mirror of https://github.com/TREX-CoE/qmckl.git
Added eN distances
This commit is contained in:
parent
f2b109e14b
commit
d78890e31b
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@ -1,3 +1,4 @@
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check all clean :
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make -j 8 -C ../ $@
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default:
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make -j 8 -C ../
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make -C ../ check
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@ -20,7 +20,8 @@ up-spin and down-spin electrons, and the electron coordinates.
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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 <assert.h>
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#include <math.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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@ -59,17 +60,19 @@ int main() {
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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 electrons |
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| ~up_num~ | int64_t | Number of up-spin electrons |
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| ~down_num~ | int64_t | Number of down-spin electrons |
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| ~walk_num~ | int64_t | Number of walkers |
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| ~provided~ | bool | If true, ~electron~ is valid |
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| ~coord_new~ | double[walk_num][3][num] | New set of electron coordinates |
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| ~coord_old~ | double[walk_num][3][num] | Old set of electron coordinates |
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| ~coord_new_date~ | uint64_t | Last modification date of the coordinates |
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| ~ee_distance~ | double[walk_num][num][num] | Electron-electron distances |
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| ~ee_distance_date~ | uint64_t | Last modification date of the electron-electron distances |
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| ~uninitialized~ | int32_t | Keeps bit set for uninitialized data |
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| ~num~ | int64_t | Total number of electrons |
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| ~up_num~ | int64_t | Number of up-spin electrons |
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| ~down_num~ | int64_t | Number of down-spin electrons |
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| ~walk_num~ | int64_t | Number of walkers |
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| ~provided~ | bool | If true, ~electron~ is valid |
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| ~coord_new~ | double[walk_num][3][num] | New set of electron coordinates |
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| ~coord_old~ | double[walk_num][3][num] | Old set of electron coordinates |
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| ~coord_new_date~ | uint64_t | Last modification date of the coordinates |
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| ~ee_distance~ | double[walk_num][num][num] | Electron-electron distances |
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| ~ee_distance_date~ | uint64_t | Last modification date of the electron-electron distances |
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| ~en_distance~ | double[walk_num][nucl_num][num] | Electron-nucleus distances |
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| ~en_distance_date~ | uint64_t | Last modification date of the electron-electron distances |
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** Data structure
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@ -81,9 +84,11 @@ typedef struct qmckl_electron_struct {
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int64_t walk_num;
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int64_t coord_new_date;
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int64_t ee_distance_date;
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int64_t en_distance_date;
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double* coord_new;
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double* coord_old;
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double* ee_distance;
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double* en_distance;
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int32_t uninitialized;
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bool provided;
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} qmckl_electron_struct;
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@ -94,7 +99,28 @@ 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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** TODO Access functions
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When all the data relative to electrons have been set, the
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following function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_electron_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_electron_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->electron.provided;
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}
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#+end_src
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** 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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@ -103,23 +129,22 @@ typedef struct qmckl_electron_struct {
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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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#+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_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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#+end_src
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#+NAME:post
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#+begin_src c :exports none
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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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return NULL;
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}
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#+end_src
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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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*** 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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#+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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@ -183,7 +208,18 @@ qmckl_get_electron_down_num (const qmckl_context context, int64_t* down_num) {
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return QMCKL_SUCCESS;
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}
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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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#+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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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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@ -203,30 +239,41 @@ qmckl_get_electron_walk_num (const qmckl_context context, int64_t* walk_num) {
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,*walk_num = ctx->electron.walk_num;
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+end_src
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When all the data relative to electrons have been set, the
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following function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_electron_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_electron_provided(const qmckl_context context) {
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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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#+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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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return false;
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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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return ctx->electron.provided;
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if ( !(ctx->electron.provided) ) {
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return QMCKL_NOT_PROVIDED;
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}
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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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return QMCKL_SUCCESS;
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}
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#+end_src
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#+end_src
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** Initialization functions
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@ -346,7 +393,6 @@ qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
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}
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#+end_src
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The following function sets the electron coordinates of all the
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walkers. When this is done, the pointers to the old and new sets
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of coordinates are swapped, and the new coordinates are
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@ -476,15 +522,13 @@ 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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rc = qmckl_get_electron_coord (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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@ -509,12 +553,13 @@ 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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/* Check input parameters */
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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 (char) 0;
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_exit_code rc = qmckl_provide_ee_distance(context);
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rc = qmckl_provide_ee_distance(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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@ -526,6 +571,7 @@ qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* di
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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@ -535,9 +581,10 @@ 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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/* Check input parameters */
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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 (char) 0;
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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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@ -679,12 +726,219 @@ qmckl_exit_code qmckl_compute_ee_distance (
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assert(qmckl_electron_provided(context));
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double distance[walk_num*num*num];
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rc = qmckl_get_electron_ee_distance(context, distance);
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rc = qmckl_get_electron_ee_distance(context, distance);
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assert(distance[0] == 0.);
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assert(distance[1] == distance[num]);
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assert(abs(distance[1]-8.6114953086801) < 1.e-12);
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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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assert(ee_distance[0] == 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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#+end_src
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** Electron-nucleus distances
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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_en_distance(qmckl_context context, double* 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_en_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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rc = qmckl_provide_en_distance(context);
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if (rc != QMCKL_SUCCESS) return rc;
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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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size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num;
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memcpy(distance, ctx->electron.en_distance, sze * sizeof(double));
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_en_distance(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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qmckl_exit_code qmckl_provide_en_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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}
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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->nucleus.provided)) {
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return QMCKL_NOT_PROVIDED;
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}
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/* Compute if necessary */
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if (ctx->electron.coord_new_date > ctx->electron.en_distance_date) {
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/* Allocate array */
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if (ctx->electron.en_distance == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->electron.num * ctx->nucleus.num *
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ctx->electron.walk_num * sizeof(double);
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double* en_distance = (double*) qmckl_malloc(context, mem_info);
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if (en_distance == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_en_distance",
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NULL);
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}
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ctx->electron.en_distance = en_distance;
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}
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qmckl_exit_code rc =
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qmckl_compute_en_distance(context,
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ctx->electron.num,
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ctx->nucleus.num,
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ctx->electron.walk_num,
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ctx->electron.coord_new,
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ctx->nucleus.coord,
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ctx->electron.en_distance);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->electron.en_distance_date = ctx->date;
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}
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Compute
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:PROPERTIES:
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:Name: qmckl_compute_en_distance
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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#+NAME: qmckl_en_distance_args
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| qmckl_context | context | in | Global state |
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| int64_t | elec_num | in | Number of electrons |
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| int64_t | nucl_num | in | Number of nuclei |
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| int64_t | walk_num | in | Number of walkers |
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| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
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| double | nucl_coord[walk_num][3][elec_num] | in | Nuclear coordinates |
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| double | en_distance[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance) &
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result(info)
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use qmckl
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: elec_num
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integer*8 , intent(in) :: nucl_num
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: elec_coord(elec_num,3,walk_num)
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double precision , intent(in) :: nucl_coord(nucl_num,3,walk_num)
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double precision , intent(out) :: en_distance(elec_num,nucl_num,walk_num)
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integer*8 :: k
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (elec_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (nucl_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
if (walk_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_4
|
||||
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)
|
||||
end do
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
end function qmckl_compute_en_distance_f
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
|
||||
qmckl_exit_code qmckl_compute_en_distance (
|
||||
const qmckl_context context,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* elec_coord,
|
||||
const double* nucl_coord,
|
||||
double* const en_distance );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_en_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_en_distance &
|
||||
(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_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 :: elec_num
|
||||
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(out) :: en_distance(elec_num,nucl_num,walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_en_distance_f
|
||||
info = qmckl_compute_en_distance_f &
|
||||
(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance)
|
||||
|
||||
end function qmckl_compute_en_distance
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
/* Reference input data */
|
||||
|
||||
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);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
|
|
|||
|
|
@ -18,8 +18,9 @@ A ll the data relative to the molecular geometry is described here.
|
|||
|
||||
#+begin_src c :tangle (eval c_test) :noweb yes
|
||||
#include "qmckl.h"
|
||||
#include "assert.h"
|
||||
#include <assert.h>
|
||||
#include <stdio.h>
|
||||
#include <math.h>
|
||||
#ifdef HAVE_CONFIG_H
|
||||
#include "config.h"
|
||||
#endif
|
||||
|
|
@ -582,7 +583,7 @@ 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);
|
||||
assert(fabs(distance[1]-4.164450441785663) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue