mirror of
https://github.com/TREX-CoE/qmckl.git
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Make eN scaling nucleus-specific
This commit is contained in:
parent
170109d986
commit
9f4731ff94
@ -79,38 +79,38 @@ int main() {
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The following data stored in the context:
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| Variable | Type | Description |
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|---------------------------+---------------+---------------------------------------|
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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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| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
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| ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor |
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| ~provided~ | ~bool~ | If true, ~electron~ is valid |
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| ~walker~ | ~qmckl_point~ | Current set of walkers |
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| ~walker_old~ | ~qmckl_point~ | Previous set of walkers |
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| Variable | Type | Description |
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|---------------------------+--------------------+--------------------------------------|
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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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| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
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| ~rescale_factor_kappa_en~ | ~double[nucl_num]~ | The distance scaling factor |
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| ~provided~ | ~bool~ | If true, ~electron~ is valid |
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| ~walker~ | ~qmckl_point~ | Current set of walkers |
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| ~walker_old~ | ~qmckl_point~ | Previous set of walkers |
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Computed data:
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| Variable | Type | Description |
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|-------------------------------------+--------------------------------------+----------------------------------------------------------------------|
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| ~ee_distance~ | ~double[walker.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[walker.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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| ~ee_distance_rescaled~ | ~double[walker.num][num][num]~ | Electron-electron rescaled distances |
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| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~ee_distance_rescaled_deriv_e~ | ~double[walker.num][4][num][num]~ | Electron-electron rescaled distances derivatives |
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| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~ee_potential~ | ~double[walker.num]~ | Electron-electron potential energy |
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| ~ee_potential_date~ | ~uint64_t~ | Last modification date of the electron-electron potential |
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| ~en_potential~ | ~double[walker.num]~ | Electron-nucleus potential energy |
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| ~en_potential_date~ | ~int64_t~ | Date when the electron-nucleus potential energy was computed |
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| ~en_distance_rescaled~ | ~double[walker.num][nucl_num][num]~ | Electron-nucleus distances |
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| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| Variable | Type | Description |
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|-------------------------------------+----------------------------------------+----------------------------------------------------------------------|
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| ~ee_distance~ | ~double[walker.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[walker.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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| ~ee_distance_rescaled~ | ~double[walker.num][num][num]~ | Electron-electron rescaled distances |
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| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~ee_distance_rescaled_deriv_e~ | ~double[walker.num][4][num][num]~ | Electron-electron rescaled distances derivatives |
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| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~ee_potential~ | ~double[walker.num]~ | Electron-electron potential energy |
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| ~ee_potential_date~ | ~uint64_t~ | Last modification date of the electron-electron potential |
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| ~en_potential~ | ~double[walker.num]~ | Electron-nucleus potential energy |
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| ~en_potential_date~ | ~int64_t~ | Date when the electron-nucleus potential energy was computed |
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| ~en_distance_rescaled~ | ~double[walker.num][nucl_num][num]~ | Electron-nucleus distances |
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| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~en_distance_rescaled_deriv_e~ | ~double[walker.num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
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| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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** Data structure
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@ -128,7 +128,7 @@ typedef struct qmckl_electron_struct {
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qmckl_walker walker;
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qmckl_walker walker_old;
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double rescale_factor_kappa_ee;
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double rescale_factor_kappa_en;
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double* rescale_factor_kappa_en;
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uint64_t ee_distance_date;
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uint64_t en_distance_date;
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uint64_t ee_potential_date;
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@ -172,11 +172,10 @@ qmckl_exit_code qmckl_init_electron(qmckl_context context) {
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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ctx->electron.uninitialized = (1 << 1) - 1;
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ctx->electron.uninitialized = (1 << 2) - 1;
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/* Default values */
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ctx->electron.rescale_factor_kappa_ee = 1.0;
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ctx->electron.rescale_factor_kappa_en = 1.0;
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return QMCKL_SUCCESS;
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}
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@ -201,6 +200,259 @@ bool qmckl_electron_provided(const qmckl_context context) {
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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 electrons in the context, the
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following functions need to be called. When the data structure is
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initialized, the internal ~coord_new~ and ~coord_old~ arrays are
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both not allocated.
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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_coord (qmckl_context context, const char transp, const int64_t walk_num, const double* coord, const int64_t size_max);
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qmckl_exit_code qmckl_set_electron_rescale_factor_ee (qmckl_context context, const double kappa_ee);
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qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double* kappa_en, const int size_max);
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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*) context;
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if (mask != 0 && !(ctx->electron.uninitialized & mask)) {
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return qmckl_failwith( context,
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QMCKL_ALREADY_SET,
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"qmckl_set_electron_*",
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NULL);
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}
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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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ctx->electron.uninitialized &= ~mask;
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ctx->electron.provided = (ctx->electron.uninitialized == 0);
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return QMCKL_SUCCESS;
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#+end_src
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To set the number of electrons, we give the number of up-spin and
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down-spin electrons to the context and we set the number of walkers.
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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_num(qmckl_context context,
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const int64_t up_num,
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const int64_t down_num) {
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int32_t mask = 1 << 0;
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<<pre2>>
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if (up_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_electron_num",
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"up_num <= 0");
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}
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if (down_num < 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_set_electron_num",
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"down_num < 0");
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}
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ctx->electron.up_num = up_num;
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ctx->electron.down_num = down_num;
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ctx->electron.num = up_num + down_num;
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<<post>>
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}
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#+end_src
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Next we set the rescale parameter for the rescaled distance metric.
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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_rescale_factor_ee(qmckl_context context,
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const double rescale_factor_kappa_ee) {
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int32_t mask = 0; // can be changed
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<<pre2>>
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if (rescale_factor_kappa_ee <= 0.0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_electron_rescale_factor_ee",
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"rescale_factor_kappa_ee <= 0.0");
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}
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ctx->electron.rescale_factor_kappa_ee = rescale_factor_kappa_ee;
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<<post>>
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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_set_electron_rescale_factor_en(qmckl_context context,
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const double* rescale_factor_kappa_en, const int64_t size_max) {
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int32_t mask = 1 << 1;
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<<pre2>>
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if (rescale_factor_kappa_en == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_electron_rescale_factor_en",
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"Null pointer");
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}
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if (size_max < ctx->nucleus.num) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_set_electron_rescale_factor_en",
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"Array too small");
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}
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if (ctx->electron.rescale_factor_kappa_en != NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_set_electron_rescale_factor_en",
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"Already set");
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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 = ctx->nucleus.num * sizeof(double);
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ctx->electron.rescale_factor_kappa_en = (double*) qmckl_malloc(context, mem_info);
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for (int64_t i=0 ; i<ctx->nucleus.num ; ++i) {
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if (rescale_factor_kappa_en[i] <= 0.0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_electron_rescale_factor_en",
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"rescale_factor_kappa_en <= 0.0");
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}
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ctx->electron.rescale_factor_kappa_en[i] = rescale_factor_kappa_en[i];
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}
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<<post>>
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}
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#+end_src
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#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
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interface
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integer(c_int32_t) function qmckl_set_electron_num(context, alpha, beta) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: alpha
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integer (c_int64_t) , intent(in) , value :: beta
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end function
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end interface
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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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overwritten. This can be done only when the data relative to
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electrons have been set.
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~size_max~ should be equal equal or geater than ~elec_num *
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walker.num * 3~, to be symmetric with ~qmckl_get_electron_coord~.
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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,
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const char transp,
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const int64_t walk_num,
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const double* coord,
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const int64_t size_max)
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{
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int32_t mask = 0; // coord can be changed
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<<pre2>>
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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 (walk_num <= 0) {
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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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"walk_num <= 0");
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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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const int64_t elec_num = ctx->electron.num;
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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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"elec_num is not set");
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}
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/* Swap pointers */
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qmckl_walker tmp = ctx->electron.walker_old;
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ctx->electron.walker_old = ctx->electron.walker;
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ctx->electron.walker = tmp;
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memcpy(&(ctx->point), &(ctx->electron.walker.point), sizeof(qmckl_point_struct));
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qmckl_exit_code rc;
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rc = qmckl_set_point(context, transp, walk_num*elec_num, coord, size_max);
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if (rc != QMCKL_SUCCESS) return rc;
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ctx->electron.walker.num = walk_num;
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memcpy(&(ctx->electron.walker.point), &(ctx->point), sizeof(qmckl_point_struct));
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
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interface
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integer(c_int32_t) function qmckl_set_electron_coord(context, transp, walk_num, coord, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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character , intent(in) , value :: transp
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integer (c_int64_t) , intent(in) , value :: walk_num
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double precision , intent(in) :: coord(*)
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integer (c_int64_t) , intent(in) , value :: size_max
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end function
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end interface
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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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@ -210,13 +462,6 @@ bool qmckl_electron_provided(const qmckl_context context) {
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successfully, the variable pointed by the pointer given in argument
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contains the requested data. Otherwise, this variable is untouched.
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#+NAME:post
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#+begin_src c :exports none
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if ( (ctx->electron.uninitialized & mask) != 0) {
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return NULL;
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}
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#+end_src
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*** Number of electrons
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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@ -347,7 +592,7 @@ qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_nu
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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_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_kappa_ee);
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qmckl_exit_code qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en);
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qmckl_exit_code qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en, const int64_t size_max);
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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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@ -370,13 +615,13 @@ qmckl_get_electron_rescale_factor_ee (const qmckl_context context, double* const
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assert (ctx->electron.rescale_factor_kappa_ee > 0.0);
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*rescale_factor_kappa_ee = ctx->electron.rescale_factor_kappa_ee;
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,*rescale_factor_kappa_ee = ctx->electron.rescale_factor_kappa_ee;
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return QMCKL_SUCCESS;
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}
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qmckl_exit_code
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qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en) {
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qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en, const int64_t size_max) {
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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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@ -388,11 +633,26 @@ qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const
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"rescale_factor_kappa_en is a null pointer");
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}
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if (size_max < nucl_num) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_get_electron_rescale_factor_en",
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"Array to small");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
assert (ctx->electron.rescale_factor_kappa_en > 0.0);
|
||||
*rescale_factor_kappa_en = ctx->electron.rescale_factor_kappa_en;
|
||||
if (ctx->electron.rescale_factor_kappa_en != NULL) {
|
||||
for (int64_t i=0 ; i<ctx->nucleus.num ; ++i) {
|
||||
rescale_factor_kappa_en[i] = ctx->electron.rescale_factor_kappa_en[i];
|
||||
}
|
||||
} else {
|
||||
for (int64_t i=0 ; i<ctx->nucleus.num ; ++i) {
|
||||
rescale_factor_kappa_en[i] = 1.0;
|
||||
}
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
@ -470,230 +730,6 @@ qmckl_get_electron_coord (const qmckl_context context,
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
** Initialization functions
|
||||
|
||||
To set the data relative to the electrons in the context, the
|
||||
following functions need to be called. When the data structure is
|
||||
initialized, the internal ~coord_new~ and ~coord_old~ arrays are
|
||||
both not allocated.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func)
|
||||
qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num);
|
||||
qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const int64_t walk_num, const double* coord, const int64_t size_max);
|
||||
|
||||
qmckl_exit_code qmckl_set_electron_rescale_factor_ee (qmckl_context context, const double kappa_ee);
|
||||
qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double kappa_en);
|
||||
#+end_src
|
||||
|
||||
#+NAME:pre2
|
||||
#+begin_src c :exports none
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
|
||||
if (mask != 0 && !(ctx->electron.uninitialized & mask)) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALREADY_SET,
|
||||
"qmckl_set_electron_*",
|
||||
NULL);
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+NAME:post2
|
||||
#+begin_src c :exports none
|
||||
ctx->electron.uninitialized &= ~mask;
|
||||
ctx->electron.provided = (ctx->electron.uninitialized == 0);
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
#+end_src
|
||||
|
||||
To set the number of electrons, we give the number of up-spin and
|
||||
down-spin electrons to the context and we set the number of walkers.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_set_electron_num(qmckl_context context,
|
||||
const int64_t up_num,
|
||||
const int64_t down_num) {
|
||||
int32_t mask = 1 << 0;
|
||||
|
||||
<<pre2>>
|
||||
|
||||
if (up_num <= 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_electron_num",
|
||||
"up_num <= 0");
|
||||
}
|
||||
|
||||
if (down_num < 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_3,
|
||||
"qmckl_set_electron_num",
|
||||
"down_num < 0");
|
||||
}
|
||||
|
||||
ctx->electron.up_num = up_num;
|
||||
ctx->electron.down_num = down_num;
|
||||
ctx->electron.num = up_num + down_num;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
Next we set the rescale parameter for the rescaled distance metric.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_set_electron_rescale_factor_ee(qmckl_context context,
|
||||
const double rescale_factor_kappa_ee) {
|
||||
|
||||
int32_t mask = 0; // can be changed
|
||||
|
||||
<<pre2>>
|
||||
|
||||
if (rescale_factor_kappa_ee <= 0.0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_electron_rescale_factor_ee",
|
||||
"rescale_factor_kappa_ee <= 0.0");
|
||||
}
|
||||
|
||||
ctx->electron.rescale_factor_kappa_ee = rescale_factor_kappa_ee;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
|
||||
qmckl_exit_code
|
||||
qmckl_set_electron_rescale_factor_en(qmckl_context context,
|
||||
const double rescale_factor_kappa_en) {
|
||||
|
||||
int32_t mask = 0; // can be changed
|
||||
|
||||
<<pre2>>
|
||||
|
||||
if (rescale_factor_kappa_en <= 0.0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_electron_rescale_factor_en",
|
||||
"rescale_factor_kappa_en <= 0.0");
|
||||
}
|
||||
|
||||
ctx->electron.rescale_factor_kappa_en = rescale_factor_kappa_en;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_set_electron_num(context, alpha, beta) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: alpha
|
||||
integer (c_int64_t) , intent(in) , value :: beta
|
||||
end function
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
|
||||
The following function sets the electron coordinates of all the
|
||||
walkers. When this is done, the pointers to the old and new sets
|
||||
of coordinates are swapped, and the new coordinates are
|
||||
overwritten. This can be done only when the data relative to
|
||||
electrons have been set.
|
||||
|
||||
~size_max~ should be equal equal or geater than ~elec_num *
|
||||
walker.num * 3~, to be symmetric with ~qmckl_get_electron_coord~.
|
||||
|
||||
Important: changing the electron coordinates increments the date
|
||||
in the context.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_set_electron_coord(qmckl_context context,
|
||||
const char transp,
|
||||
const int64_t walk_num,
|
||||
const double* coord,
|
||||
const int64_t size_max)
|
||||
{
|
||||
|
||||
int32_t mask = 0; // coord can be changed
|
||||
|
||||
<<pre2>>
|
||||
|
||||
if (transp != 'N' && transp != 'T') {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_electron_coord",
|
||||
"transp should be 'N' or 'T'");
|
||||
}
|
||||
|
||||
if (walk_num <= 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_3,
|
||||
"qmckl_set_electron_coord",
|
||||
"walk_num <= 0");
|
||||
}
|
||||
|
||||
if (coord == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_3,
|
||||
"qmckl_set_electron_coord",
|
||||
"coord is a null pointer");
|
||||
}
|
||||
|
||||
const int64_t elec_num = ctx->electron.num;
|
||||
|
||||
if (elec_num == 0L) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
"qmckl_set_electron_coord",
|
||||
"elec_num is not set");
|
||||
}
|
||||
|
||||
/* Swap pointers */
|
||||
qmckl_walker tmp = ctx->electron.walker_old;
|
||||
ctx->electron.walker_old = ctx->electron.walker;
|
||||
ctx->electron.walker = tmp;
|
||||
|
||||
memcpy(&(ctx->point), &(ctx->electron.walker.point), sizeof(qmckl_point_struct));
|
||||
|
||||
qmckl_exit_code rc;
|
||||
rc = qmckl_set_point(context, transp, walk_num*elec_num, coord, size_max);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
ctx->electron.walker.num = walk_num;
|
||||
memcpy(&(ctx->electron.walker.point), &(ctx->point), sizeof(qmckl_point_struct));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_set_electron_coord(context, transp, walk_num, coord, size_max) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
character , intent(in) , value :: transp
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
double precision , intent(in) :: coord(*)
|
||||
integer (c_int64_t) , intent(in) , value :: size_max
|
||||
end function
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
** Test
|
||||
|
||||
#+begin_src python :results output :exports none
|
||||
@ -707,14 +743,15 @@ int64_t walk_num = chbrclf_walk_num;
|
||||
int64_t elec_num = chbrclf_elec_num;
|
||||
int64_t elec_up_num = chbrclf_elec_up_num;
|
||||
int64_t elec_dn_num = chbrclf_elec_dn_num;
|
||||
int64_t nucl_num = chbrclf_nucl_num;
|
||||
double* charge = chbrclf_charge;
|
||||
double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
||||
|
||||
double rescale_factor_kappa_ee = 1.0;
|
||||
double rescale_factor_kappa_en = 1.0;
|
||||
double rescale_factor_kappa_en[nucl_num] = { 1.0, 1.0, 1.0, 1.0, 1.0} ;
|
||||
double nucl_rescale_factor_kappa = 1.0;
|
||||
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
|
||||
|
||||
int64_t nucl_num = chbrclf_nucl_num;
|
||||
double* charge = chbrclf_charge;
|
||||
double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
||||
|
||||
/* --- */
|
||||
|
||||
@ -750,16 +787,18 @@ assert(rc == QMCKL_SUCCESS);
|
||||
assert(n == elec_num);
|
||||
|
||||
double k_ee = 0.;
|
||||
double k_en = 0.;
|
||||
double k_en[nucl_num] = { 0., 0., 0., 0., 0.};
|
||||
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(k_ee == 1.0);
|
||||
|
||||
rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
|
||||
rc = qmckl_get_electron_rescale_factor_en (context, &(k_en[0]), nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(k_en == 1.0);
|
||||
for (int i=0 ; i<nucl_num ; ++i) {
|
||||
assert(k_en[i] == rescale_factor_kappa_en[i]);
|
||||
}
|
||||
|
||||
rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
|
||||
rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en, nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
|
||||
@ -769,9 +808,11 @@ rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(k_ee == rescale_factor_kappa_ee);
|
||||
|
||||
rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
|
||||
rc = qmckl_get_electron_rescale_factor_en (context, &(k_en[0]), nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(k_en == rescale_factor_kappa_en);
|
||||
for (int i=0 ; i<nucl_num ; ++i) {
|
||||
assert(k_en[i] == rescale_factor_kappa_en[i]);
|
||||
}
|
||||
|
||||
|
||||
int64_t w = 0;
|
||||
@ -1146,7 +1187,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_ee_distance_rescaled(context,
|
||||
ctx->electron.num,
|
||||
ctx->electron.rescale_factor_kappa_en,
|
||||
ctx->electron.rescale_factor_kappa_ee,
|
||||
ctx->electron.walker.num,
|
||||
ctx->electron.walker.point.coord.data,
|
||||
ctx->electron.ee_distance_rescaled);
|
||||
@ -1397,7 +1438,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_ee_distance_rescaled_deriv_e(context,
|
||||
ctx->electron.num,
|
||||
ctx->electron.rescale_factor_kappa_en,
|
||||
ctx->electron.rescale_factor_kappa_ee,
|
||||
ctx->electron.walker.num,
|
||||
ctx->electron.walker.point.coord.data,
|
||||
ctx->electron.ee_distance_rescaled_deriv_e);
|
||||
@ -2158,7 +2199,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
|
||||
| ~rescale_factor_kappa_en~ | ~double[nucl_num]~ | in | The factor for rescaled distances |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
|
||||
@ -2173,13 +2214,14 @@ integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_nu
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
double precision , intent(in) :: rescale_factor_kappa_en
|
||||
double precision , intent(in) :: rescale_factor_kappa_en(nucl_num)
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
double precision , intent(out) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
|
||||
|
||||
integer*8 :: k
|
||||
double precision :: coord(3)
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
@ -2198,25 +2240,21 @@ integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_nu
|
||||
return
|
||||
endif
|
||||
|
||||
! TODO: comparison with 0
|
||||
!if (rescale_factor_kappa_en <= 0) then
|
||||
! info = QMCKL_INVALID_ARG_4
|
||||
! return
|
||||
!endif
|
||||
|
||||
if (walk_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_5
|
||||
return
|
||||
endif
|
||||
|
||||
do k=1,walk_num
|
||||
info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, nucl_num, &
|
||||
elec_coord(1,k,1), elec_num*walk_num, &
|
||||
nucl_coord, nucl_num, &
|
||||
en_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_en)
|
||||
if (info /= QMCKL_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
do i=1,nucl_num
|
||||
coord(1:3) = nucl_coord(i,1:3)
|
||||
do k=1,walk_num
|
||||
info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, 1, &
|
||||
elec_coord(1,k,1), elec_num*walk_num, coord, 1, &
|
||||
en_distance_rescaled(1,i,k), elec_num, rescale_factor_kappa_en(i))
|
||||
if (info /= QMCKL_SUCCESS) then
|
||||
return
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_en_distance_rescaled_f
|
||||
@ -2227,7 +2265,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
|
||||
const qmckl_context context,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const double rescale_factor_kappa_en,
|
||||
const double* rescale_factor_kappa_en,
|
||||
const int64_t walk_num,
|
||||
const double* elec_coord,
|
||||
const double* nucl_coord,
|
||||
@ -2239,7 +2277,14 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_en_distance_rescaled &
|
||||
(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled) &
|
||||
(context, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
rescale_factor_kappa_en, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
en_distance_rescaled) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -2248,7 +2293,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
|
||||
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
|
||||
real (c_double ) , intent(in) , value :: rescale_factor_kappa_en
|
||||
real (c_double ) , intent(in) :: rescale_factor_kappa_en(nucl_num)
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3)
|
||||
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
|
||||
@ -2256,7 +2301,14 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_en_distance_rescaled_f
|
||||
info = qmckl_compute_en_distance_rescaled_f &
|
||||
(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled)
|
||||
(context, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
rescale_factor_kappa_en, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
en_distance_rescaled)
|
||||
|
||||
end function qmckl_compute_en_distance_rescaled
|
||||
#+end_src
|
||||
@ -2441,7 +2493,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
|
||||
| ~rescale_factor_kappa_en~ | ~double[nucl_num]~ | in | The factors for rescaled distances |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
|
||||
@ -2457,13 +2509,14 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
double precision , intent(in) :: rescale_factor_kappa_en
|
||||
double precision , intent(in) :: rescale_factor_kappa_en(nucl_num)
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
double precision , intent(out) :: en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)
|
||||
|
||||
integer*8 :: k
|
||||
integer*8 :: i, k
|
||||
double precision :: coord(3)
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
@ -2482,25 +2535,22 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
|
||||
return
|
||||
endif
|
||||
|
||||
! TODO: comparison with 0
|
||||
!if (rescale_factor_kappa_en <= 0) then
|
||||
! info = QMCKL_INVALID_ARG_4
|
||||
! return
|
||||
!endif
|
||||
|
||||
if (walk_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_5
|
||||
return
|
||||
endif
|
||||
|
||||
do k=1,walk_num
|
||||
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, nucl_num, &
|
||||
elec_coord(1,k,1), elec_num*walk_num, &
|
||||
nucl_coord, nucl_num, &
|
||||
en_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_en)
|
||||
if (info /= QMCKL_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
do i=1, nucl_num
|
||||
coord(1:3) = nucl_coord(i,1:3)
|
||||
do k=1,walk_num
|
||||
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, 1, &
|
||||
elec_coord(1,k,1), elec_num*walk_num, &
|
||||
coord, 1, &
|
||||
en_distance_rescaled_deriv_e(1,1,i,k), elec_num, rescale_factor_kappa_en(i))
|
||||
if (info /= QMCKL_SUCCESS) then
|
||||
return
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_en_distance_rescaled_deriv_e_f
|
||||
@ -2511,7 +2561,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
|
||||
const qmckl_context context,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const double rescale_factor_kappa_en,
|
||||
const double* rescale_factor_kappa_en,
|
||||
const int64_t walk_num,
|
||||
const double* elec_coord,
|
||||
const double* nucl_coord,
|
||||
@ -2523,7 +2573,14 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_en_distance_rescaled_deriv_e &
|
||||
(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled_deriv_e) &
|
||||
(context, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
rescale_factor_kappa_en, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
en_distance_rescaled_deriv_e) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -2532,15 +2589,22 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
|
||||
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
|
||||
real (c_double ) , intent(in) , value :: rescale_factor_kappa_en
|
||||
real (c_double ) , intent(in) :: rescale_factor_kappa_en(nucl_num)
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3)
|
||||
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
|
||||
real (c_double ) , intent(out) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,walk_num)
|
||||
real (c_double ) , intent(out) :: en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_en_distance_rescaled_deriv_e_f
|
||||
info = qmckl_compute_en_distance_rescaled_deriv_e_f &
|
||||
(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled_deriv_e)
|
||||
(context, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
rescale_factor_kappa_en, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
en_distance_rescaled_deriv_e)
|
||||
|
||||
end function qmckl_compute_en_distance_rescaled_deriv_e
|
||||
#+end_src
|
||||
|
||||
@ -12,15 +12,15 @@
|
||||
J(\mathbf{r},\mathbf{R}) = J_{\text{eN}}(\mathbf{r},\mathbf{R}) + J_{\text{ee}}(\mathbf{r}) + J_{\text{eeN}}(\mathbf{r},\mathbf{R})
|
||||
\]
|
||||
|
||||
In the following, we us the notations $r_{ij} = |\mathbf{r}_i - \mathbf{r}_j|$ and
|
||||
In the following, we use the notations $r_{ij} = |\mathbf{r}_i - \mathbf{r}_j|$ and
|
||||
$R_{i\alpha} = |\mathbf{r}_i - \mathbf{R}_\alpha|$.
|
||||
|
||||
$J_{\text{eN}}$ contains electron-nucleus terms:
|
||||
|
||||
\[
|
||||
J_{\text{eN}}(\mathbf{r},\mathbf{R}) = \sum_{i=1}^{N_\text{elec}} \sum_{\alpha=1}^{N_\text{nucl}}
|
||||
\frac{a_1\, f(R_{i\alpha})}{1+a_2\, f(R_{i\alpha})} +
|
||||
\sum_{p=2}^{N_\text{ord}^a} a_{p+1}\, [f(R_{i\alpha})]^p - J_{eN}^\infty
|
||||
\frac{a_{1,\alpha}\, g_\alpha(R_{i\alpha})}{1+a_{2,\alpha}\, g_\alpha(R_{i\alpha})} +
|
||||
\sum_{p=2}^{N_\text{ord}^a} a_{p+1,\alpha}\, [g_\alpha(R_{i\alpha})]^p - J_{eN}^\infty
|
||||
\]
|
||||
|
||||
$J_{\text{ee}}$ contains electron-electron terms:
|
||||
@ -33,18 +33,18 @@
|
||||
|
||||
and $J_{\text{eeN}}$ contains electron-electron-Nucleus terms:
|
||||
|
||||
\[
|
||||
J_{\text{eeN}}(\mathbf{r},\mathbf{R}) =
|
||||
\sum_{\alpha=1}^{N_{\text{nucl}}}
|
||||
\sum_{i=1}^{N_{\text{elec}}}
|
||||
\sum_{j=1}^{i-1}
|
||||
\sum_{p=2}^{N_{\text{ord}}}
|
||||
\sum_{k=0}^{p-1}
|
||||
\sum_{l=0}^{p-k-2\delta_{k,0}}
|
||||
c_{lkp\alpha} \left[ g({r}_{ij}) \right]^k
|
||||
\left[ \left[ g({R}_{i\alpha}) \right]^l + \left[ g({R}_{j\alpha}) \right]^l \right]
|
||||
\left[ g({R}_{i\,\alpha}) \, g({R}_{j\alpha}) \right]^{(p-k-l)/2}
|
||||
\]
|
||||
\[
|
||||
J_{\text{eeN}}(\mathbf{r},\mathbf{R}) =
|
||||
\sum_{\alpha=1}^{N_{\text{nucl}}}
|
||||
\sum_{i=1}^{N_{\text{elec}}}
|
||||
\sum_{j=1}^{i-1}
|
||||
\sum_{p=2}^{N_{\text{ord}}}
|
||||
\sum_{k=0}^{p-1}
|
||||
\sum_{l=0}^{p-k-2\delta_{k,0}}
|
||||
c_{lkp\alpha} \left[ f({r}_{ij}) \right]^k
|
||||
\left[ \left[ g_\alpha({R}_{i\alpha}) \right]^l + \left[ g_\alpha({R}_{j\alpha}) \right]^l \right]
|
||||
\left[ g_\alpha({R}_{i\,\alpha}) \, g_\alpha({R}_{j\alpha}) \right]^{(p-k-l)/2}
|
||||
\]
|
||||
|
||||
$c_{lkp\alpha}$ are non-zero only when $p-k-l$ is even.
|
||||
|
||||
@ -52,7 +52,7 @@
|
||||
|
||||
\[
|
||||
f(r) = \frac{1-e^{-\kappa\, r}}{\kappa} \text{ and }
|
||||
g(r) = e^{-\kappa\, r}.
|
||||
g_\alpha(r) = e^{-\kappa_\alpha\, r}.
|
||||
\]
|
||||
|
||||
The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that
|
||||
@ -145,39 +145,39 @@ int main() {
|
||||
| ~aord_vector~ | ~double[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients |
|
||||
| ~bord_vector~ | ~double[bord_num + 1]~ | in | Order of b polynomial coefficients |
|
||||
| ~cord_vector~ | ~double[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients |
|
||||
| ~factor_ee~ | ~double[walker.num]~ | out | Jastrow factor: electron-electron part |
|
||||
| ~factor_ee~ | ~double[walker.num]~ | out | Jastrow factor: electron-electron part |
|
||||
| ~factor_ee_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron part |
|
||||
| ~factor_en~ | ~double[walker.num]~ | out | Jastrow factor: electron-nucleus part |
|
||||
| ~factor_en~ | ~double[walker.num]~ | out | Jastrow factor: electron-nucleus part |
|
||||
| ~factor_en_date~ | ~uint64_t~ | out | Jastrow factor: electron-nucleus part |
|
||||
| ~factor_een~ | ~double[walker.num]~ | out | Jastrow factor: electron-electron-nucleus part |
|
||||
| ~factor_een~ | ~double[walker.num]~ | out | Jastrow factor: electron-electron-nucleus part |
|
||||
| ~factor_een_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron-nucleus part |
|
||||
| ~factor_ee_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
|
||||
| ~factor_ee_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
|
||||
| ~factor_ee_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the derivative |
|
||||
| ~factor_en_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
|
||||
| ~factor_en_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
|
||||
| ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative |
|
||||
| ~factor_een_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
|
||||
| ~factor_een_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
|
||||
| ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative |
|
||||
|
||||
computed data:
|
||||
|
||||
| Variable | Type | In/Out |
|
||||
|----------------------------+-----------------------------------------------------------------+-------------------------------------------------|
|
||||
| ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients |
|
||||
| ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients |
|
||||
| ~asymp_jasb~ | ~double[2]~ | Asymptotic component |
|
||||
| ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component |
|
||||
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients |
|
||||
| ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here |
|
||||
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices |
|
||||
| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices |
|
||||
| ~tmp_c~ | ~double[walker.num][cord_num][cord_num+1][nucl_num][elec_num]~ | vector of non-zero coefficients |
|
||||
| ~dtmp_c~ | ~double[walker.num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients |
|
||||
| ~een_rescaled_n~ | ~double[walker.num][cord_num+1][nucl_num][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
|
||||
| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation |
|
||||
| ~een_rescaled_e_deriv_e~ | ~double[walker.num][cord_num+1][elec_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
|
||||
| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
|
||||
| ~een_rescaled_n_deriv_e~ | ~double[walker.num][cord_num+1][nucl_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
|
||||
| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
|
||||
| Variable | Type | In/Out |
|
||||
|-------------------------------+-------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
|
||||
| ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients |
|
||||
| ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients |
|
||||
| ~asymp_jasb~ | ~double[2]~ | Asymptotic component |
|
||||
| ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component |
|
||||
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients |
|
||||
| ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here |
|
||||
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices |
|
||||
| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices |
|
||||
| ~tmp_c~ | ~double[walker.num][cord_num][cord_num+1][nucl_num][elec_num]~ | vector of non-zero coefficients |
|
||||
| ~dtmp_c~ | ~double[walker.num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients |
|
||||
| ~een_rescaled_n~ | ~double[walker.num][cord_num+1][nucl_num][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
|
||||
| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation |
|
||||
| ~een_rescaled_e_deriv_e~ | ~double[walker.num][cord_num+1][elec_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
|
||||
| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
|
||||
| ~een_rescaled_n_deriv_e~ | ~double[walker.num][cord_num+1][nucl_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
|
||||
| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
|
||||
|
||||
#+NAME: jastrow_data
|
||||
#+BEGIN_SRC python :results none :exports none
|
||||
@ -334,11 +334,11 @@ kappa_inv = 1.0/kappa
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_type)
|
||||
typedef struct qmckl_jastrow_struct{
|
||||
int32_t uninitialized;
|
||||
int64_t aord_num;
|
||||
int64_t bord_num;
|
||||
int64_t cord_num;
|
||||
int64_t type_nucl_num;
|
||||
int32_t uninitialized;
|
||||
int64_t aord_num;
|
||||
int64_t bord_num;
|
||||
int64_t cord_num;
|
||||
int64_t type_nucl_num;
|
||||
uint64_t asymp_jasb_date;
|
||||
uint64_t tmp_c_date;
|
||||
uint64_t dtmp_c_date;
|
||||
@ -348,35 +348,35 @@ typedef struct qmckl_jastrow_struct{
|
||||
uint64_t factor_ee_deriv_e_date;
|
||||
uint64_t factor_en_deriv_e_date;
|
||||
uint64_t factor_een_deriv_e_date;
|
||||
int64_t* type_nucl_vector;
|
||||
double * aord_vector;
|
||||
double * bord_vector;
|
||||
double * cord_vector;
|
||||
double * asymp_jasb;
|
||||
double * factor_ee;
|
||||
double * factor_en;
|
||||
double * factor_een;
|
||||
double * factor_ee_deriv_e;
|
||||
double * factor_en_deriv_e;
|
||||
double * factor_een_deriv_e;
|
||||
int64_t dim_cord_vect;
|
||||
int64_t* type_nucl_vector;
|
||||
double * aord_vector;
|
||||
double * bord_vector;
|
||||
double * cord_vector;
|
||||
double * asymp_jasb;
|
||||
double * factor_ee;
|
||||
double * factor_en;
|
||||
double * factor_een;
|
||||
double * factor_ee_deriv_e;
|
||||
double * factor_en_deriv_e;
|
||||
double * factor_een_deriv_e;
|
||||
int64_t dim_cord_vect;
|
||||
uint64_t dim_cord_vect_date;
|
||||
double * cord_vect_full;
|
||||
double * cord_vect_full;
|
||||
uint64_t cord_vect_full_date;
|
||||
int64_t* lkpm_combined_index;
|
||||
int64_t* lkpm_combined_index;
|
||||
uint64_t lkpm_combined_index_date;
|
||||
double * tmp_c;
|
||||
double * dtmp_c;
|
||||
double * een_rescaled_e;
|
||||
double * een_rescaled_n;
|
||||
double * tmp_c;
|
||||
double * dtmp_c;
|
||||
double * een_rescaled_e;
|
||||
double * een_rescaled_n;
|
||||
uint64_t een_rescaled_e_date;
|
||||
uint64_t een_rescaled_n_date;
|
||||
double * een_rescaled_e_deriv_e;
|
||||
double * een_rescaled_n_deriv_e;
|
||||
double * een_rescaled_e_deriv_e;
|
||||
double * een_rescaled_n_deriv_e;
|
||||
uint64_t een_rescaled_e_deriv_e_date;
|
||||
uint64_t een_rescaled_n_deriv_e_date;
|
||||
bool provided;
|
||||
char * type;
|
||||
bool provided;
|
||||
char * type;
|
||||
|
||||
#ifdef HAVE_HPC
|
||||
bool gpu_offload;
|
||||
|
||||
@ -138,13 +138,6 @@ qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
|
||||
#+end_src
|
||||
|
||||
** Access functions
|
||||
#+NAME:post
|
||||
#+begin_src c :exports none
|
||||
if ( (ctx->nucleus.uninitialized & mask) != 0) {
|
||||
return NULL;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
qmckl_exit_code
|
||||
@ -438,7 +431,7 @@ if (mask != 0 && !(ctx->nucleus.uninitialized & mask)) {
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+NAME:post2
|
||||
#+NAME:post
|
||||
#+begin_src c :exports none
|
||||
ctx->nucleus.uninitialized &= ~mask;
|
||||
ctx->nucleus.provided = (ctx->nucleus.uninitialized == 0);
|
||||
@ -475,7 +468,7 @@ qmckl_set_nucleus_num(qmckl_context context,
|
||||
|
||||
ctx->nucleus.num = num;
|
||||
|
||||
<<post2>>
|
||||
<<post>>
|
||||
}
|
||||
#+end_src
|
||||
|
||||
@ -541,7 +534,7 @@ qmckl_set_nucleus_charge(qmckl_context context,
|
||||
"Error in vector->double* conversion");
|
||||
}
|
||||
|
||||
<<post2>>
|
||||
<<post>>
|
||||
}
|
||||
#+end_src
|
||||
|
||||
@ -619,7 +612,7 @@ qmckl_set_nucleus_coord(qmckl_context context,
|
||||
}
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
<<post2>>
|
||||
<<post>>
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user