mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-01-03 10:06:09 +01:00
Added nucleus
This commit is contained in:
parent
0fea378698
commit
f2b109e14b
@ -1,3 +1,3 @@
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clean check all:
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make -C ../ $@
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check all clean :
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make -j 8 -C ../ $@
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@ -28,6 +28,7 @@ int main() {
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#include "qmckl_error_private_type.h"
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#include "qmckl_memory_private_type.h"
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#include "qmckl_numprec_private_type.h"
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#include "qmckl_nucleus_private_type.h"
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#include "qmckl_electron_private_type.h"
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#include "qmckl_ao_private_type.h"
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#+end_src
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@ -111,6 +112,7 @@ typedef struct qmckl_context_struct {
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uint64_t date;
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/* -- Molecular system -- */
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qmckl_nucleus_struct nucleus;
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qmckl_electron_struct electron;
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qmckl_ao_basis_struct ao_basis;
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@ -220,6 +222,7 @@ qmckl_context qmckl_context_create() {
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ctx->numprec.range = QMCKL_DEFAULT_RANGE;
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ctx->ao_basis.uninitialized = (1 << 10) - 1;
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ctx->nucleus.uninitialized = (1 << 3) - 1;
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ctx->electron.uninitialized = (1 << 2) - 1;
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/* Allocate qmckl_memory_struct */
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@ -94,7 +94,7 @@ typedef struct qmckl_electron_struct {
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to zero after all initialization functions have been called. The
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struct is then initialized and ~provided == true~.
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** Access functions
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** TODO Access functions
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Access functions return ~QMCKL_SUCCESS~ when the data has been
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successfully retrieved. It returnes ~QMCKL_INVALID_CONTEXT~ when
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@ -108,8 +108,8 @@ qmckl_exit_code qmckl_get_electron_num (const qmckl_context context, int6
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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_walk_num (const qmckl_context context, int64_t* walk_num);
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qmckl_exit_code qmckl_get_electron_coord_new (const qmckl_context context, double* coord);
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qmckl_exit_code qmckl_get_electron_coord_old (const qmckl_context context, double* coord);
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//qmckl_exit_code qmckl_get_electron_coord_new (const qmckl_context context, double* coord);
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//qmckl_exit_code qmckl_get_electron_coord_old (const qmckl_context context, double* coord);
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#+end_src
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#+NAME:post
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@ -476,8 +476,16 @@ assert(qmckl_electron_provided(context));
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rc = qmckl_set_electron_coord (context, coord);
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assert(rc == QMCKL_SUCCESS);
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/*
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double coord2[walk_num*3*num];
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rc = qmckl_get_electron_coord_new (context, 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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}
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*/
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#+end_src
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* Computation
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@ -632,7 +640,7 @@ end function qmckl_compute_ee_distance_f
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org :exports none
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qmckl_exit_code qmckl_compute_ee_distance (
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qmckl_exit_code qmckl_compute_ee_distance (
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const qmckl_context context,
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const int64_t elec_num,
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const int64_t walk_num,
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796
org/qmckl_nucleus.org
Normal file
796
org/qmckl_nucleus.org
Normal file
@ -0,0 +1,796 @@
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#i+TITLE: Nucleus
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# +SETUPFILE: ../tools/theme.setup
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# +INCLUDE: ../tools/lib.org
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A ll the data relative to the molecular geometry is described here.
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* Headers :noexport:
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#+begin_src elisp :noexport :results none
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( org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+begin_src c :tangle (eval h_private_type)
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#ifndef QMCKL_NUCLEUS_HPT
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#define QMCKL_NUCLEUS_HPT
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#include <stdbool.h>
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#+end_src
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#+begin_src c :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "assert.h"
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#include <stdio.h>
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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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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#+end_src
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#+begin_src c :tangle (eval c)
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#ifdef HAVE_STDINT_H
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#include <stdint.h>
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#elif HAVE_INTTYPES_H
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#include <inttypes.h>
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#endif
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#include <stdlib.h>
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#include <string.h>
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#include <stdbool.h>
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#include <assert.h>
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#include <math.h>
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#include <stdio.h>
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#include "qmckl.h"
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#include "qmckl_context_private_type.h"
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#include "qmckl_memory_private_type.h"
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#include "qmckl_memory_private_func.h"
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#include "qmckl_nucleus_private_func.h"
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#+end_src
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* Context
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The following data stored in the context:
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| ~uninitialized~ | int32_t | Keeps bit set for uninitialized data |
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| ~num~ | int64_t | Total number of nuclei |
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| ~provided~ | bool | If true, ~nucleus~ is valid |
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| ~charge~ | double[num] | Nuclear charges |
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| ~coord~ | double[3][num] | Nuclear coordinates |
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| ~nn_distance~ | double[num][num] | Nucleus-nucleus distances |
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| ~nn_distance_date~ | int64_t | Date when Nucleus-nucleus distances were computed |
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| ~repulsion~ | double | Nuclear repulsion energy |
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| ~repulsion_date~ | int64_t | Date when the nuclear repulsion energy was computed |
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** Data structure
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#+begin_src c :comments org :tangle (eval h_private_type)
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typedef struct qmckl_nucleus_struct {
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int64_t num;
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int64_t repulsion_date;
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int64_t nn_distance_date;
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double* coord;
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double* charge;
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double* nn_distance;
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double repulsion;
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int32_t uninitialized;
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bool provided;
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} qmckl_nucleus_struct;
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#+end_src
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The ~uninitialized~ integer contains one bit set to one for each
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initialization function which has not bee called. It becomes equal
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to zero after all initialization functions have been called. The
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struct is then initialized and ~provided == true~.
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** Access functions
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code qmckl_get_nucleus_num (const qmckl_context context, int64_t* num);
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qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* charge);
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qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, double* coord);
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#+end_src
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#+NAME:post
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#+begin_src c :exports none
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if ( (ctx->nucleus.uninitialized & mask) != 0) {
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return NULL;
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}
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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_nucleus_num (const qmckl_context context, int64_t* 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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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 0;
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if ( (ctx->nucleus.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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}
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assert (ctx->nucleus.num >= (int64_t) 0);
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,*num = ctx->nucleus.num;
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return QMCKL_SUCCESS;
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}
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qmckl_exit_code
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qmckl_get_nucleus_charge (const qmckl_context context, double* charge) {
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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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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 1;
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if ( (ctx->nucleus.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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}
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assert (ctx->nucleus.charge != NULL);
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int64_t nucl_num;
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qmckl_exit_code rc;
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rc = qmckl_get_nucleus_num(context, &nucl_num);
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if (rc != QMCKL_SUCCESS) return rc;
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double* result = memcpy(charge, ctx->nucleus.charge, nucl_num*sizeof(double));
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if (result == NULL) return QMCKL_FAILURE;
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return QMCKL_SUCCESS;
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}
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qmckl_exit_code
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qmckl_get_nucleus_coord (const qmckl_context context, double* 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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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 2;
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if ( (ctx->nucleus.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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}
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int64_t nucl_num;
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qmckl_exit_code rc;
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rc = qmckl_get_nucleus_num(context, &nucl_num);
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if (rc != QMCKL_SUCCESS) return rc;
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assert (ctx->nucleus.coord != NULL);
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double* result = memcpy(coord, ctx->nucleus.coord, 3*nucl_num*sizeof(double));
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if (result == NULL) return QMCKL_FAILURE;
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return QMCKL_SUCCESS;
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}
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#+end_src
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When all the data relative to nuclei have been set, the following
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function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_nucleus_provided (const qmckl_context context);
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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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bool qmckl_nucleus_provided(const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return false;
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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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return ctx->nucleus.provided;
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}
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#+end_src
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** Initialization functions
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To set the data relative to the nuclei in the context, the
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following functions need to be called.
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#+begin_src c :comments org :tangle (eval h_func)
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qmckl_exit_code qmckl_set_nucleus_num (qmckl_context context, const int64_t num);
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qmckl_exit_code qmckl_set_nucleus_charge (qmckl_context context, const double* charge);
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qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const double* coord);
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#+end_src
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#+NAME:pre2
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#+begin_src c :exports none
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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_context_struct* const ctx = (qmckl_context_struct* const) context;
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#+end_src
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#+NAME:post2
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#+begin_src c :exports none
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ctx->nucleus.uninitialized &= ~mask;
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ctx->nucleus.provided = (ctx->nucleus.uninitialized == 0);
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return QMCKL_SUCCESS;
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#+end_src
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To set the number of nuclei, use
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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_nucleus_num(qmckl_context context, const int64_t num) {
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<<pre2>>
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if (num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_nucleus_num",
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"num <= 0");
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}
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int32_t mask = 1;
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ctx->nucleus.num = num;
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<<post2>>
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}
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#+end_src
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The following function sets the nuclear charges of all the atoms.
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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_nucleus_charge(qmckl_context context, const double* charge) {
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<<pre2>>
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int64_t num;
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qmckl_exit_code rc;
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int32_t mask = 1 << 1;
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rc = qmckl_get_nucleus_num(context, &num);
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if (rc != QMCKL_SUCCESS) return rc;
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if (ctx->nucleus.charge != NULL) {
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qmckl_free(context, ctx->nucleus.charge);
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ctx->nucleus.charge= NULL;
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}
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = num*sizeof(double);
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assert (ctx->nucleus.charge == NULL);
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ctx->nucleus.charge = (double*) qmckl_malloc(context, mem_info);
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if (charge== NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_set_nucleus_charge",
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NULL);
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}
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ctx->nucleus.charge= memcpy(ctx->nucleus.charge, charge, num*sizeof(double));
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assert (ctx->nucleus.charge != NULL);
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<<post2>>
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}
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#+end_src
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The following function sets the nuclear coordinates of all the
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atoms. The coordinates should be given in atomic units.
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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_nucleus_coord(qmckl_context context, const double* coord) {
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<<pre2>>
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int64_t num;
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qmckl_exit_code rc;
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int32_t mask = 1 << 2;
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rc = qmckl_get_nucleus_num(context, &num);
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if (rc != QMCKL_SUCCESS) return rc;
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if (ctx->nucleus.coord != NULL) {
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qmckl_free(context, ctx->nucleus.coord);
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ctx->nucleus.coord = NULL;
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}
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = 3*num*sizeof(double);
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assert(ctx->nucleus.coord == NULL);
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ctx->nucleus.coord = (double*) qmckl_malloc(context, mem_info);
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if (coord == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_set_nucleus_coord",
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NULL);
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}
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ctx->nucleus.coord = memcpy(ctx->nucleus.coord, coord, 3*num*sizeof(double));
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assert (ctx->nucleus.coord != NULL);
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<<post2>>
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}
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#+end_src
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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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#define num ((int64_t) 9)
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double charge[num] = { 6., 6., 6., 7., 7., 1., 1., 1., 1. };
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double coord[3*num] =
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{ 4.166279566732572e-01, -1.526183863767697e+00, 1.041604719335635e+00,
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-1.903457631371503e+00, 2.242154435363994e+00, 6.550163404813796e-01,
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-3.575005445908036e+00, -3.063638942318878e+00, 2.086739409279095e+00,
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2.060062599100338e+00, -1.623431626827498e+00, -1.930074272670425e+00,
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9.491495662916423e-01, 3.808343139803397e-01, 4.077482772289367e+00,
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1.841031662652821e+00, -2.945591662994877e+00, -3.670011011125464e+00,
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0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00,
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0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00,
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0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00};
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/* --- */
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|
||||
qmckl_exit_code rc;
|
||||
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
int64_t n;
|
||||
rc = qmckl_get_nucleus_num (context, &n);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
|
||||
rc = qmckl_set_nucleus_num (context, num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
rc = qmckl_get_nucleus_num (context, &n);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(n == num);
|
||||
|
||||
double coord2[3*num];
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, coord2);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, coord);
|
||||
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_charge(context, charge2);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_charge(context, charge);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, charge2);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
for (size_t i=0 ; i<num ; ++i) {
|
||||
assert( charge[i] == charge2[i] );
|
||||
}
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
#+end_src
|
||||
|
||||
* Computation
|
||||
|
||||
The computed data is stored in the context so that it can be reused
|
||||
by different kernels. To ensure that the data is valid, for each
|
||||
computed data the date of the context is stored when it is computed.
|
||||
To know if some data needs to be recomputed, we check if the date of
|
||||
the dependencies are more recent than the date of the data to
|
||||
compute. If it is the case, then the data is recomputed and the
|
||||
current date is stored.
|
||||
|
||||
** Nucleus-nucleus distances
|
||||
|
||||
*** Get
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||
qmckl_exit_code qmckl_get_nucleus_nn_distance(qmckl_context context, double* distance);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_nucleus_nn_distance(qmckl_context context, double* distance)
|
||||
{
|
||||
/* Check input parameters */
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc = qmckl_provide_nn_distance(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->nucleus.num * ctx->nucleus.num;
|
||||
memcpy(distance, ctx->nucleus.nn_distance, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Provide :noexport:
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_nn_distance(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_nn_distance(qmckl_context context)
|
||||
{
|
||||
/* Check input parameters */
|
||||
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,
|
||||
"qmckl_nn_distance",
|
||||
NULL);
|
||||
}
|
||||
ctx->nucleus.nn_distance = nn_distance;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_nn_distance(context,
|
||||
ctx->nucleus.num,
|
||||
ctx->nucleus.coord,
|
||||
ctx->nucleus.nn_distance);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->nucleus.nn_distance_date = ctx->date;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Compute
|
||||
|
||||
#+NAME: qmckl_nn_distance_args
|
||||
| qmckl_context | context | in | Global state |
|
||||
| int64_t | nucl_num | in | Number of nuclei |
|
||||
| double | coord[3][nucl_num] | in | Nuclear coordinates (au) |
|
||||
| double | nn_distance[nucl_num][nucl_num] | out | Nucleus-nucleus distances (au) |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_nn_distance_f(context, nucl_num, coord, nn_distance) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
double precision , intent(in) :: coord(nucl_num,3)
|
||||
double precision , intent(out) :: nn_distance(nucl_num,nucl_num)
|
||||
|
||||
integer*8 :: k
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (nucl_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
info = qmckl_distance(context, 'T', 'T', nucl_num, nucl_num, &
|
||||
coord, nucl_num, &
|
||||
coord, nucl_num, &
|
||||
nn_distance, nucl_num)
|
||||
|
||||
end function qmckl_compute_nn_distance_f
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
|
||||
qmckl_exit_code qmckl_compute_nn_distance (
|
||||
const qmckl_context context,
|
||||
const int64_t nucl_num,
|
||||
const double* coord,
|
||||
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:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_nn_distance &
|
||||
(context, nucl_num, coord, nn_distance) &
|
||||
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 :: nucl_num
|
||||
real (c_double ) , intent(in) :: coord(nucl_num,3)
|
||||
real (c_double ) , intent(out) :: nn_distance(nucl_num,nucl_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_nn_distance_f
|
||||
info = qmckl_compute_nn_distance_f &
|
||||
(context, nucl_num, coord, nn_distance)
|
||||
|
||||
end function qmckl_compute_nn_distance
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
/* Reference input data */
|
||||
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
|
||||
double distance[num*num];
|
||||
rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
assert(distance[0] == 0.);
|
||||
assert(distance[1] == distance[num]);
|
||||
assert(abs(distance[1]-4.164450441785663) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
** Nuclear repulsion energy
|
||||
|
||||
\[
|
||||
V_{NN} = \sum_{A=1}^{N-1} \sum_{B>A}^N \frac{Q_A Q_B}{R_{AB}}
|
||||
\]
|
||||
|
||||
*** Get
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||
qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* energy);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* energy)
|
||||
{
|
||||
/* Check input parameters */
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc = qmckl_provide_nucleus_repulsion(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
*energy = ctx->nucleus.repulsion;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Provide :noexport:
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_nucleus_repulsion(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_nucleus_repulsion(qmckl_context context)
|
||||
{
|
||||
/* Check input parameters */
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
|
||||
|
||||
rc = qmckl_provide_nn_distance(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
rc = qmckl_compute_nucleus_repulsion(context,
|
||||
ctx->nucleus.num,
|
||||
ctx->nucleus.charge,
|
||||
ctx->nucleus.nn_distance,
|
||||
&(ctx->nucleus.repulsion));
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->nucleus.repulsion_date = ctx->date;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Compute
|
||||
|
||||
#+NAME: qmckl_nucleus_repulsion_args
|
||||
| qmckl_context | context | in | Global state |
|
||||
| int64_t | nucl_num | in | Number of nuclei |
|
||||
| double | charge[nucl_num] | in | Nuclear charges (au) |
|
||||
| double | nn_distance[nucl_num][nucl_num] | in | Nucleus-nucleus distances (au) |
|
||||
| double | energy | out | Nuclear repulsion energy |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_nucleus_repulsion_f(context, nucl_num, charge, nn_distance, energy) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
double precision , intent(in) :: charge(nucl_num)
|
||||
double precision , intent(in) :: nn_distance(nucl_num,nucl_num)
|
||||
double precision , intent(out) :: energy
|
||||
|
||||
integer*8 :: i, j
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (nucl_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
energy = 0.d0
|
||||
do j=2, nucl_num
|
||||
do i=1, j-1
|
||||
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
|
||||
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
|
||||
qmckl_exit_code qmckl_compute_nucleus_repulsion (
|
||||
const qmckl_context context,
|
||||
const int64_t nucl_num,
|
||||
const double* charge,
|
||||
const double* nn_distance,
|
||||
double* energy
|
||||
);
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_nucleus_repulsion_args,rettyp="qmckl_exit_code",fname="qmckl_compute_nucleus_repulsion")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_nucleus_repulsion &
|
||||
(context, nucl_num, charge, nn_distance, energy) &
|
||||
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 :: nucl_num
|
||||
real (c_double ) , intent(in) :: charge(nucl_num)
|
||||
real (c_double ) , intent(in) :: nn_distance(nucl_num,nucl_num)
|
||||
real (c_double ) , intent(out) :: energy
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_nucleus_repulsion_f
|
||||
info = qmckl_compute_nucleus_repulsion_f &
|
||||
(context, nucl_num, charge, nn_distance, energy)
|
||||
|
||||
end function qmckl_compute_nucleus_repulsion
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
/* Reference input data */
|
||||
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
|
||||
double rep;
|
||||
rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
assert(rep - 163.50434957121263 < 1.e-10);
|
||||
|
||||
#+end_src
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval h_private_type)
|
||||
#endif
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
||||
return QMCKL_FAILURE;
|
||||
return 0;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
**✸ Compute file names
|
||||
#+begin_src emacs-lisp
|
||||
; The following is required to compute the file names
|
||||
|
||||
(setq pwd (file-name-directory buffer-file-name))
|
||||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||
(setq f (concat pwd name "_f.f90"))
|
||||
(setq fh (concat pwd name "_fh.f90"))
|
||||
(setq c (concat pwd name ".c"))
|
||||
(setq h (concat name ".h"))
|
||||
(setq h_private (concat name "_private.h"))
|
||||
(setq c_test (concat pwd "test_" name ".c"))
|
||||
(setq f_test (concat pwd "test_" name "_f.f90"))
|
||||
|
||||
; Minted
|
||||
(require 'ox-latex)
|
||||
(setq org-latex-listings 'minted)
|
||||
(add-to-list 'org-latex-packages-alist '("" "listings"))
|
||||
(add-to-list 'org-latex-packages-alist '("" "color"))
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
| | color |
|
||||
| | listings |
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
|
||||
|
||||
@ -3,6 +3,7 @@ qmckl_error.org
|
||||
qmckl_context.org
|
||||
qmckl_memory.org
|
||||
qmckl_numprec.org
|
||||
qmckl_nucleus.org
|
||||
qmckl_electron.org
|
||||
qmckl_ao.org
|
||||
qmckl_distance.org
|
||||
|
||||
Loading…
Reference in New Issue
Block a user