mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-06-01 02:45:43 +02:00
Fixed Makefile
This commit is contained in:
parent
1504330500
commit
16595f898b
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@ -155,6 +155,9 @@ $(qmckl_f): $(FH_FUNC_FILES) $(FH_TYPE_FILES)
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$(htmlize_el):
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$(srcdir)/tools/install_htmlize.sh $(htmlize_el)
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tests/chbrclf.h: $(qmckl_h)
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generated.mk: $(ORG_FILES)
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python $(srcdir)/tools/build_makefile.py
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@ -26,8 +26,7 @@ up-spin and down-spin electrons, and the electron coordinates.
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#include "config.h"
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#endif
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#include "CHBrClF.h"
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#include "chbrclf.h"
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int main() {
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qmckl_context context;
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@ -143,19 +142,26 @@ if ( (ctx->electron.uninitialized & mask) != 0) {
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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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qmckl_exit_code qmckl_get_electron_down_num (const qmckl_context context, int64_t* down_num);
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qmckl_exit_code qmckl_get_electron_num (const qmckl_context context, int64_t* const num);
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qmckl_exit_code qmckl_get_electron_up_num (const qmckl_context context, int64_t* const up_num);
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qmckl_exit_code qmckl_get_electron_down_num (const qmckl_context context, int64_t* const down_num);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code
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qmckl_get_electron_num (const qmckl_context context, int64_t* num) {
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qmckl_get_electron_num (const qmckl_context context, int64_t* const num) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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if (num == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_electron_num",
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"num is a null pointer");
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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@ -172,11 +178,18 @@ qmckl_get_electron_num (const qmckl_context context, int64_t* num) {
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qmckl_exit_code
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qmckl_get_electron_up_num (const qmckl_context context, int64_t* up_num) {
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qmckl_get_electron_up_num (const qmckl_context context, int64_t* const up_num) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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if (up_num == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_electron_up_num",
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"up_num is a null pointer");
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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@ -193,11 +206,18 @@ qmckl_get_electron_up_num (const qmckl_context context, int64_t* up_num) {
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qmckl_exit_code
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qmckl_get_electron_down_num (const qmckl_context context, int64_t* down_num) {
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qmckl_get_electron_down_num (const qmckl_context context, int64_t* const down_num) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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if (down_num == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_electron_down_num",
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"down_num is a null pointer");
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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@ -220,16 +240,23 @@ qmckl_get_electron_down_num (const qmckl_context context, int64_t* down_num) {
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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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qmckl_exit_code qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_num);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code
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qmckl_get_electron_walk_num (const qmckl_context context, int64_t* walk_num) {
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qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_num) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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if (walk_num == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_electron_walk_num",
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"walk_num is a null pointer");
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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@ -248,31 +275,76 @@ qmckl_get_electron_walk_num (const qmckl_context context, int64_t* walk_num) {
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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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to point on a memory block of size ~3 * elec_num * walk_num~.
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The normal order of the indices is:
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| | Normal | Transposed |
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|---------+---------------------------+---------------------------|
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| C | ~[walk_num][elec_num][3]~ | ~[walk_num][3][elec_num]~ |
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| Fortran | ~(3,elec_num,walk_num)~ | ~(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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qmckl_exit_code qmckl_get_electron_coord (const qmckl_context context, const char transp, double* const coord);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code
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qmckl_get_electron_coord (const qmckl_context context, double* elec_coord) {
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qmckl_get_electron_coord (const qmckl_context context, const char transp, double* const coord) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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if (transp != 'N' && transp != 'T') {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_electron_coord",
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"transp should be 'N' or 'T'");
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}
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if (coord == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_get_electron_coord",
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"coord is a null pointer");
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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if ( !(ctx->electron.provided) ) {
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return QMCKL_NOT_PROVIDED;
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_get_electron_coord",
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"electron data is not provided");
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}
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int64_t elec_num = ctx->electron.num;
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int64_t walk_num = ctx->electron.walk_num;
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assert (ctx->electron.coord_new != NULL);
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memcpy(elec_coord, ctx->electron.coord_new, ctx->electron.num * ctx->electron.walk_num * 3 * sizeof(double));
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double* ptr1 = ctx->electron.coord_new;
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double* ptr2 = coord;
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if (transp == 'N') {
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qmckl_exit_code rc;
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for (int64_t i=0 ; i<walk_num ; ++i) {
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rc = qmckl_transpose(context, elec_num, 3,
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ptr1, elec_num, ptr2, 3);
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if (rc != QMCKL_SUCCESS) return rc;
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ptr1 += elec_num * 3;
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ptr2 += elec_num * 3;
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}
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} else {
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memcpy(ptr2, ptr1, 3*elec_num*walk_num*sizeof(double));
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}
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return QMCKL_SUCCESS;
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}
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@ -288,7 +360,7 @@ qmckl_get_electron_coord (const qmckl_context context, double* elec_coord) {
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#+begin_src c :comments org :tangle (eval h_func)
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qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num);
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qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num);
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qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const double* coord);
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qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const double* coord);
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#+end_src
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#+NAME:pre2
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@ -402,22 +474,39 @@ qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
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overwritten. This can be done only when the data relative to
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electrons have been set.
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Important: changing the electron coordinates increments the date
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in the context.
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code
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qmckl_set_electron_coord(qmckl_context context, const double* coord) {
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qmckl_set_electron_coord(qmckl_context context, const char transp, const double* coord) {
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<<pre2>>
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int64_t num;
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if (transp != 'N' && transp != 'T') {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_electron_coord",
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"transp should be 'N' or 'T'");
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}
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if (coord == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_set_electron_coord",
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"coord is a null pointer");
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}
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int64_t elec_num;
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qmckl_exit_code rc;
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rc = qmckl_get_electron_num(context, &num);
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rc = qmckl_get_electron_num(context, &elec_num);
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if (rc != QMCKL_SUCCESS) return rc;
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if (num == 0L) {
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if (elec_num == 0L) {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"qmckl_set_electron_coord",
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"num is not set");
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"elec_num is not set");
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}
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int64_t walk_num;
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@ -444,7 +533,22 @@ qmckl_set_electron_coord(qmckl_context context, const double* coord) {
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ctx->electron.coord_old = ctx->electron.coord_new;
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ctx->electron.coord_new = swap;
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memcpy(ctx->electron.coord_new, coord, walk_num * num * 3 * sizeof(double));
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double* ptr1 = ctx->electron.coord_new;
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if (transp == 'N') {
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qmckl_exit_code rc;
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for (int64_t i=0 ; i<walk_num ; ++i) {
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rc = qmckl_transpose(context, 3, elec_num,
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&(coord[i*3*elec_num]), 3, ptr1, elec_num);
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if (rc != QMCKL_SUCCESS) return rc;
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ptr1 += elec_num * 3;
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}
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} else {
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memcpy(ptr1, coord, 3*elec_num*walk_num*sizeof(double));
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}
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ctx->electron.coord_new_date = ctx->date;
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return QMCKL_SUCCESS;
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@ -454,34 +558,22 @@ qmckl_set_electron_coord(qmckl_context context, const double* coord) {
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** Test
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#+begin_src python :results output :exports none :tangle none
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#+begin_src python :results output :exports 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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int64_t walk_num = chbrclf_walk_num;
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int64_t elec_num = chbrclf_elec_num;
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int64_t elec_up_num = chbrclf_elec_up_num;
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int64_t elec_dn_num = chbrclf_elec_dn_num;
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double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
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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 = (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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int64_t nucl_num = chbrclf_nucl_num;
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double* charge = chbrclf_charge;
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double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
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/* --- */
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@ -500,21 +592,21 @@ rc = qmckl_get_electron_down_num (context, &n);
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assert(rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_set_electron_num (context, up_num, down_num);
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rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
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assert(rc == QMCKL_SUCCESS);
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assert(!qmckl_electron_provided(context));
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rc = qmckl_get_electron_up_num (context, &n);
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assert(rc == QMCKL_SUCCESS);
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assert(n == up_num);
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assert(n == elec_up_num);
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rc = qmckl_get_electron_down_num (context, &n);
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assert(rc == QMCKL_SUCCESS);
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assert(n == down_num);
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assert(n == elec_dn_num);
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rc = qmckl_get_electron_num (context, &n);
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assert(rc == QMCKL_SUCCESS);
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assert(n == num);
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assert(n == elec_num);
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int64_t w;
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@ -531,15 +623,15 @@ assert(w == walk_num);
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assert(qmckl_electron_provided(context));
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rc = qmckl_set_electron_coord (context, coord);
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rc = qmckl_set_electron_coord (context, 'N', elec_coord);
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assert(rc == QMCKL_SUCCESS);
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double coord2[walk_num*3*num];
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double elec_coord2[walk_num*3*elec_num];
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rc = qmckl_get_electron_coord (context, coord2);
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rc = qmckl_get_electron_coord (context, 'N', elec_coord2);
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assert(rc == QMCKL_SUCCESS);
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for (size_t i=0 ; i<3*num ; ++i) {
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assert( coord[i] == coord2[i] );
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for (int64_t i=0 ; i<3*elec_num ; ++i) {
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assert( elec_coord[i] == elec_coord2[i] );
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}
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#+end_src
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@ -559,11 +651,11 @@ for (size_t i=0 ; i<3*num ; ++i) {
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* distance);
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qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance);
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#+end_src
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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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qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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@ -731,10 +823,35 @@ qmckl_exit_code qmckl_compute_ee_distance (
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*** Test
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#+begin_src python :results output :exports none
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import numpy as np
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|
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elec_1_w1 = np.array( [ -2.26995253563, -5.15737533569, -2.22940072417 ])
|
||||
elec_2_w1 = np.array( [ 3.51983380318, -1.08717381954, -1.19617708027 ])
|
||||
elec_1_w2 = np.array( [ -2.34410619736, -3.20016115904, -1.53496759012 ])
|
||||
elec_2_w2 = np.array( [ 3.17996025085, -1.40260577202, 1.49473607540 ])
|
||||
|
||||
print ( "[0][0][0] : ", np.linalg.norm(elec_1_w1-elec_1_w1) )
|
||||
print ( "[0][1][0] : ", np.linalg.norm(elec_1_w1-elec_2_w1) )
|
||||
print ( "[1][0][0] : ", np.linalg.norm(elec_2_w1-elec_1_w1) )
|
||||
print ( "[0][0][1] : ", np.linalg.norm(elec_1_w2-elec_1_w2) )
|
||||
print ( "[0][1][1] : ", np.linalg.norm(elec_1_w2-elec_2_w2) )
|
||||
print ( "[1][0][1] : ", np.linalg.norm(elec_2_w2-elec_1_w2) )
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
: [0][0][0] : 0.0
|
||||
: [0][1][0] : 7.152322512964209
|
||||
: [1][0][0] : 7.152322512964209
|
||||
: [0][0][1] : 0.0
|
||||
: [0][1][1] : 6.5517646321055665
|
||||
: [1][0][1] : 6.5517646321055665
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
double ee_distance[walk_num*num*num];
|
||||
|
||||
double ee_distance[walk_num * elec_num * elec_num];
|
||||
rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
|
||||
// (e1,e2,w)
|
||||
|
|
@ -742,19 +859,19 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
|||
assert(ee_distance[0] == 0.);
|
||||
|
||||
// (1,0,0) == (0,1,0)
|
||||
assert(ee_distance[1] == ee_distance[num]);
|
||||
assert(ee_distance[1] == ee_distance[elec_num]);
|
||||
|
||||
// value of (1,0,0)
|
||||
assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);
|
||||
|
||||
// (0,0,1) == 0.
|
||||
assert(ee_distance[num*num] == 0.);
|
||||
assert(ee_distance[elec_num*elec_num] == 0.);
|
||||
|
||||
// (1,0,1) == (0,1,1)
|
||||
assert(ee_distance[num*num+1] == ee_distance[num*num+num]);
|
||||
assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
|
||||
|
||||
// value of (1,0,1)
|
||||
assert(fabs(ee_distance[num*num+1]-6.5517646321055665) < 1.e-12);
|
||||
assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
|
@ -954,7 +1071,34 @@ qmckl_exit_code qmckl_compute_en_distance (
|
|||
|
||||
*** Test
|
||||
|
||||
#+begin_src python :results output :exports none
|
||||
import numpy as np
|
||||
|
||||
elec_1_w1 = np.array( [ -2.26995253563, -5.15737533569, -2.22940072417 ])
|
||||
elec_2_w1 = np.array( [ 3.51983380318, -1.08717381954, -1.19617708027 ])
|
||||
elec_1_w2 = np.array( [ -2.34410619736, -3.20016115904, -1.53496759012 ])
|
||||
elec_2_w2 = np.array( [ 3.17996025085, -1.40260577202, 1.49473607540 ])
|
||||
nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] )
|
||||
nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] )
|
||||
|
||||
print ( "[0][0][0] : ", np.linalg.norm(elec_1_w1-nucl_1) )
|
||||
print ( "[0][1][0] : ", np.linalg.norm(elec_1_w1-nucl_2) )
|
||||
print ( "[0][0][1] : ", np.linalg.norm(elec_2_w1-nucl_1) )
|
||||
print ( "[1][0][0] : ", np.linalg.norm(elec_1_w2-nucl_1) )
|
||||
print ( "[1][1][0] : ", np.linalg.norm(elec_1_w2-nucl_2) )
|
||||
print ( "[1][0][1] : ", np.linalg.norm(elec_2_w2-nucl_1) )
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
: [0][0][0] : 7.546738741619978
|
||||
: [0][1][0] : 8.77102435246984
|
||||
: [0][0][1] : 3.698922010513608
|
||||
: [1][0][0] : 5.824059436060509
|
||||
: [1][1][0] : 7.080482110317645
|
||||
: [1][0][1] : 3.1804527583077356
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
|
|
@ -964,31 +1108,34 @@ assert(rc == QMCKL_SUCCESS);
|
|||
rc = qmckl_set_nucleus_charge (context, charge);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, &(nucl_coord[0]));
|
||||
rc = qmckl_set_nucleus_coord (context, 'T', nucl_coord);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
|
||||
double en_distance[walk_num][nucl_num][num];
|
||||
double en_distance[walk_num][nucl_num][elec_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);
|
||||
assert(fabs(en_distance[0][0][0] - 7.546738741619978) < 1.e-12);
|
||||
|
||||
// (1,2,1)
|
||||
assert(fabs(en_distance[0][1][0] - 8.77102435246984) < 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);
|
||||
// (1,1,2)
|
||||
assert(fabs(en_distance[1][0][0] - 5.824059436060509) < 1.e-12);
|
||||
|
||||
// (2,2,1)
|
||||
assert(fabs(en_distance[0][1][1] - 5.16360835635664) < 1.e-12);
|
||||
// (1,2,2)
|
||||
assert(fabs(en_distance[1][1][0] - 7.080482110317645) < 1.e-12);
|
||||
|
||||
// (4,3,2)
|
||||
assert(fabs(en_distance[1][2][3] - 12.599138999960012) < 1.e-12);
|
||||
// (2,1,2)
|
||||
assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
|
|
|||
|
|
@ -208,23 +208,28 @@ qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double*
|
|||
int32_t mask = 1 << 2;
|
||||
|
||||
if ( (ctx->nucleus.uninitialized & mask) != 0) {
|
||||
return QMCKL_NOT_PROVIDED;
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_get_nucleus_coord",
|
||||
"nucleus data is not provided");
|
||||
}
|
||||
|
||||
int64_t nucl_num;
|
||||
qmckl_exit_code rc;
|
||||
rc = qmckl_get_nucleus_num(context, &nucl_num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
int64_t nucl_num = ctx->nucleus.num;
|
||||
|
||||
assert (ctx->nucleus.coord != NULL);
|
||||
|
||||
if (transp == 'N') {
|
||||
qmckl_exit_code rc;
|
||||
|
||||
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;
|
||||
|
|
|
|||
|
|
@ -42,9 +42,9 @@ Br -1.218470 -0.187436 -0.028227
|
|||
#+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. };
|
||||
double chbrclf_charge[chbrclf_nucl_num] = { 6., 1., 9., 17., 35. };
|
||||
|
||||
const double chbrclf_nucl_coord[3][chbrclf_nucl_num] =
|
||||
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 } };
|
||||
|
|
@ -533,7 +533,7 @@ F 1
|
|||
#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] = { {
|
||||
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},
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user