert(ee_distance[0] == 0.);
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// (1,0,0) == (0,1,0)
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assert(ee_distance[1] == ee_distance[num]);
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assert(fabs(ee_distance[1]-8.6114953086801) < 1.e-12);
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// value of (1,0,0)
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assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);
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// (0,0,1) == 0.
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assert(ee_distance[num*num] == 0.);
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// (1,0,1) == (0,1,1)
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assert(ee_distance[num*num+1] == ee_distance[num*num+num]);
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// value of (1,0,1)
|
||||
assert(fabs(ee_distance[num*num+1]-6.5517646321055665) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
** Electron-nucleus distances
|
||||
** Electron-nucleus distances
|
||||
|
||||
*** Get
|
||||
|
||||
|
|
@ -745,12 +769,13 @@ qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* di
|
|||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance)
|
||||
{
|
||||
qmckl_exit_code rc;
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
rc = qmckl_provide_en_distance(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
|
|
@ -773,7 +798,6 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context);
|
|||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
|
||||
{
|
||||
qmckl_exit_code rc;
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
|
|
@ -838,7 +862,7 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
|
|||
| int64_t | nucl_num | in | Number of nuclei |
|
||||
| int64_t | walk_num | in | Number of walkers |
|
||||
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
|
||||
| double | nucl_coord[walk_num][3][elec_num] | in | Nuclear coordinates |
|
||||
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
|
||||
| double | en_distance[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
|
|
@ -851,7 +875,7 @@ integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_n
|
|||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: elec_coord(elec_num,3,walk_num)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3,walk_num)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
double precision , intent(out) :: en_distance(elec_num,nucl_num,walk_num)
|
||||
|
||||
integer*8 :: k
|
||||
|
|
@ -878,16 +902,15 @@ integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_n
|
|||
return
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||||
!$OMP SHARED(elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance)
|
||||
!$OMP PRIVATE(k)
|
||||
do k=1,walk_num
|
||||
info = qmckl_distance(context, 'T', 'T', elec_num, nucl_num, &
|
||||
elec_coord(1,1,k), elec_num, &
|
||||
nucl_coord, nucl_num, &
|
||||
en_distance(1,1,k), elec_num)
|
||||
if (info /= QMCKL_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
end function qmckl_compute_en_distance_f
|
||||
#+end_src
|
||||
|
|
@ -919,7 +942,7 @@ qmckl_exit_code qmckl_compute_en_distance (
|
|||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num)
|
||||
real (c_double ) , intent(in) :: nucl_coord(elec_num,3,walk_num)
|
||||
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
|
||||
real (c_double ) , intent(out) :: en_distance(elec_num,nucl_num,walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_en_distance_f
|
||||
|
|
@ -932,13 +955,40 @@ qmckl_exit_code qmckl_compute_en_distance (
|
|||
*** Test
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
/* Reference input data */
|
||||
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
double en_distance[walk_num*num*num];
|
||||
rc = qmckl_get_electron_en_distance(context, en_distance);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_charge (context, charge);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, &(nucl_coord[0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
|
||||
double en_distance[walk_num][nucl_num][num];
|
||||
|
||||
rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
// (e,n,w) in Fortran notation
|
||||
// (1,1,1)
|
||||
assert(fabs(en_distance[0][0][0] - 6.855624268793153) < 1.e-12);
|
||||
|
||||
// (2,1,1)
|
||||
assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);
|
||||
|
||||
// (1,2,1)
|
||||
assert(fabs(en_distance[0][1][0] - 8.143800105434433) < 1.e-12);
|
||||
|
||||
// (2,2,1)
|
||||
assert(fabs(en_distance[0][1][1] - 5.16360835635664) < 1.e-12);
|
||||
|
||||
// (4,3,2)
|
||||
assert(fabs(en_distance[1][2][3] - 12.599138999960012) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
|
|
|||
|
|
@ -1,10 +1,10 @@
|
|||
#i+TITLE: Nucleus
|
||||
# +SETUPFILE: ../tools/theme.setup
|
||||
# +INCLUDE: ../tools/lib.org
|
||||
#+TITLE: Nucleus
|
||||
#+SETUPFILE: ../tools/theme.setup
|
||||
#+INCLUDE: ../tools/lib.org
|
||||
|
||||
A ll the data relative to the molecular geometry is described here.
|
||||
All the data relative to the molecular geometry is described here.
|
||||
|
||||
* Headers :noexport:
|
||||
* Headers :noexport:
|
||||
#+begin_src elisp :noexport :results none
|
||||
( org-babel-lob-ingest "../tools/lib.org")
|
||||
#+end_src
|
||||
|
|
@ -24,6 +24,9 @@ A ll the data relative to the molecular geometry is described here.
|
|||
#ifdef HAVE_CONFIG_H
|
||||
#include "config.h"
|
||||
#endif
|
||||
|
||||
#include "chbrclf.h"
|
||||
|
||||
int main() {
|
||||
qmckl_context context;
|
||||
context = qmckl_context_create();
|
||||
|
|
@ -63,7 +66,7 @@ int main() {
|
|||
| ~num~ | int64_t | Total number of nuclei |
|
||||
| ~provided~ | bool | If true, ~nucleus~ is valid |
|
||||
| ~charge~ | double[num] | Nuclear charges |
|
||||
| ~coord~ | double[3][num] | Nuclear coordinates |
|
||||
| ~coord~ | double[3][num] | Nuclear coordinates, in transposed format |
|
||||
| ~nn_distance~ | double[num][num] | Nucleus-nucleus distances |
|
||||
| ~nn_distance_date~ | int64_t | Date when Nucleus-nucleus distances were computed |
|
||||
| ~repulsion~ | double | Nuclear repulsion energy |
|
||||
|
|
@ -93,9 +96,9 @@ typedef struct qmckl_nucleus_struct {
|
|||
** Access functions
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
qmckl_exit_code qmckl_get_nucleus_num (const qmckl_context context, int64_t* num);
|
||||
qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* charge);
|
||||
qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, double* coord);
|
||||
qmckl_exit_code qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num);
|
||||
qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* const charge);
|
||||
qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord);
|
||||
#+end_src
|
||||
|
||||
#+NAME:post
|
||||
|
|
@ -107,19 +110,29 @@ if ( (ctx->nucleus.uninitialized & mask) != 0) {
|
|||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_get_nucleus_num (const qmckl_context context, int64_t* num) {
|
||||
qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
}
|
||||
|
||||
if (num == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_get_nucleus_num",
|
||||
"num is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 0;
|
||||
|
||||
if ( (ctx->nucleus.uninitialized & mask) != 0) {
|
||||
return QMCKL_NOT_PROVIDED;
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_get_nucleus_num",
|
||||
"nucleus data is not provided");
|
||||
}
|
||||
|
||||
assert (ctx->nucleus.num >= (int64_t) 0);
|
||||
|
|
@ -130,19 +143,29 @@ qmckl_get_nucleus_num (const qmckl_context context, int64_t* num) {
|
|||
|
||||
|
||||
qmckl_exit_code
|
||||
qmckl_get_nucleus_charge (const qmckl_context context, double* charge) {
|
||||
qmckl_get_nucleus_charge (const qmckl_context context, double* const charge) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
}
|
||||
|
||||
if (charge == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_get_nucleus_charge",
|
||||
"charge is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
|
||||
if ( (ctx->nucleus.uninitialized & mask) != 0) {
|
||||
return QMCKL_NOT_PROVIDED;
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_get_nucleus_charge",
|
||||
"nucleus data is not provided");
|
||||
}
|
||||
|
||||
assert (ctx->nucleus.charge != NULL);
|
||||
|
|
@ -151,24 +174,37 @@ qmckl_get_nucleus_charge (const qmckl_context context, double* charge) {
|
|||
qmckl_exit_code rc;
|
||||
rc = qmckl_get_nucleus_num(context, &nucl_num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
double* result = memcpy(charge, ctx->nucleus.charge, nucl_num*sizeof(double));
|
||||
if (result == NULL) return QMCKL_FAILURE;
|
||||
|
||||
|
||||
memcpy(charge, ctx->nucleus.charge, nucl_num*sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
|
||||
|
||||
qmckl_exit_code
|
||||
qmckl_get_nucleus_coord (const qmckl_context context, double* coord) {
|
||||
|
||||
qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
}
|
||||
|
||||
if (transp != 'N' && transp != 'T') {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_get_nucleus_coord",
|
||||
"transp should be 'N' or 'T'");
|
||||
}
|
||||
|
||||
if (coord == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_3,
|
||||
"qmckl_get_nucleus_coord",
|
||||
"coord is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
if ( (ctx->nucleus.uninitialized & mask) != 0) {
|
||||
|
|
@ -179,12 +215,18 @@ qmckl_get_nucleus_coord (const qmckl_context context, double* coord) {
|
|||
qmckl_exit_code rc;
|
||||
rc = qmckl_get_nucleus_num(context, &nucl_num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
|
||||
assert (ctx->nucleus.coord != NULL);
|
||||
|
||||
double* result = memcpy(coord, ctx->nucleus.coord, 3*nucl_num*sizeof(double));
|
||||
if (result == NULL) return QMCKL_FAILURE;
|
||||
|
||||
if (transp == 'N') {
|
||||
rc = qmckl_transpose(context, nucl_num, 3,
|
||||
ctx->nucleus.coord, nucl_num,
|
||||
coord, 3);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
} else {
|
||||
memcpy(coord, ctx->nucleus.coord, 3*nucl_num*sizeof(double));
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
|
@ -218,7 +260,7 @@ bool qmckl_nucleus_provided(const qmckl_context context) {
|
|||
#+begin_src c :comments org :tangle (eval h_func)
|
||||
qmckl_exit_code qmckl_set_nucleus_num (qmckl_context context, const int64_t num);
|
||||
qmckl_exit_code qmckl_set_nucleus_charge (qmckl_context context, const double* charge);
|
||||
qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const double* coord);
|
||||
qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const char transp, const double* coord);
|
||||
#+end_src
|
||||
|
||||
#+NAME:pre2
|
||||
|
|
@ -240,7 +282,7 @@ return QMCKL_SUCCESS;
|
|||
|
||||
|
||||
To set the number of nuclei, use
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_set_nucleus_num(qmckl_context context, const int64_t num) {
|
||||
|
|
@ -261,13 +303,20 @@ qmckl_set_nucleus_num(qmckl_context context, const int64_t num) {
|
|||
}
|
||||
#+end_src
|
||||
|
||||
The following function sets the nuclear charges of all the atoms.
|
||||
The following function sets the nuclear charges of all the atoms.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
|
||||
<<pre2>>
|
||||
|
||||
if (charge == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_nucleus_charge",
|
||||
"charge is a null pointer");
|
||||
}
|
||||
|
||||
int64_t num;
|
||||
qmckl_exit_code rc;
|
||||
|
||||
|
|
@ -275,7 +324,7 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
|
|||
|
||||
rc = qmckl_get_nucleus_num(context, &num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
|
||||
if (ctx->nucleus.charge != NULL) {
|
||||
qmckl_free(context, ctx->nucleus.charge);
|
||||
ctx->nucleus.charge= NULL;
|
||||
|
|
@ -294,7 +343,7 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
|
|||
}
|
||||
ctx->nucleus.charge= memcpy(ctx->nucleus.charge, charge, num*sizeof(double));
|
||||
assert (ctx->nucleus.charge != NULL);
|
||||
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
#+end_src
|
||||
|
|
@ -304,24 +353,24 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
|
|||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_set_nucleus_coord(qmckl_context context, const double* coord) {
|
||||
qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double* coord) {
|
||||
<<pre2>>
|
||||
|
||||
int64_t num;
|
||||
int64_t nucl_num;
|
||||
qmckl_exit_code rc;
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
rc = qmckl_get_nucleus_num(context, &num);
|
||||
rc = qmckl_get_nucleus_num(context, &nucl_num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
|
||||
if (ctx->nucleus.coord != NULL) {
|
||||
qmckl_free(context, ctx->nucleus.coord);
|
||||
ctx->nucleus.coord = NULL;
|
||||
}
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = 3*num*sizeof(double);
|
||||
mem_info.size = 3*nucl_num*sizeof(double);
|
||||
|
||||
assert(ctx->nucleus.coord == NULL);
|
||||
|
||||
|
|
@ -332,9 +381,15 @@ qmckl_set_nucleus_coord(qmckl_context context, const double* coord) {
|
|||
"qmckl_set_nucleus_coord",
|
||||
NULL);
|
||||
}
|
||||
ctx->nucleus.coord = memcpy(ctx->nucleus.coord, coord, 3*num*sizeof(double));
|
||||
assert (ctx->nucleus.coord != NULL);
|
||||
|
||||
if (transp == 'N') {
|
||||
rc = qmckl_transpose(context, 3, nucl_num,
|
||||
coord, 3,
|
||||
ctx->nucleus.coord, nucl_num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
} else {
|
||||
memcpy(ctx->nucleus.coord, coord, 3*nucl_num*sizeof(double));
|
||||
}
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
#+end_src
|
||||
|
|
@ -342,23 +397,10 @@ qmckl_set_nucleus_coord(qmckl_context context, const double* coord) {
|
|||
** Test
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
/* Reference input data */
|
||||
const int64_t nucl_num = chbrclf_nucl_num;
|
||||
const double* nucl_charge = chbrclf_charge;
|
||||
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
||||
|
||||
#define num ((int64_t) 9)
|
||||
|
||||
double charge[num] = { 6., 6., 6., 7., 7., 1., 1., 1., 1. };
|
||||
|
||||
double coord[3*num] =
|
||||
{ 4.166279566732572e-01, -1.526183863767697e+00, 1.041604719335635e+00,
|
||||
-1.903457631371503e+00, 2.242154435363994e+00, 6.550163404813796e-01,
|
||||
-3.575005445908036e+00, -3.063638942318878e+00, 2.086739409279095e+00,
|
||||
2.060062599100338e+00, -1.623431626827498e+00, -1.930074272670425e+00,
|
||||
9.491495662916423e-01, 3.808343139803397e-01, 4.077482772289367e+00,
|
||||
1.841031662652821e+00, -2.945591662994877e+00, -3.670011011125464e+00,
|
||||
0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00,
|
||||
0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00,
|
||||
0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00};
|
||||
|
||||
/* --- */
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
|
@ -370,42 +412,50 @@ rc = qmckl_get_nucleus_num (context, &n);
|
|||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
|
||||
rc = qmckl_set_nucleus_num (context, num);
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
rc = qmckl_get_nucleus_num (context, &n);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(n == num);
|
||||
assert(n == nucl_num);
|
||||
|
||||
double coord2[3*num];
|
||||
double nucl_coord2[3*nucl_num];
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, coord2);
|
||||
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, coord);
|
||||
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]));
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, coord2);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
for (size_t i=0 ; i<3*num ; ++i) {
|
||||
assert( coord[i] == coord2[i] );
|
||||
}
|
||||
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
double charge2[num];
|
||||
rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
for (size_t k=0 ; k<3 ; ++k) {
|
||||
for (size_t i=0 ; i<nucl_num ; ++i) {
|
||||
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
|
||||
}
|
||||
}
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, charge2);
|
||||
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
for (size_t i=0 ; i<3*nucl_num ; ++i) {
|
||||
assert( nucl_coord[i] == nucl_coord2[i] );
|
||||
}
|
||||
|
||||
double nucl_charge2[nucl_num];
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_charge(context, charge);
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, charge2);
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
for (size_t i=0 ; i<num ; ++i) {
|
||||
assert( charge[i] == charge2[i] );
|
||||
for (size_t i=0 ; i<nucl_num ; ++i) {
|
||||
assert( nucl_charge[i] == nucl_charge2[i] );
|
||||
}
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
#+end_src
|
||||
|
|
@ -462,19 +512,19 @@ qmckl_exit_code qmckl_provide_nn_distance(qmckl_context context)
|
|||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
|
||||
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
|
||||
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->nucleus.nn_distance == NULL) {
|
||||
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->nucleus.num * ctx->nucleus.num * sizeof(double);
|
||||
double* nn_distance = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
|
||||
if (nn_distance == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
|
|
@ -547,7 +597,7 @@ qmckl_exit_code qmckl_compute_nn_distance (
|
|||
double* const nn_distance );
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_nn_distance_args,rettyp="qmckl_exit_code",fname="qmckl_compute_nn_distance")
|
||||
|
||||
#+RESULTS:
|
||||
|
|
@ -578,12 +628,11 @@ qmckl_exit_code qmckl_compute_nn_distance (
|
|||
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
|
||||
double distance[num*num];
|
||||
rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
double distance[nucl_num*nucl_num];
|
||||
rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
assert(distance[0] == 0.);
|
||||
assert(distance[1] == distance[num]);
|
||||
assert(fabs(distance[1]-4.164450441785663) < 1.e-12);
|
||||
assert(distance[1] == distance[nucl_num]);
|
||||
assert(fabs(distance[1]-2.070304721365169) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
|
@ -642,7 +691,7 @@ qmckl_exit_code qmckl_provide_nucleus_repulsion(qmckl_context context)
|
|||
|
||||
rc = qmckl_provide_nn_distance(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
|
||||
rc = qmckl_compute_nucleus_repulsion(context,
|
||||
ctx->nucleus.num,
|
||||
ctx->nucleus.charge,
|
||||
|
|
@ -651,7 +700,7 @@ qmckl_exit_code qmckl_provide_nucleus_repulsion(qmckl_context context)
|
|||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
|
||||
ctx->nucleus.repulsion_date = ctx->date;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
|
|
@ -695,10 +744,9 @@ integer function qmckl_compute_nucleus_repulsion_f(context, nucl_num, charge, nn
|
|||
energy = 0.d0
|
||||
do j=2, nucl_num
|
||||
do i=1, j-1
|
||||
energy = energy + charge(i) * charge(j) / nn_distance(i,j)
|
||||
energy = energy + charge(i) * charge(j) / nn_distance(i,j)
|
||||
end do
|
||||
end do
|
||||
print *, energy
|
||||
|
||||
end function qmckl_compute_nucleus_repulsion_f
|
||||
#+end_src
|
||||
|
|
@ -746,7 +794,7 @@ assert(qmckl_nucleus_provided(context));
|
|||
|
||||
double rep;
|
||||
rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
assert(rep - 163.50434957121263 < 1.e-10);
|
||||
assert(rep - 318.2309879436158 < 1.e-10);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
|
@ -787,8 +835,6 @@ assert(rep - 163.50434957121263 < 1.e-10);
|
|||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
| | color |
|
||||
| | listings |
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
|
|
|
|||
|
|
@ -0,0 +1,677 @@
|
|||
#+TITLE: Data for Tests
|
||||
|
||||
# -*- org-image-actual-width: 300 -*-
|
||||
|
||||
* CHBrClF
|
||||
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
in the aug-cc-pVTZ basis set. This is a non-symmetric molecule made
|
||||
of 5 atoms, heavy and light one. The aug-cc-pVTZ basis set has both
|
||||
diffuse and compact Gaussians, with large and small contractions,
|
||||
and with a high maximum angular momentum.
|
||||
|
||||
[[./chbrclf.png]]
|
||||
|
||||
| Number of atoms | 5 |
|
||||
| Number of alpha electrons | 34 |
|
||||
| Number of beta electrons | 34 |
|
||||
| Max number of primitives | 15 |
|
||||
| Highest angular momentum | F |
|
||||
| Atomic basis set | aug-cc-pVTZ |
|
||||
| Nuclear repulsion energy | 318.2309879436158 |
|
||||
| Number of primitives | 502 |
|
||||
| Number of cartesian basis functions | 263 |
|
||||
| Number of molecular orbitals | 224 |
|
||||
| Hartree-Fock energy | -3169.90467157 Ha |
|
||||
|
||||
|
||||
** XYZ coordinates
|
||||
|
||||
#+BEGIN_example
|
||||
5
|
||||
CHBrClF
|
||||
C 0.580107 0.471341 0.411546
|
||||
H 0.618322 0.595674 1.499355
|
||||
F 0.786938 1.650849 -0.204021
|
||||
Cl 1.850884 -0.689476 -0.067323
|
||||
Br -1.218470 -0.187436 -0.028227
|
||||
#+END_example
|
||||
|
||||
Nuclear coordinates are stored in atomic units in transposed format.
|
||||
|
||||
#+begin_src c :tangle ../tests/chbrclf.h
|
||||
#define chbrclf_nucl_num ((int64_t) 5)
|
||||
|
||||
const double chbrclf_charge[chbrclf_nucl_num] = { 6., 1., 9., 17., 35. };
|
||||
|
||||
const double chbrclf_nucl_coord[3][chbrclf_nucl_num] =
|
||||
{ { 1.096243353458458e+00, 1.168459237342663e+00, 1.487097297712132e+00, 3.497663849983889e+00, -2.302574592081335e+00 },
|
||||
{ 8.907054016973815e-01, 1.125660720053393e+00, 3.119652484478797e+00, -1.302920810073182e+00, -3.542027060505035e-01 },
|
||||
{ 7.777092280258892e-01, 2.833370314829343e+00, -3.855438138411500e-01, -1.272220319439064e-01, -5.334129934317614e-02 } };
|
||||
#+end_src
|
||||
|
||||
** Atomic basis set
|
||||
|
||||
#+BEGIN_example
|
||||
HYDROGEN
|
||||
S 5
|
||||
1 3.387000E+01 6.068000E-03
|
||||
2 5.095000E+00 4.530800E-02
|
||||
3 1.159000E+00 2.028220E-01
|
||||
4 3.258000E-01 5.039030E-01
|
||||
5 1.027000E-01 3.834210E-01
|
||||
S 1
|
||||
1 3.258000E-01 1.000000E+00
|
||||
S 1
|
||||
1 1.027000E-01 1.000000E+00
|
||||
S 1
|
||||
1 0.0252600 1.0000000
|
||||
P 1
|
||||
1 1.407000E+00 1.000000E+00
|
||||
P 1
|
||||
1 3.880000E-01 1.000000E+00
|
||||
P 1
|
||||
1 0.1020000 1.0000000
|
||||
D 1
|
||||
1 1.057000E+00 1.0000000
|
||||
D 1
|
||||
1 0.2470000 1.0000000
|
||||
|
||||
CARBON
|
||||
S 10
|
||||
1 8.236000E+03 5.310000E-04
|
||||
2 1.235000E+03 4.108000E-03
|
||||
3 2.808000E+02 2.108700E-02
|
||||
4 7.927000E+01 8.185300E-02
|
||||
5 2.559000E+01 2.348170E-01
|
||||
6 8.997000E+00 4.344010E-01
|
||||
7 3.319000E+00 3.461290E-01
|
||||
8 9.059000E-01 3.937800E-02
|
||||
9 3.643000E-01 -8.983000E-03
|
||||
10 1.285000E-01 2.385000E-03
|
||||
S 10
|
||||
1 8.236000E+03 -1.130000E-04
|
||||
2 1.235000E+03 -8.780000E-04
|
||||
3 2.808000E+02 -4.540000E-03
|
||||
4 7.927000E+01 -1.813300E-02
|
||||
5 2.559000E+01 -5.576000E-02
|
||||
6 8.997000E+00 -1.268950E-01
|
||||
7 3.319000E+00 -1.703520E-01
|
||||
8 9.059000E-01 1.403820E-01
|
||||
9 3.643000E-01 5.986840E-01
|
||||
10 1.285000E-01 3.953890E-01
|
||||
S 1
|
||||
1 9.059000E-01 1.000000E+00
|
||||
S 1
|
||||
1 1.285000E-01 1.000000E+00
|
||||
S 1
|
||||
1 0.0440200 1.0000000
|
||||
P 5
|
||||
1 1.871000E+01 1.403100E-02
|
||||
2 4.133000E+00 8.686600E-02
|
||||
3 1.200000E+00 2.902160E-01
|
||||
4 3.827000E-01 5.010080E-01
|
||||
5 1.209000E-01 3.434060E-01
|
||||
P 1
|
||||
1 3.827000E-01 1.000000E+00
|
||||
P 1
|
||||
1 1.209000E-01 1.000000E+00
|
||||
P 1
|
||||
1 0.0356900 1.0000000
|
||||
D 1
|
||||
1 1.097000E+00 1.000000E+00
|
||||
D 1
|
||||
1 3.180000E-01 1.000000E+00
|
||||
D 1
|
||||
1 0.1000000 1.0000000
|
||||
F 1
|
||||
1 7.610000E-01 1.0000000
|
||||
F 1
|
||||
1 0.2680000 1.0000000
|
||||
|
||||
FLUORINE
|
||||
S 10
|
||||
1 1.950000E+04 5.070000E-04
|
||||
2 2.923000E+03 3.923000E-03
|
||||
3 6.645000E+02 2.020000E-02
|
||||
4 1.875000E+02 7.901000E-02
|
||||
5 6.062000E+01 2.304390E-01
|
||||
6 2.142000E+01 4.328720E-01
|
||||
7 7.950000E+00 3.499640E-01
|
||||
8 2.257000E+00 4.323300E-02
|
||||
9 8.815000E-01 -7.892000E-03
|
||||
10 3.041000E-01 2.384000E-03
|
||||
S 10
|
||||
1 1.950000E+04 -1.170000E-04
|
||||
2 2.923000E+03 -9.120000E-04
|
||||
3 6.645000E+02 -4.717000E-03
|
||||
4 1.875000E+02 -1.908600E-02
|
||||
5 6.062000E+01 -5.965500E-02
|
||||
6 2.142000E+01 -1.400100E-01
|
||||
7 7.950000E+00 -1.767820E-01
|
||||
8 2.257000E+00 1.716250E-01
|
||||
9 8.815000E-01 6.050430E-01
|
||||
10 3.041000E-01 3.695120E-01
|
||||
S 1
|
||||
1 2.257000E+00 1.000000E+00
|
||||
S 1
|
||||
1 3.041000E-01 1.000000E+00
|
||||
S 1
|
||||
1 0.0915800 1.0000000
|
||||
P 5
|
||||
1 4.388000E+01 1.666500E-02
|
||||
2 9.926000E+00 1.044720E-01
|
||||
3 2.930000E+00 3.172600E-01
|
||||
4 9.132000E-01 4.873430E-01
|
||||
5 2.672000E-01 3.346040E-01
|
||||
P 1
|
||||
1 9.132000E-01 1.000000E+00
|
||||
P 1
|
||||
1 2.672000E-01 1.000000E+00
|
||||
P 1
|
||||
1 0.0736100 1.0000000
|
||||
D 1
|
||||
1 3.107000E+00 1.000000E+00
|
||||
D 1
|
||||
1 8.550000E-01 1.000000E+00
|
||||
D 1
|
||||
1 0.2920000 1.0000000
|
||||
F 1
|
||||
1 1.917000E+00 1.0000000
|
||||
F 1
|
||||
1 0.7240000 1.0000000
|
||||
|
||||
S 20
|
||||
1 1.063900E+07 7.000000E-07
|
||||
2 1.593400E+06 5.700000E-06
|
||||
3 3.626100E+05 3.030000E-05
|
||||
4 1.027000E+05 1.275000E-04
|
||||
5 3.350100E+04 4.659000E-04
|
||||
6 1.209300E+04 1.509600E-03
|
||||
7 4.715900E+03 4.485200E-03
|
||||
8 1.955600E+03 1.198350E-02
|
||||
9 8.526100E+02 2.895710E-02
|
||||
10 3.876700E+02 5.815660E-02
|
||||
11 1.826800E+02 8.881330E-02
|
||||
12 8.824500E+01 4.452440E-02
|
||||
13 3.926300E+01 -2.060387E-01
|
||||
14 1.923400E+01 -5.127017E-01
|
||||
15 9.405700E+00 -1.509349E-01
|
||||
16 4.160100E+00 6.789203E-01
|
||||
17 1.899500E+00 5.817697E-01
|
||||
18 6.047200E-01 4.675550E-02
|
||||
19 3.011400E-01 -1.118250E-02
|
||||
20 1.251500E-01 2.440200E-03
|
||||
S 20
|
||||
1 1.063900E+07 -2.000000E-07
|
||||
2 1.593400E+06 -1.800000E-06
|
||||
3 3.626100E+05 -9.300000E-06
|
||||
4 1.027000E+05 -3.910000E-05
|
||||
5 3.350100E+04 -1.428000E-04
|
||||
6 1.209300E+04 -4.628000E-04
|
||||
7 4.715900E+03 -1.375000E-03
|
||||
8 1.955600E+03 -3.678400E-03
|
||||
9 8.526100E+02 -8.898100E-03
|
||||
10 3.876700E+02 -1.795290E-02
|
||||
11 1.826800E+02 -2.757320E-02
|
||||
12 8.824500E+01 -1.409530E-02
|
||||
13 3.926300E+01 6.725610E-02
|
||||
14 1.923400E+01 1.766928E-01
|
||||
15 9.405700E+00 5.288610E-02
|
||||
16 4.160100E+00 -3.075955E-01
|
||||
17 1.899500E+00 -4.700658E-01
|
||||
18 6.047200E-01 2.558761E-01
|
||||
19 3.011400E-01 6.980341E-01
|
||||
20 1.251500E-01 2.967256E-01
|
||||
S 1
|
||||
1 6.047200E-01 1.000000E+00
|
||||
S 1
|
||||
1 1.251500E-01 1.000000E+00
|
||||
S 1
|
||||
1 0.0455930 1.0000000
|
||||
P 13
|
||||
1 8.676500E+03 4.357000E-04
|
||||
2 2.055900E+03 3.781500E-03
|
||||
3 6.662300E+02 2.047820E-02
|
||||
4 2.531000E+02 7.928340E-02
|
||||
5 1.061200E+02 2.178473E-01
|
||||
6 4.724200E+01 3.878585E-01
|
||||
7 2.182500E+01 3.594350E-01
|
||||
8 9.968400E+00 1.121995E-01
|
||||
9 4.517100E+00 4.387400E-03
|
||||
10 1.998200E+00 1.780900E-03
|
||||
11 7.098800E-01 -4.576000E-04
|
||||
12 2.814500E-01 2.122000E-04
|
||||
13 1.020400E-01 -7.340000E-05
|
||||
P 9
|
||||
1 6.633000E+02 -6.521450E-04
|
||||
2 1.568000E+02 -5.194450E-03
|
||||
3 4.998000E+01 -2.469380E-02
|
||||
4 1.842000E+01 -7.281670E-02
|
||||
5 7.240000E+00 -1.340300E-01
|
||||
6 2.922000E+00 -9.477420E-02
|
||||
7 1.022000E+00 2.622890E-01
|
||||
8 3.818000E-01 5.646670E-01
|
||||
9 1.301000E-01 3.412500E-01
|
||||
P 1
|
||||
1 1.022000E+00 1.000000E+00
|
||||
P 1
|
||||
1 1.301000E-01 1.000000E+00
|
||||
P 1
|
||||
1 0.0419000 1.0000000
|
||||
D 1
|
||||
1 1.046000E+00 1.000000E+00
|
||||
D 1
|
||||
1 3.440000E-01 1.000000E+00
|
||||
D 1
|
||||
1 0.1350000 1.0000000
|
||||
F 1
|
||||
1 7.060000E-01 1.0000000
|
||||
F 1
|
||||
1 0.3120000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 15
|
||||
1 4.561000E+05 4.929700E-05
|
||||
2 6.833000E+04 3.830290E-04
|
||||
3 1.555000E+04 2.008540E-03
|
||||
4 4.405000E+03 8.385580E-03
|
||||
5 1.439000E+03 2.947030E-02
|
||||
6 5.204000E+02 8.783250E-02
|
||||
7 2.031000E+02 2.114730E-01
|
||||
8 8.396000E+01 3.653640E-01
|
||||
9 3.620000E+01 3.408840E-01
|
||||
10 1.583000E+01 1.021330E-01
|
||||
11 6.334000E+00 3.116750E-03
|
||||
12 2.694000E+00 1.057510E-03
|
||||
13 9.768000E-01 -3.780000E-04
|
||||
14 4.313000E-01 1.561360E-04
|
||||
15 1.625000E-01 -5.141260E-05
|
||||
S 15
|
||||
1 4.561000E+05 -1.383040E-05
|
||||
2 6.833000E+04 -1.072790E-04
|
||||
3 1.555000E+04 -5.650830E-04
|
||||
4 4.405000E+03 -2.361350E-03
|
||||
5 1.439000E+03 -8.458860E-03
|
||||
6 5.204000E+02 -2.596380E-02
|
||||
7 2.031000E+02 -6.863620E-02
|
||||
8 8.396000E+01 -1.418740E-01
|
||||
9 3.620000E+01 -1.993190E-01
|
||||
10 1.583000E+01 -1.956620E-02
|
||||
11 6.334000E+00 4.997410E-01
|
||||
12 2.694000E+00 5.637360E-01
|
||||
13 9.768000E-01 7.903250E-02
|
||||
14 4.313000E-01 -8.350910E-03
|
||||
15 1.625000E-01 2.324560E-03
|
||||
S 15
|
||||
1 4.561000E+05 4.185460E-06
|
||||
2 6.833000E+04 3.243950E-05
|
||||
3 1.555000E+04 1.711050E-04
|
||||
4 4.405000E+03 7.141760E-04
|
||||
5 1.439000E+03 2.567050E-03
|
||||
6 5.204000E+02 7.885520E-03
|
||||
7 2.031000E+02 2.108670E-02
|
||||
8 8.396000E+01 4.422640E-02
|
||||
9 3.620000E+01 6.516700E-02
|
||||
10 1.583000E+01 6.030120E-03
|
||||
11 6.334000E+00 -2.064950E-01
|
||||
12 2.694000E+00 -4.058710E-01
|
||||
13 9.768000E-01 7.595580E-02
|
||||
14 4.313000E-01 7.256610E-01
|
||||
15 1.625000E-01 3.944230E-01
|
||||
S 1
|
||||
1 9.768000E-01 1.000000E+00
|
||||
S 1
|
||||
1 1.625000E-01 1.000000E+00
|
||||
S 1
|
||||
1 0.0591000 1.0000000
|
||||
P 9
|
||||
1 6.633000E+02 2.404480E-03
|
||||
2 1.568000E+02 1.921480E-02
|
||||
3 4.998000E+01 8.850970E-02
|
||||
4 1.842000E+01 2.560200E-01
|
||||
5 7.240000E+00 4.369270E-01
|
||||
6 2.922000E+00 3.503340E-01
|
||||
7 1.022000E+00 5.854950E-02
|
||||
8 3.818000E-01 -4.584230E-03
|
||||
9 1.301000E-01 2.269700E-03
|
||||
P 9
|
||||
1 6.633000E+02 -6.521450E-04
|
||||
2 1.568000E+02 -5.194450E-03
|
||||
3 4.998000E+01 -2.469380E-02
|
||||
4 1.842000E+01 -7.281670E-02
|
||||
5 7.240000E+00 -1.340300E-01
|
||||
6 2.922000E+00 -9.477420E-02
|
||||
7 1.022000E+00 2.622890E-01
|
||||
8 3.818000E-01 5.646670E-01
|
||||
9 1.301000E-01 3.412500E-01
|
||||
P 1
|
||||
1 1.022000E+00 1.000000E+00
|
||||
P 1
|
||||
1 1.301000E-01 1.000000E+00
|
||||
P 1
|
||||
1 0.0419000 1.0000000
|
||||
D 1
|
||||
1 1.046000E+00 1.000000E+00
|
||||
D 1
|
||||
1 3.440000E-01 1.000000E+00
|
||||
D 1
|
||||
1 0.1350000 1.0000000
|
||||
F 1
|
||||
1 7.060000E-01 1.0000000
|
||||
F 1
|
||||
1 0.3120000 1.0000000
|
||||
|
||||
BROMINE
|
||||
S 20
|
||||
1 1.063900E+07 5.900000E-06
|
||||
2 1.593400E+06 4.610000E-05
|
||||
3 3.626100E+05 2.422000E-04
|
||||
4 1.027000E+05 1.022600E-03
|
||||
5 3.350100E+04 3.711300E-03
|
||||
6 1.209300E+04 1.197850E-02
|
||||
7 4.715900E+03 3.469270E-02
|
||||
8 1.955600E+03 8.912390E-02
|
||||
9 8.526100E+02 1.934557E-01
|
||||
10 3.876700E+02 3.209019E-01
|
||||
11 1.826800E+02 3.299233E-01
|
||||
12 8.824500E+01 1.494121E-01
|
||||
13 3.926300E+01 1.499380E-02
|
||||
14 1.923400E+01 -9.165000E-04
|
||||
15 9.405700E+00 4.380000E-04
|
||||
16 4.160100E+00 -2.398000E-04
|
||||
17 1.899500E+00 7.360000E-05
|
||||
18 6.047200E-01 -3.670000E-05
|
||||
19 3.011400E-01 2.390000E-05
|
||||
20 1.251500E-01 -5.600000E-06
|
||||
S 20
|
||||
1 1.063900E+07 -1.900000E-06
|
||||
2 1.593400E+06 -1.450000E-05
|
||||
3 3.626100E+05 -7.610000E-05
|
||||
4 1.027000E+05 -3.210000E-04
|
||||
5 3.350100E+04 -1.170900E-03
|
||||
6 1.209300E+04 -3.796800E-03
|
||||
7 4.715900E+03 -1.123070E-02
|
||||
8 1.955600E+03 -2.992770E-02
|
||||
9 8.526100E+02 -7.127060E-02
|
||||
10 3.876700E+02 -1.403136E-01
|
||||
11 1.826800E+02 -2.030763E-01
|
||||
12 8.824500E+01 -9.609850E-02
|
||||
13 3.926300E+01 3.558086E-01
|
||||
14 1.923400E+01 5.921792E-01
|
||||
15 9.405700E+00 2.215977E-01
|
||||
16 4.160100E+00 1.376480E-02
|
||||
17 1.899500E+00 8.395000E-04
|
||||
18 6.047200E-01 -4.510000E-05
|
||||
19 3.011400E-01 -8.500000E-06
|
||||
20 1.251500E-01 -1.240000E-05
|
||||
S 20
|
||||
1 1.063900E+07 7.000000E-07
|
||||
2 1.593400E+06 5.700000E-06
|
||||
3 3.626100E+05 3.030000E-05
|
||||
4 1.027000E+05 1.275000E-04
|
||||
5 3.350100E+04 4.659000E-04
|
||||
6 1.209300E+04 1.509600E-03
|
||||
7 4.715900E+03 4.485200E-03
|
||||
8 1.955600E+03 1.198350E-02
|
||||
9 8.526100E+02 2.895710E-02
|
||||
10 3.876700E+02 5.815660E-02
|
||||
11 1.826800E+02 8.881330E-02
|
||||
12 8.824500E+01 4.452440E-02
|
||||
13 3.926300E+01 -2.060387E-01
|
||||
14 1.923400E+01 -5.127017E-01
|
||||
15 9.405700E+00 -1.509349E-01
|
||||
16 4.160100E+00 6.789203E-01
|
||||
17 1.899500E+00 5.817697E-01
|
||||
18 6.047200E-01 4.675550E-02
|
||||
19 3.011400E-01 -1.118250E-02
|
||||
20 1.251500E-01 2.440200E-03
|
||||
S 20
|
||||
1 1.063900E+07 -2.000000E-07
|
||||
2 1.593400E+06 -1.800000E-06
|
||||
3 3.626100E+05 -9.300000E-06
|
||||
4 1.027000E+05 -3.910000E-05
|
||||
5 3.350100E+04 -1.428000E-04
|
||||
6 1.209300E+04 -4.628000E-04
|
||||
7 4.715900E+03 -1.375000E-03
|
||||
8 1.955600E+03 -3.678400E-03
|
||||
9 8.526100E+02 -8.898100E-03
|
||||
10 3.876700E+02 -1.795290E-02
|
||||
11 1.826800E+02 -2.757320E-02
|
||||
12 8.824500E+01 -1.409530E-02
|
||||
13 3.926300E+01 6.725610E-02
|
||||
14 1.923400E+01 1.766928E-01
|
||||
15 9.405700E+00 5.288610E-02
|
||||
16 4.160100E+00 -3.075955E-01
|
||||
17 1.899500E+00 -4.700658E-01
|
||||
18 6.047200E-01 2.558761E-01
|
||||
19 3.011400E-01 6.980341E-01
|
||||
20 1.251500E-01 2.967256E-01
|
||||
S 1
|
||||
1 6.047200E-01 1.000000E+00
|
||||
S 1
|
||||
1 1.251500E-01 1.000000E+00
|
||||
S 1
|
||||
1 0.0455930 1.0000000
|
||||
P 13
|
||||
1 8.676500E+03 4.357000E-04
|
||||
2 2.055900E+03 3.781500E-03
|
||||
3 6.662300E+02 2.047820E-02
|
||||
4 2.531000E+02 7.928340E-02
|
||||
5 1.061200E+02 2.178473E-01
|
||||
6 4.724200E+01 3.878585E-01
|
||||
7 2.182500E+01 3.594350E-01
|
||||
8 9.968400E+00 1.121995E-01
|
||||
9 4.517100E+00 4.387400E-03
|
||||
10 1.998200E+00 1.780900E-03
|
||||
11 7.098800E-01 -4.576000E-04
|
||||
12 2.814500E-01 2.122000E-04
|
||||
13 1.020400E-01 -7.340000E-05
|
||||
P 13
|
||||
1 8.676500E+03 -1.748000E-04
|
||||
2 2.055900E+03 -1.526300E-03
|
||||
3 6.662300E+02 -8.339900E-03
|
||||
4 2.531000E+02 -3.322030E-02
|
||||
5 1.061200E+02 -9.541800E-02
|
||||
6 4.724200E+01 -1.824026E-01
|
||||
7 2.182500E+01 -1.558308E-01
|
||||
8 9.968400E+00 1.867899E-01
|
||||
9 4.517100E+00 5.427733E-01
|
||||
10 1.998200E+00 3.873309E-01
|
||||
11 7.098800E-01 4.530690E-02
|
||||
12 2.814500E-01 -4.378400E-03
|
||||
13 1.020400E-01 1.811100E-03
|
||||
P 13
|
||||
1 8.676500E+03 4.510000E-05
|
||||
2 2.055900E+03 3.964000E-04
|
||||
3 6.662300E+02 2.155500E-03
|
||||
4 2.531000E+02 8.672000E-03
|
||||
5 1.061200E+02 2.486800E-02
|
||||
6 4.724200E+01 4.854720E-02
|
||||
7 2.182500E+01 3.961560E-02
|
||||
8 9.968400E+00 -6.057490E-02
|
||||
9 4.517100E+00 -1.871699E-01
|
||||
10 1.998200E+00 -1.377757E-01
|
||||
11 7.098800E-01 2.928021E-01
|
||||
12 2.814500E-01 5.760896E-01
|
||||
13 1.020400E-01 3.078617E-01
|
||||
P 1
|
||||
1 7.098800E-01 1.000000E+00
|
||||
P 1
|
||||
1 1.020400E-01 1.000000E+00
|
||||
P 1
|
||||
1 0.0351420 1.0000000
|
||||
D 8
|
||||
1 4.038300E+02 1.473200E-03
|
||||
2 1.211700E+02 1.267250E-02
|
||||
3 4.634500E+01 5.804510E-02
|
||||
4 1.972100E+01 1.705103E-01
|
||||
5 8.862400E+00 3.185958E-01
|
||||
6 3.996200E+00 3.845023E-01
|
||||
7 1.763600E+00 2.737737E-01
|
||||
8 7.061900E-01 7.439670E-02
|
||||
D 1
|
||||
1 7.061900E-01 1.000000E+00
|
||||
D 1
|
||||
1 2.639000E-01 1.000000E+00
|
||||
D 1
|
||||
1 0.1047000 1.0000000
|
||||
F 1
|
||||
1 5.515000E-01 1.0000000
|
||||
F 1
|
||||
1 0.2580000 1.0000000
|
||||
|
||||
#+END_example
|
||||
|
||||
** Electron coordinates
|
||||
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
|
||||
#+begin_src c :tangle ../tests/chbrclf.h
|
||||
#define chbrclf_elec_up_num ((int64_t) 34)
|
||||
#define chbrclf_elec_dn_num ((int64_t) 34)
|
||||
#define chbrclf_elec_num ((int64_t) 68)
|
||||
#define chbrclf_walk_num ((int64_t) 2)
|
||||
|
||||
const double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
|
||||
{-2.26995253563, -5.15737533569, -2.22940072417},
|
||||
{ 3.51983380318, -1.08717381954, -1.19617708027},
|
||||
{-1.66791832447, -3.11651110649, 2.11557179689},
|
||||
{-2.54040765762, -6.29868507385, 1.97103276849},
|
||||
{-2.29463744164, -3.35111081600, -5.44719845057},
|
||||
{-2.78860569000, -3.85001629591, 1.48611024022},
|
||||
{ 1.26378631592, 3.41475939751, -2.98826307058},
|
||||
{ 1.09431362152, 8.47581565380, 7.57644295692},
|
||||
{ 3.76009845734, -1.30891036987, -1.30899637938},
|
||||
{-2.40264558792, -4.04087215662, 9.50866565108},
|
||||
{ 3.04867124557, -6.51501715183, -4.97306495905},
|
||||
{ 3.84830522537, -1.05451405048, -2.95348644257},
|
||||
{ 3.50539922714, -1.34033131599, -4.16487485170},
|
||||
{-2.73639702797, -4.54458445311, 4.83948200941},
|
||||
{-2.10262560844, 4.50256705284, 8.65258097649},
|
||||
{-2.21880722046, -1.73338234425, -9.46770235896},
|
||||
{-1.88443505764, -3.78501087427, -4.88811969757},
|
||||
{-2.49273109436, -8.57867524028, -3.68066996336},
|
||||
{-3.13859176636, 1.89580932260, -7.63508498668},
|
||||
{-2.14591693878, -6.56111717224, -6.69820383191},
|
||||
{-1.92061448097, -1.09247815609, 6.60725891589},
|
||||
{ 6.78668081760, 1.96723997593, 4.59519505501},
|
||||
{ 3.13553071022, -1.15522086620, 5.73987923563},
|
||||
{-2.29674005508, -3.97602945566, -8.58206078410},
|
||||
{ 1.61597287655, 7.94150531292, 1.39395284653},
|
||||
{ 9.63889718056, 3.76062178612, -2.30398878455},
|
||||
{ 1.49050402641, 2.90106987953, -1.05920815468},
|
||||
{ 8.01355421543, 2.98550319672, -1.37276327610},
|
||||
{ 4.67240428925, -1.42258465290, -7.31541633606},
|
||||
{ 4.78209877014, -1.97110056877, -6.36375367641},
|
||||
{ 3.47065544128, -1.58680915833, 8.09270441532},
|
||||
{ 2.78402256966, -1.61627101898, -1.14950299263},
|
||||
{-2.43154764175, -4.92580950260, -5.94577729702},
|
||||
{-2.07331848145, -8.07791411877, -5.79017937183},
|
||||
{-2.20136833191, -2.79306620359, 1.49220023304},
|
||||
{ 3.50646018982, -1.30311572552, -1.54289022088},
|
||||
{-2.57634282112, -2.89503604174, -1.62051007152},
|
||||
{-2.28945779800, -3.16228151321, 1.58045440912},
|
||||
{-1.96759450436, -1.22897170484, 3.13766419888},
|
||||
{-2.32720947266, -4.58756178617, -1.04388400912},
|
||||
{ 1.34714412689, 3.28201150894, -3.74540209770},
|
||||
{ 1.02136373520, 8.49682748317, 8.75190198421},
|
||||
{ 3.80308532715, -9.79767143726, -7.25016415118},
|
||||
{-1.72578215599, 5.16327172518, -1.34024426341},
|
||||
{ 2.54812169075, -1.19696271420, -4.35636699200},
|
||||
{ 3.44056987762, -1.42631483078, -1.80410727859},
|
||||
{ 3.56901502609, -1.25196957588, 2.14892253280},
|
||||
{-2.25152993202, -3.58026176691, -2.36085981131},
|
||||
{-1.81981575489, -1.61404407024, 6.01518213749},
|
||||
{-2.34611868858, 5.45890212059, 1.05074942112},
|
||||
{-2.48747754097, 3.01646441221, -2.20733918250},
|
||||
{-2.08608031273, -4.99503910542, 1.22879549861},
|
||||
{-2.62009620667, -4.38899755478, -2.94447898865},
|
||||
{-2.46968364716, -2.14957594872, -4.44929867983},
|
||||
{-2.27588725090, -4.03139829636, -1.34325772524},
|
||||
{ 2.07814240456, 3.53174304962, 4.32420790195},
|
||||
{ 3.19689464569, -1.74846553802, -9.51488316059},
|
||||
{-1.77437961102, 8.71710777282, 7.98717916012},
|
||||
{-2.43852794170, 1.01102793217, 1.67076694965},
|
||||
{ 1.68815839291, 2.98291635513, -3.98489713669},
|
||||
{ 6.72981083393, 3.35125422478, -8.33267033100},
|
||||
{ 1.64096879959, 3.26126050949, -6.12493693829},
|
||||
{ 3.77453780174, 4.46122527122, 6.66481316090},
|
||||
{ 3.43319153786, -1.30005681515, 3.92319053411},
|
||||
{ 2.63329458237, -1.30157423019, -8.17687213421},
|
||||
{ 3.57572197914, -1.07295131683, -4.24419552088},
|
||||
{-2.67209243774, -1.46084114909, -1.16768456995},
|
||||
{-2.09756040573, -9.31840538979, -3.85717511177}},
|
||||
{
|
||||
{-2.34410619736, -3.20016115904, -1.53496759012},
|
||||
{ 3.17996025085, -1.40260577202, 1.49473607540},
|
||||
{-2.23076605797, -2.83948600292, 9.49927791953},
|
||||
{-2.43097519875, -8.68766680360, 1.60800144076},
|
||||
{-2.30478429794, -3.56340646744, -4.09480594099},
|
||||
{-2.14133548737, -1.02651178837, 4.94684696198},
|
||||
{ 1.62508022785, 2.60330677032, -8.47915709019},
|
||||
{ 1.27408051491, 3.01226794720, 4.51113164425},
|
||||
{ 3.35605812073, -1.12264251709, -3.33058685064},
|
||||
{-2.37143301964, -5.74941754341, 8.54486040771},
|
||||
{ 3.18820738792, -1.45322322845, -2.11916580796},
|
||||
{ 3.41001844406, -1.34255969524, -1.54219895601},
|
||||
{ 4.52576208115, -6.47054672241, -2.16511666775},
|
||||
{-2.40094542503, -7.25721180439, -1.55527725816},
|
||||
{-2.77491641045, -1.10882985592, 5.76599717140},
|
||||
{-2.20180344582, -1.91131502390, 2.21937447786},
|
||||
{-2.13283038139, -2.67622411251, -3.17741572857},
|
||||
{-2.18208360672, 5.69592237473, -2.07313925028},
|
||||
{-2.77465915680, -5.78670740128, 4.42580580711},
|
||||
{-1.85710799694, -7.07677602768, 1.04370221496},
|
||||
{-2.38139748573, -4.66007351875, -9.08390283585},
|
||||
{ 2.70240306854, 4.33306598663, -4.81943219900},
|
||||
{ 2.12172913551, -1.01243197918, 1.90536692739},
|
||||
{-2.59672832489, 1.63385756314, -4.87916678190},
|
||||
{ 9.92364227772, 1.40893876553, 1.16456234455},
|
||||
{ 1.39175999165, 3.11557602882, -4.44381356239},
|
||||
{ 2.11633038521, 2.02847170830, -1.00864779949},
|
||||
{ 1.14409208298, 3.74614620209, -7.69796907901},
|
||||
{ 3.99155473709, -1.15835893154, -5.75888492167},
|
||||
{ 3.81746459007, -1.76095283031, 3.65874171257},
|
||||
{ 2.39833283424, -1.97481775284, 1.68805599213},
|
||||
{ 3.50797653198, -9.54507589340, -7.73615688086},
|
||||
{-2.22397685051, -2.59196788073, -5.47018386424},
|
||||
{-2.05891585350, 5.35349249840, 8.92746448517},
|
||||
{-2.42279815674, -4.47994381189, 4.74890284240},
|
||||
{ 3.47718238831, -1.31481623650, -1.13119445741},
|
||||
{-2.13573265076, -3.77991527319, 9.89178344607},
|
||||
{-2.39205574989, -4.24590885639, -2.14120149612},
|
||||
{-2.32959675789, -1.04270493612, -2.64487534761},
|
||||
{-2.28894376755, -3.51045638323, -4.60519827902},
|
||||
{ 1.60694050789, 3.09509325027, -3.17743927240},
|
||||
{ 8.79046201706, 1.23586606979, 1.10633921623},
|
||||
{ 3.66632819176, -7.73513436317, -2.82783180475},
|
||||
{-1.56432127953, -8.28551828861, -1.27556353807},
|
||||
{ 3.64514565468, -8.48878860474, 1.50680422783},
|
||||
{ 3.56896424294, -1.43446743488, 2.74687930942},
|
||||
{ 3.87763309479, -1.23341560364, -8.10135483742},
|
||||
{-2.39496254921, -3.45572710037, -4.26582060754},
|
||||
{-2.46606898308, -7.99975514412, 2.00696870685},
|
||||
{-2.78703904152, -5.71972310543, -1.65262192488},
|
||||
{-2.10356879234, -5.14238119124, -1.54197901487},
|
||||
{-1.46284854412, 6.09897315502, -8.87724041939},
|
||||
{-2.40337014198, 4.84354734421, 3.36634337902},
|
||||
{-2.31666541100, -3.93751084805, -5.00837624073},
|
||||
{-2.69825482368, 1.31541609764, -2.08565697074},
|
||||
{ 9.76799368858, 2.24494481087, 6.91881835461},
|
||||
{ 2.17129302025, -1.59818923473, 2.69582271576},
|
||||
{-1.90924882889, 1.96396946907, 1.97196662426},
|
||||
{ 1.54570734501, 9.02010202408, 8.17995429039},
|
||||
{ 1.24686288834, 3.31178450584, 1.26904413104},
|
||||
{ 2.53851819038, 3.38208723068, -4.56276416779},
|
||||
{ 9.43495273590, 3.29948759079, -1.81205761433},
|
||||
{ 3.28666305542, -1.16521859169, 6.84504806995},
|
||||
{ 4.27903270721, 7.15266764164, 1.18705637753},
|
||||
{ 3.30623006821, -1.17509567738, -2.75256365538},
|
||||
{ 4.33063077927, -6.61120176315, 1.08258962631},
|
||||
{-3.12304520607, 4.37339305878, 1.31159663200},
|
||||
{-2.16836428642, -6.58241450787, -1.20764113963}}
|
||||
};
|
||||
|
||||
|
||||
#+END_src
|
||||
|
|
@ -0,0 +1,229 @@
|
|||
#+TITLE: Utility functions
|
||||
#+SETUPFILE: ../tools/theme.setup
|
||||
#+INCLUDE: ../tools/lib.org
|
||||
|
||||
* Headers :noexport:
|
||||
#+begin_src elisp :noexport :results none
|
||||
(org-babel-lob-ingest "../tools/lib.org")
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test) :noweb yes
|
||||
#include "qmckl.h"
|
||||
#include "assert.h"
|
||||
#ifdef HAVE_CONFIG_H
|
||||
#include "config.h"
|
||||
#endif
|
||||
int main() {
|
||||
qmckl_context context;
|
||||
context = qmckl_context_create();
|
||||
|
||||
#+end_src
|
||||
|
||||
* Matrix operations
|
||||
|
||||
** ~qmckl_transpose~
|
||||
|
||||
Transposes a matrix: $B_{ji} = A_{ij}$
|
||||
|
||||
#+NAME: qmckl_transpose_args
|
||||
| qmckl_context | context | in | Global state |
|
||||
| int64_t | m | in | Number of rows of the input matrix |
|
||||
| int64_t | n | in | Number of columns of the input matrix |
|
||||
| double | A[][lda] | in | Array containing the $m \times n$ matrix $A$ |
|
||||
| int64_t | lda | in | Leading dimension of array ~A~ |
|
||||
| double | B[][ldb] | out | Array containing the $n \times m$ matrix $B$ |
|
||||
| int64_t | ldb | in | Leading dimension of array ~B~ |
|
||||
|
||||
*** Requirements
|
||||
|
||||
- ~context~ is not ~QMCKL_NULL_CONTEXT~
|
||||
- ~m > 0~
|
||||
- ~n > 0~
|
||||
- ~lda >= m~
|
||||
- ~ldb >= n~
|
||||
- ~A~ is allocated with at least $m \times n \times 8$ bytes
|
||||
- ~B~ is allocated with at least $n \times m \times 8$ bytes
|
||||
|
||||
*** C header
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_transpose_args,rettyp="qmckl_exit_code",fname="qmckl_transpose")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_transpose (
|
||||
const qmckl_context context,
|
||||
const int64_t m,
|
||||
const int64_t n,
|
||||
const double* A,
|
||||
const int64_t lda,
|
||||
double* const B,
|
||||
const int64_t ldb );
|
||||
#+end_src
|
||||
|
||||
*** Source
|
||||
#+begin_src f90 :tangle (eval f)
|
||||
integer function qmckl_transpose_f(context, m, n, A, LDA, B, LDB) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context) , intent(in) :: context
|
||||
integer*8 , intent(in) :: m, n
|
||||
integer*8 , intent(in) :: lda
|
||||
real*8 , intent(in) :: A(lda,*)
|
||||
integer*8 , intent(in) :: ldb
|
||||
real*8 , intent(out) :: B(ldb,*)
|
||||
|
||||
integer*8 :: i,j
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (m <= 0_8) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (n <= 0_8) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
if (LDA < m) then
|
||||
info = QMCKL_INVALID_ARG_5
|
||||
return
|
||||
endif
|
||||
|
||||
if (LDB < n) then
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
return
|
||||
endif
|
||||
|
||||
do j=1,m
|
||||
do i=1,n
|
||||
B(i,j) = A(j,i)
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_transpose_f
|
||||
#+end_src
|
||||
|
||||
*** C interface :noexport:
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_transpose_args,rettyp="qmckl_exit_code",fname="qmckl_transpose")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_transpose &
|
||||
(context, m, n, A, lda, B, ldb) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: m
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
real (c_double ) , intent(in) :: A(lda,*)
|
||||
integer (c_int64_t) , intent(in) , value :: lda
|
||||
real (c_double ) , intent(out) :: B(ldb,*)
|
||||
integer (c_int64_t) , intent(in) , value :: ldb
|
||||
|
||||
integer(c_int32_t), external :: qmckl_transpose_f
|
||||
info = qmckl_transpose_f &
|
||||
(context, m, n, A, lda, B, ldb)
|
||||
|
||||
end function qmckl_transpose
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_transpose_args,rettyp="qmckl_exit_code",fname="qmckl_transpose")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_transpose &
|
||||
(context, m, n, A, lda, B, ldb) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: m
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
real (c_double ) , intent(in) :: A(lda,*)
|
||||
integer (c_int64_t) , intent(in) , value :: lda
|
||||
real (c_double ) , intent(out) :: B(ldb,*)
|
||||
integer (c_int64_t) , intent(in) , value :: ldb
|
||||
|
||||
end function qmckl_transpose
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
*** Test :noexport:
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
integer(qmckl_exit_code) function test_qmckl_transpose(context) bind(C)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in), value :: context
|
||||
|
||||
double precision, allocatable :: A(:,:), B(:,:)
|
||||
integer*8 :: m, n, LDA, LDB
|
||||
integer*8 :: i,j
|
||||
double precision :: x
|
||||
|
||||
m = 5
|
||||
n = 6
|
||||
LDA = m+3
|
||||
LDB = n+1
|
||||
|
||||
allocate( A(LDA,n), B(LDB,m) )
|
||||
|
||||
A = 0.d0
|
||||
B = 0.d0
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
A(i,j) = -10.d0 + dble(i+j)
|
||||
end do
|
||||
end do
|
||||
|
||||
test_qmckl_transpose = qmckl_transpose(context, m, n, A, LDA, B, LDB)
|
||||
|
||||
if (test_qmckl_transpose /= QMCKL_SUCCESS) return
|
||||
|
||||
test_qmckl_transpose = QMCKL_FAILURE
|
||||
|
||||
x = 0.d0
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
x = x + (A(i,j)-B(j,i))**2
|
||||
end do
|
||||
end do
|
||||
if (dabs(x) <= 1.d-15) then
|
||||
test_qmckl_transpose = QMCKL_SUCCESS
|
||||
endif
|
||||
|
||||
deallocate(A,B)
|
||||
end function test_qmckl_transpose
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
qmckl_exit_code test_qmckl_transpose(qmckl_context context);
|
||||
assert(QMCKL_SUCCESS == test_qmckl_transpose(context));
|
||||
#+end_src
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
|
||||
return 0;
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
|
|
@ -7,3 +7,5 @@ qmckl_nucleus.org
|
|||
qmckl_electron.org
|
||||
qmckl_ao.org
|
||||
qmckl_distance.org
|
||||
qmckl_utils.org
|
||||
qmckl_tests.org
|
||||
|
|
|
|||
Loading…
Reference in New Issue