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https://github.com/TREX-CoE/qmckl.git
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Finalizing things before factor_een. #22
This commit is contained in:
vijay gopal chilkuri
parent
b6bb9be359
commit
e0a291d4a7
@ -98,11 +98,14 @@ int main() {
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computed data:
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|-----------+-------------------------------------------------------------+-------------------------------------------------------------------------------|
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| ~int64_t~ | ~dim_cord_vec~ | Number of unique C coefficients |
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| ~int64_t~ | ~dim_cord_vect~ | Number of unique C coefficients |
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| ~int64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients |
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| ~double~ | ~asymp_jasb[2]~ | Asymptotic component |
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| ~int64_t~ | ~asymp_jasb_date~ | Asymptotic component |
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| ~double~ | ~coord_vect_full[dim_cord_vec][nucl_num]~ | vector of non-zero coefficients |
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| ~int64_t~ | ~lkpm_of_cindex[4][dim_cord_vec]~ | Transform l,k,p, and m into consecutive indices |
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| ~double~ | ~cord_vect_full[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients |
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| ~int64_t~ | ~cord_vect_full_date~ | Keep track of changes here |
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| ~int64_t~ | ~lkpm_combined_index[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices |
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| ~int64_t~ | ~lkpm_combined_index_date~ | Transform l,k,p, and m into consecutive indices |
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| ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
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| ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
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| ~double~ | ~een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
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@ -196,7 +199,7 @@ type_nucl_num = 1
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aord_num = 5
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bord_num = 5
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cord_num = 23
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dim_cord_vec = 23
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dim_cord_vect= 23
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type_nucl_vector = [ 1, 1]
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aord_vector = [
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[0.000000000000000E+000],
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@ -234,7 +237,7 @@ cord_vector_full = [
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2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
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-4.010475000000000E-002, 6.106710000000000E-003 ],
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]
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lkpm_of_cindex = [[1 , 1 , 2 , 0],
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lkpm_combined_index = [[1 , 1 , 2 , 0],
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[0 , 0 , 2 , 1],
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[1 , 2 , 3 , 0],
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[2 , 1 , 3 , 0],
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@ -293,8 +296,12 @@ typedef struct qmckl_jastrow_struct{
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double * factor_ee_deriv_e;
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double * factor_en_deriv_e;
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double * factor_een_deriv_e;
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int64_t dim_cord_vec;
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double * coord_vect_full;
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int64_t dim_cord_vect;
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int64_t dim_cord_vect_date;
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double * cord_vect_full;
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int64_t cord_vect_full_date;
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int64_t* lkpm_combined_index;
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int64_t lkpm_combined_index_date;
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double * tmp_c;
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double * dtmp_c;
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double * een_rescaled_e;
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@ -974,7 +981,7 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
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}
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#+end_src
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** Test
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#+begin_src c :tangle (eval c_test)
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/* Reference input data */
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@ -2834,7 +2841,6 @@ assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);
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assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12);
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#+end_src
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** Electron-electron rescaled distances for each order
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@ -3446,6 +3452,598 @@ assert(fabs(een_rescaled_n[0][5][1][2]-0.01343938025140174) < 1.e-12);
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#+end_src
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** Prepare for electron-electron-nucleus Jastrow \(f_{een}\)
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Prepare ~cord_vect_full~ and ~lkpm_combined_index~ tables required for the
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calculation of the three-body jastrow ~factor_een~.
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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_jastrow_dim_cord_vect(qmckl_context context, int64_t* const dim_cord_vect);
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qmckl_exit_code qmckl_get_jastrow_cord_vect_full(qmckl_context context, double* const cord_vect_full);
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qmckl_exit_code qmckl_get_jastrow_lkpm_combined_index(qmckl_context context, int64_t* const lkpm_combined_index);
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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_jastrow_dim_cord_vect(qmckl_context context, int64_t* const dim_cord_vect)
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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_dim_cord_vect(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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*dim_cord_vect = ctx->jastrow.dim_cord_vect;
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return QMCKL_SUCCESS;
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}
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qmckl_exit_code qmckl_get_jastrow_cord_vect_full(qmckl_context context, double* const cord_vect_full)
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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_dim_cord_vect(context);
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if (rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_cord_vect_full(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->jastrow.dim_cord_vect * ctx->nucleus.num;
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memcpy(cord_vect_full, ctx->jastrow.cord_vect_full, sze * sizeof(double));
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return QMCKL_SUCCESS;
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}
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qmckl_exit_code qmckl_get_jastrow_lkpm_combined_index(qmckl_context context, int64_t* const lkpm_combined_index)
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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_dim_cord_vect(context);
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if (rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_cord_vect_full(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->jastrow.dim_cord_vect * 4;
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memcpy(lkpm_combined_index, ctx->jastrow.lkpm_combined_index, 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_dim_cord_vect(qmckl_context context);
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qmckl_exit_code qmckl_provide_cord_vect_full(qmckl_context context);
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qmckl_exit_code qmckl_provide_lkpm_combined_index(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_dim_cord_vect(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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/* Compute if necessary */
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if (ctx->date > ctx->jastrow.dim_cord_vect_date) {
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qmckl_exit_code rc =
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qmckl_compute_dim_cord_vect(context,
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ctx->jastrow.cord_num,
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&(ctx->jastrow.dim_cord_vect));
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->jastrow.dim_cord_vect_date = ctx->date;
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}
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return QMCKL_SUCCESS;
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}
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qmckl_exit_code qmckl_provide_cord_vect_full(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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/* Check if dim_cord_vect is provided */
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qmckl_exit_code rc = qmckl_provide_dim_cord_vect(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Compute if necessary */
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if (ctx->date > ctx->jastrow.cord_vect_full_date) {
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/* Allocate array */
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if (ctx->jastrow.cord_vect_full == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->jastrow.dim_cord_vect * ctx->nucleus.num * sizeof(double);
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double* cord_vect_full = (double*) qmckl_malloc(context, mem_info);
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if (cord_vect_full == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_provide_cord_vect_full",
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NULL);
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}
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ctx->jastrow.cord_vect_full = cord_vect_full;
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}
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qmckl_exit_code rc =
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qmckl_compute_cord_vect_full(context,
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ctx->nucleus.num,
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ctx->jastrow.cord_num,
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ctx->jastrow.dim_cord_vect,
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ctx->jastrow.type_nucl_num,
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ctx->jastrow.type_nucl_vector,
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ctx->jastrow.cord_vector,
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ctx->jastrow.cord_vect_full);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->jastrow.cord_vect_full_date = ctx->date;
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}
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return QMCKL_SUCCESS;
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}
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qmckl_exit_code qmckl_provide_lkpm_combined_index(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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/* Check if dim_cord_vect is provided */
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qmckl_exit_code rc = qmckl_provide_dim_cord_vect(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Compute if necessary */
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if (ctx->date > ctx->jastrow.lkpm_combined_index_date) {
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/* Allocate array */
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if (ctx->jastrow.lkpm_combined_index == 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->jastrow.dim_cord_vect * sizeof(double);
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int64_t* lkpm_combined_index = (int64_t*) qmckl_malloc(context, mem_info);
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if (lkpm_combined_index == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_provide_lkpm_combined_index",
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NULL);
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}
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ctx->jastrow.lkpm_combined_index = lkpm_combined_index;
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}
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qmckl_exit_code rc =
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qmckl_compute_lkpm_combined_index(context,
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ctx->jastrow.cord_num,
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ctx->jastrow.dim_cord_vect,
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ctx->jastrow.lkpm_combined_index);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->jastrow.lkpm_combined_index_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 dim_cord_vect
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:PROPERTIES:
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:Name: qmckl_compute_dim_cord_vect
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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_factor_dim_cord_vect_args
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| qmckl_context | context | in | Global state |
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| int64_t | cord_num | in | Order of polynomials |
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| int64_t | dim_cord_vect | out | dimension of cord_vect_full table |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) &
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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) :: cord_num
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integer*8 , intent(out) :: dim_cord_vect
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double precision :: x
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integer*8 :: i, a, k, l, p, lmax
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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 (cord_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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dim_cord_vect = 0
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do p = 2, cord_num
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do k = p - 1, 0, -1
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if (k .ne. 0) then
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lmax = p - k
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else
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lmax = p - k - 2
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endif
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do l = lmax, 0, -1
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if (iand(p - k - l, 1) == 1) cycle
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dim_cord_vect = dim_cord_vect + 1
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end do
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end do
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end do
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end function qmckl_compute_dim_cord_vect_f
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#+end_src
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#+CALL: generate_c_header(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_dim_cord_vect (
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const qmckl_context context,
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const int64_t cord_num,
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int64_t* const dim_cord_vect );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_dim_cord_vect_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_dim_cord_vect &
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(context, cord_num, dim_cord_vect) &
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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 :: cord_num
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integer (c_int64_t) , intent(out) :: dim_cord_vect
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integer(c_int32_t), external :: qmckl_compute_dim_cord_vect_f
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info = qmckl_compute_dim_cord_vect_f &
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(context, cord_num, dim_cord_vect)
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end function qmckl_compute_dim_cord_vect
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#+end_src
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*** Compute cord_vect_full
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:PROPERTIES:
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:Name: qmckl_compute_cord_vect_full
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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_factor_cord_vect_full_args
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| qmckl_context | context | in | Global state |
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| int64_t | nucl_num | in | Number of atoms |
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| int64_t | cord_num | in | Order of polynomials |
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| int64_t | dim_cord_vect | in | dimension of cord full table |
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| int64_t | type_nucl_num | in | dimension of cord full table |
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| int64_t | type_nucl_vector[nucl_num] | in | dimension of cord full table |
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| double | cord_vector[cord_num][type_nucl_num] | in | dimension of cord full table |
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| double | cord_vect_full[dim_cord_vect][nucl_num] | out | Full list of coefficients |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_cord_vect_full_f(context, nucl_num, cord_num, dim_cord_vect, type_nucl_num, &
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type_nucl_vector, cord_vector, cord_vect_full) &
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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) :: nucl_num
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integer*8 , intent(in) :: cord_num
|
||||
integer*8 , intent(in) :: dim_cord_vect
|
||||
integer*8 , intent(in) :: type_nucl_num
|
||||
integer*8 , intent(in) :: type_nucl_vector(nucl_num)
|
||||
double precision , intent(in) :: cord_vector(cord_num, type_nucl_num)
|
||||
double precision , intent(out) :: cord_vect_full(nucl_num,dim_cord_vect)
|
||||
double precision :: x
|
||||
integer*8 :: i, a, k, l, nw
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (nucl_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (cord_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
if (type_nucl_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_4
|
||||
return
|
||||
endif
|
||||
|
||||
if (dim_cord_vect <= 0) then
|
||||
info = QMCKL_INVALID_ARG_5
|
||||
return
|
||||
endif
|
||||
|
||||
|
||||
do a = 1, nucl_num
|
||||
cord_vect_full(1:dim_cord_vect,a) = cord_vector(1:dim_cord_vect,type_nucl_vector(a))
|
||||
end do
|
||||
|
||||
end function qmckl_compute_cord_vect_full_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_cord_vect_full (
|
||||
const qmckl_context context,
|
||||
const int64_t nucl_num,
|
||||
const int64_t cord_num,
|
||||
const int64_t dim_cord_vect,
|
||||
const int64_t type_nucl_num,
|
||||
const int64_t* type_nucl_vector,
|
||||
const double* cord_vector,
|
||||
double* const cord_vect_full );
|
||||
#+end_src
|
||||
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_factor_cord_vect_full_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_cord_vect_full &
|
||||
(context, &
|
||||
nucl_num, &
|
||||
cord_num, &
|
||||
dim_cord_vect, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
cord_vector, &
|
||||
cord_vect_full) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: cord_num
|
||||
integer (c_int64_t) , intent(in) , value :: dim_cord_vect
|
||||
integer (c_int64_t) , intent(in) , value :: type_nucl_num
|
||||
integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num)
|
||||
real (c_double ) , intent(in) :: cord_vector(type_nucl_num,cord_num)
|
||||
real (c_double ) , intent(out) :: cord_vect_full(nucl_num,dim_cord_vect)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_cord_vect_full_f
|
||||
info = qmckl_compute_cord_vect_full_f &
|
||||
(context, &
|
||||
nucl_num, &
|
||||
cord_num, &
|
||||
dim_cord_vect, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
cord_vector, &
|
||||
cord_vect_full)
|
||||
|
||||
end function qmckl_compute_cord_vect_full
|
||||
#+end_src
|
||||
|
||||
*** Compute lkpm_combined_index
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_lkpm_combined_index
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_factor_lkpm_combined_index_args
|
||||
| qmckl_context | context | in | Global state |
|
||||
| int64_t | cord_num | in | Order of polynomials |
|
||||
| int64_t | dim_cord_vect | in | dimension of cord full table |
|
||||
| int64_t | lpkm_combined_index[4][dim_cord_vect] | out | Full list of combined indices |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, &
|
||||
lkpm_combined_index) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: cord_num
|
||||
integer*8 , intent(in) :: dim_cord_vect
|
||||
double precision , intent(out) :: lkpm_combined_index(dim_cord_vect,4)
|
||||
double precision :: x
|
||||
integer*8 :: i, a, k, l, kk, p, lmax, m
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (cord_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (dim_cord_vect <= 0) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
|
||||
do p = 2, cord_num
|
||||
do k = p - 1, 0, -1
|
||||
if (k .ne. 0) then
|
||||
lmax = p - k
|
||||
else
|
||||
lmax = p - k - 2
|
||||
end if
|
||||
do l = lmax, 0, -1
|
||||
if (iand(p - k - l, 1) .eq. 1) cycle
|
||||
m = (p - k - l)/2
|
||||
kk = kk + 1
|
||||
lkpm_combined_index(1, kk) = l
|
||||
lkpm_combined_index(2, kk) = k
|
||||
lkpm_combined_index(3, kk) = p
|
||||
lkpm_combined_index(4, kk) = m
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_lkpm_combined_index_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_lkpm_combined_index (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t dim_cord_vect,
|
||||
int64_t* const lpkm_combined_index );
|
||||
#+end_src
|
||||
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_factor_lkpm_combined_index_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_lkpm_combined_index &
|
||||
(context, cord_num, dim_cord_vect, lpkm_combined_index) &
|
||||
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 :: cord_num
|
||||
integer (c_int64_t) , intent(in) , value :: dim_cord_vect
|
||||
integer (c_int64_t) , intent(out) :: lpkm_combined_index(dim_cord_vect,4)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_lkpm_combined_index_f
|
||||
info = qmckl_compute_lkpm_combined_index_f &
|
||||
(context, cord_num, dim_cord_vect, lpkm_combined_index)
|
||||
|
||||
end function qmckl_compute_lkpm_combined_index
|
||||
#+end_src
|
||||
|
||||
|
||||
*** Test
|
||||
|
||||
#+begin_src python :results output :exports none :noweb yes
|
||||
import numpy as np
|
||||
|
||||
<<jastrow_data>>
|
||||
|
||||
elec_coord = np.array(elec_coord)[0]
|
||||
nucl_coord = np.array(nucl_coord)
|
||||
elnuc_dist = np.zeros(shape=(elec_num, nucl_num),dtype=float)
|
||||
for i in range(elec_num):
|
||||
for a in range(nucl_num):
|
||||
elnuc_dist[i, a] = np.linalg.norm(elec_coord[i] - nucl_coord[:,a])
|
||||
|
||||
kappa = 1.0
|
||||
|
||||
een_rescaled_n = np.zeros(shape=(nucl_num, elec_num, cord_num + 1), dtype=float)
|
||||
een_rescaled_n[:,:,0] = 1.0
|
||||
|
||||
for a in range(nucl_num):
|
||||
for i in range(elec_num):
|
||||
een_rescaled_n[a, i, 1] = np.exp(-kappa * elnuc_dist[i, a])
|
||||
|
||||
for l in range(2,cord_num+1):
|
||||
for a in range(nucl_num):
|
||||
for i in range(elec_num):
|
||||
een_rescaled_n[a, i, l] = een_rescaled_n[a, i, l - 1] * een_rescaled_n[a, i, 1]
|
||||
|
||||
print(" een_rescaled_n[0, 2, 1] = ",een_rescaled_n[0, 2, 1])
|
||||
print(" een_rescaled_n[0, 3, 1] = ",een_rescaled_n[0, 3, 1])
|
||||
print(" een_rescaled_n[0, 4, 1] = ",een_rescaled_n[0, 4, 1])
|
||||
print(" een_rescaled_n[1, 3, 2] = ",een_rescaled_n[1, 3, 2])
|
||||
print(" een_rescaled_n[1, 4, 2] = ",een_rescaled_n[1, 4, 2])
|
||||
print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2])
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
: een_rescaled_n[0, 2, 1] = 0.10612983920006765
|
||||
: een_rescaled_n[0, 3, 1] = 0.135652809635553
|
||||
: een_rescaled_n[0, 4, 1] = 0.023391817607642338
|
||||
: een_rescaled_n[1, 3, 2] = 0.880957224822116
|
||||
: een_rescaled_n[1, 4, 2] = 0.027185942659395074
|
||||
: een_rescaled_n[1, 5, 2] = 0.01343938025140174
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
//double een_rescaled_n[walk_num][elec_num][nucl_num][(cord_num + 1)];
|
||||
//rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]));
|
||||
//
|
||||
//// value of (0,2,1)
|
||||
//assert(fabs(een_rescaled_n[0][2][0][1]-0.10612983920006765) < 1.e-12);
|
||||
//assert(fabs(een_rescaled_n[0][3][0][1]-0.135652809635553) < 1.e-12);
|
||||
//assert(fabs(een_rescaled_n[0][4][0][1]-0.023391817607642338) < 1.e-12);
|
||||
//assert(fabs(een_rescaled_n[0][3][1][2]-0.880957224822116) < 1.e-12);
|
||||
//assert(fabs(een_rescaled_n[0][4][1][2]-0.027185942659395074) < 1.e-12);
|
||||
//assert(fabs(een_rescaled_n[0][5][1][2]-0.01343938025140174) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user