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https://github.com/TREX-CoE/qmckl.git
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Added en_distance_rescaled derivatives vs e. #17
This commit is contained in:
vijay gopal chilkuri
parent
b2995f3073
commit
e802e8d8f2
@ -84,6 +84,8 @@ int main() {
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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_distance_rescaled_deriv_e_date~ | uint64_t | Last modification date of the electron-electron distance derivatives |
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| ~en_distance_rescaled~ | double[walk_num][nucl_num][num] | Electron-nucleus distances |
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| ~en_distance_rescaled~ | double[walk_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_date~ | uint64_t | Last modification date of the electron-electron distances |
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| ~en_distance_rescaled_deriv_e~ | double[walk_num][4][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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** Data structure
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** Data structure
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@ -101,6 +103,7 @@ typedef struct qmckl_electron_struct {
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int64_t ee_distance_rescaled_date;
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int64_t ee_distance_rescaled_date;
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int64_t ee_distance_rescaled_deriv_e_date;
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int64_t ee_distance_rescaled_deriv_e_date;
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int64_t en_distance_rescaled_date;
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int64_t en_distance_rescaled_date;
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int64_t en_distance_rescaled_deriv_e_date;
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double* coord_new;
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double* coord_new;
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double* coord_old;
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double* coord_old;
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double* ee_distance;
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double* ee_distance;
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@ -108,6 +111,7 @@ typedef struct qmckl_electron_struct {
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double* ee_distance_rescaled;
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double* ee_distance_rescaled;
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double* ee_distance_rescaled_deriv_e;
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double* ee_distance_rescaled_deriv_e;
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double* en_distance_rescaled;
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double* en_distance_rescaled;
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double* en_distance_rescaled_deriv_e;
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int32_t uninitialized;
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int32_t uninitialized;
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bool provided;
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bool provided;
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} qmckl_electron_struct;
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} qmckl_electron_struct;
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@ -1999,6 +2003,268 @@ double en_distance_rescaled[walk_num][nucl_num][elec_num];
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rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance[0][0][0]));
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rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance[0][0][0]));
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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// TODO: check exact values
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//// (e,n,w) in Fortran notation
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//// (1,1,1)
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//assert(fabs(en_distance[0][0][0] - 7.546738741619978) < 1.e-12);
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//
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//// (1,2,1)
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//assert(fabs(en_distance[0][1][0] - 8.77102435246984) < 1.e-12);
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//
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//// (2,1,1)
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//assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);
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//
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//// (1,1,2)
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//assert(fabs(en_distance[1][0][0] - 5.824059436060509) < 1.e-12);
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//
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//// (1,2,2)
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//assert(fabs(en_distance[1][1][0] - 7.080482110317645) < 1.e-12);
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//
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//// (2,1,2)
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//assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);
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#+end_src
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** Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords
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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_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e);
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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_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_exit_code rc;
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rc = qmckl_provide_en_distance_rescaled_deriv_e(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 = 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num;
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memcpy(distance_rescaled_deriv_e, ctx->electron.en_distance_rescaled_deriv_e, 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_rescaled_deriv_e(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_rescaled_deriv_e(qmckl_context context)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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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_rescaled_deriv_e_date) {
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/* Allocate array */
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if (ctx->electron.en_distance_rescaled_deriv_e == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = 4 * ctx->electron.num * ctx->nucleus.num *
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ctx->electron.walk_num * sizeof(double);
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double* en_distance_rescaled_deriv_e = (double*) qmckl_malloc(context, mem_info);
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if (en_distance_rescaled_deriv_e == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_en_distance_rescaled_deriv_e",
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NULL);
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}
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ctx->electron.en_distance_rescaled_deriv_e = en_distance_rescaled_deriv_e;
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}
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qmckl_exit_code rc =
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qmckl_compute_en_distance_rescaled_deriv_e(context,
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ctx->electron.num,
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ctx->nucleus.num,
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ctx->electron.rescale_factor_kappa_en,
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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_rescaled_deriv_e);
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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_rescaled_deriv_e_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_rescaled_deriv_e
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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_rescaled_deriv_e_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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| double | rescale_factor_kappa_en | in | The factor for rescaled distances |
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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[3][elec_num] | in | Nuclear coordinates |
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| double | en_distance_rescaled_deriv_e_date[walk_num][4][nucl_num][elec_num] | out | Electron-nucleus distance derivatives |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
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rescale_factor_kappa_en, walk_num, elec_coord, &
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nucl_coord, en_distance_rescaled_deriv_e) &
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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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double precision , intent(in) :: rescale_factor_kappa_en
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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)
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double precision , intent(out) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,walk_num)
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integer*8 :: k
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (elec_num <= 0) then
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info = QMCKL_INVALID_ARG_2
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return
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endif
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if (nucl_num <= 0) then
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info = QMCKL_INVALID_ARG_3
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return
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endif
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! TODO: comparison with 0
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!if (rescale_factor_kappa_en <= 0) then
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! info = QMCKL_INVALID_ARG_4
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! return
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!endif
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if (walk_num <= 0) then
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info = QMCKL_INVALID_ARG_5
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return
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endif
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do k=1,walk_num
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info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, nucl_num, &
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elec_coord(1,1,k), elec_num, &
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nucl_coord, nucl_num, &
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en_distance_rescaled_deriv_e(1,1,k), elec_num, rescale_factor_kappa_en)
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if (info /= QMCKL_SUCCESS) then
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exit
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endif
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end do
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end function qmckl_compute_en_distance_rescaled_deriv_e_f
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org :exports none
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qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
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const qmckl_context context,
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const int64_t elec_num,
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const int64_t nucl_num,
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const double rescale_factor_kappa_en,
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const int64_t walk_num,
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const double* elec_coord,
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const double* nucl_coord,
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double* const en_distance_rescaled_deriv_e );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_en_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_en_distance_rescaled_deriv_e &
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(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled_deriv_e) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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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 :: elec_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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real (c_double ) , intent(in) , value :: rescale_factor_kappa_en
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integer (c_int64_t) , intent(in) , value :: walk_num
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real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num)
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real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
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real (c_double ) , intent(out) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,walk_num)
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integer(c_int32_t), external :: qmckl_compute_en_distance_rescaled_deriv_e_f
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info = qmckl_compute_en_distance_rescaled_deriv_e_f &
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(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled_deriv_e)
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end function qmckl_compute_en_distance_rescaled_deriv_e
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#+end_src
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*** Test
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#+begin_src python :results output :exports none
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import numpy as np
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# TODO
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#+end_src
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#+begin_src c :tangle (eval c_test)
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assert(qmckl_electron_provided(context));
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rc = qmckl_set_nucleus_num (context, nucl_num);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_nucleus_charge (context, charge);
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assert (rc == QMCKL_SUCCESS);
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rc = qmckl_set_nucleus_coord (context, 'T', nucl_coord);
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assert (rc == QMCKL_SUCCESS);
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assert(qmckl_nucleus_provided(context));
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double en_distance_rescaled_deriv_e[walk_num][4][nucl_num][elec_num];
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rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_rescaled_deriv_e[0][0][0][0]));
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assert (rc == QMCKL_SUCCESS);
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// TODO: check exact values
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// TODO: check exact values
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//// (e,n,w) in Fortran notation
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//// (e,n,w) in Fortran notation
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//// (1,1,1)
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//// (1,1,1)
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