mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-03 20:54:09 +01:00
Fixed Jastrow with asymptotic values
This commit is contained in:
parent
da2d8f6250
commit
6fb14c9a3a
@ -273,6 +273,7 @@ for i in range(elec_num):
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for j in range(elec_num):
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ee_distance_rescaled[i][j] = ee_distance_rescaled[j][i]
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# For N2, we have the following data:
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type_nucl_num = 1
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aord_num = 5
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bord_num = 5
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@ -678,7 +679,7 @@ qmckl_set_jastrow_a_vector(qmckl_context context,
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = (aord_num + 1) * type_nucl_num * sizeof(double);
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if (size_max < (aord_num+1) ) {
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if (size_max < (aord_num+1)*type_nucl_num ) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_set_jastrow_a_vector",
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@ -859,6 +860,14 @@ qmckl_set_jastrow_rescale_factor_en(qmckl_context context,
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<<pre2>>
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if (ctx->jastrow.type_nucl_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_set_jastrow_rescale_factor_en",
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"type_nucl_num not set");
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}
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if (rescale_factor_en == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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@ -866,7 +875,7 @@ qmckl_set_jastrow_rescale_factor_en(qmckl_context context,
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"Null pointer");
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}
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if (size_max < ctx->nucleus.num) {
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if (size_max < ctx->jastrow.type_nucl_num) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_set_jastrow_rescale_factor_en",
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@ -948,8 +957,15 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
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ctx->jastrow.gpu_offload = true; // ctx->electron.num > 100;
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#endif
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qmckl_exit_code rc;
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qmckl_exit_code rc = qmckl_context_touch(context);
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rc = qmckl_provide_jastrow_asymp_jasa(context);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_provide_jastrow_asymp_jasb(context);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_context_touch(context);
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return rc;
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@ -1683,8 +1699,11 @@ qmckl_get_jastrow_asymp_jasb(qmckl_context context,
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qmckl_exit_code rc;
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/* Provided in finalize_jastrow */
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/*
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rc = qmckl_provide_jastrow_asymp_jasb(context);
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if (rc != QMCKL_SUCCESS) return rc;
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if(rc != QMCKL_SUCCESS) return rc;
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*/
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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@ -2099,8 +2118,11 @@ qmckl_exit_code qmckl_provide_jastrow_factor_ee(qmckl_context context)
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rc = qmckl_provide_ee_distance_rescaled(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Provided in finalize_jastrow */
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/*
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rc = qmckl_provide_jastrow_asymp_jasb(context);
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if(rc != QMCKL_SUCCESS) return rc;
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*/
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/* Compute if necessary */
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if (ctx->date > ctx->jastrow.factor_ee_date) {
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@ -3012,8 +3034,11 @@ qmckl_get_jastrow_asymp_jasa(qmckl_context context,
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qmckl_exit_code rc;
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/* Provided in finalize_jastrow */
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/*
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rc = qmckl_provide_jastrow_asymp_jasa(context);
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if (rc != QMCKL_SUCCESS) return rc;
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if(rc != QMCKL_SUCCESS) return rc;
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*/
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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@ -3096,9 +3121,9 @@ qmckl_exit_code qmckl_provide_jastrow_asymp_jasa(qmckl_context context)
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rc = qmckl_compute_jastrow_asymp_jasa(context,
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ctx->jastrow.aord_num,
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ctx->jastrow.type_nucl_num,
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ctx->jastrow.a_vector,
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ctx->jastrow.rescale_factor_en,
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ctx->jastrow.type_nucl_num,
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ctx->jastrow.asymp_jasa);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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@ -3123,14 +3148,14 @@ qmckl_exit_code qmckl_provide_jastrow_asymp_jasa(qmckl_context context)
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|---------------------+-------------------------------------+--------+----------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~aord_num~ | ~int64_t~ | in | Order of the polynomial |
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| ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | Values of a |
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| ~rescale_factor_en~ | ~double~ | in | Electron nucleus distances |
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| ~type_nucl_num~ | ~int64_t~ | in | Number of nucleus types |
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| ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | Values of a |
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| ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | Electron nucleus distances |
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| ~asymp_jasa~ | ~double[type_nucl_num]~ | out | Asymptotic value |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_jastrow_asymp_jasa_f(context, aord_num, a_vector, &
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rescale_factor_en, type_nucl_num, asymp_jasa) &
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integer function qmckl_compute_jastrow_asymp_jasa_f(context, aord_num, type_nucl_num, a_vector, &
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rescale_factor_en, asymp_jasa) &
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result(info)
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use qmckl
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implicit none
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@ -3164,9 +3189,9 @@ integer function qmckl_compute_jastrow_asymp_jasa_f(context, aord_num, a_vector,
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asymp_jasa(i) = a_vector(1,i) * kappa_inv / (1.0d0 + a_vector(2,i) * kappa_inv)
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x = kappa_inv
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do p = 1, aord_num
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do p = 2, aord_num
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x = x * kappa_inv
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asymp_jasa(i) = asymp_jasa(i) + a_vector(p + 1, i) * x
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asymp_jasa(i) = asymp_jasa(i) + a_vector(p+1, i) * x
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end do
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end do
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@ -3174,13 +3199,39 @@ integer function qmckl_compute_jastrow_asymp_jasa_f(context, aord_num, a_vector,
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end function qmckl_compute_jastrow_asymp_jasa_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_asymp_jasa_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_jastrow_asymp_jasa &
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(context, aord_num, type_nucl_num, a_vector, rescale_factor_en, asymp_jasa) &
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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 :: aord_num
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integer (c_int64_t) , intent(in) , value :: type_nucl_num
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real (c_double ) , intent(in) :: a_vector(aord_num+1,type_nucl_num)
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real (c_double ) , intent(in) :: rescale_factor_en(type_nucl_num)
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real (c_double ) , intent(out) :: asymp_jasa(type_nucl_num)
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integer(c_int32_t), external :: qmckl_compute_jastrow_asymp_jasa_f
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info = qmckl_compute_jastrow_asymp_jasa_f &
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(context, aord_num, type_nucl_num, a_vector, rescale_factor_en, asymp_jasa)
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end function qmckl_compute_jastrow_asymp_jasa
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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/*
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qmckl_exit_code qmckl_compute_jastrow_asymp_jasa (
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const qmckl_context context,
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const int64_t aord_num,
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const int64_t type_nucl_num,
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const double* a_vector,
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double* const rescale_factor_en,
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const int64_t type_nucl_num,
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double* const asymp_jasa ) {
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if (context == QMCKL_NULL_CONTEXT){
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@ -3193,7 +3244,7 @@ qmckl_exit_code qmckl_compute_jastrow_asymp_jasa (
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for (int i = 0 ; i <= type_nucl_num; ++i) {
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const double kappa_inv = 1.0 / rescale_factor_en[i];
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asymp_jasa[i] = a_vector[0 + aord_num*i] * kappa_inv / (1.0 + a_vector[1 + aord_num*i] * kappa_inv);
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asymp_jasa[i] = a_vector[aord_num*i] * kappa_inv / (1.0 + a_vector[1 + aord_num*i] * kappa_inv);
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double x = kappa_inv;
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for (int p = 1; p < aord_num; ++p){
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@ -3204,17 +3255,19 @@ qmckl_exit_code qmckl_compute_jastrow_asymp_jasa (
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return QMCKL_SUCCESS;
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}
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*/
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_asymp_jasa_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_header(table=qmckl_asymp_jasa_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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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_jastrow_asymp_jasa (
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const qmckl_context context,
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const int64_t aord_num,
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const double* a_vector,
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double* const rescale_factor_en,
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const int64_t type_nucl_num,
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const double* a_vector,
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const double* rescale_factor_en,
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double* const asymp_jasa );
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#+end_src
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@ -3225,7 +3278,6 @@ import numpy as np
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<<jastrow_data>>
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asymp_jasa = a_vector[0] * kappa_inv / (1.0 + a_vector[1]*kappa_inv)
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x = kappa_inv
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for p in range(1,aord_num):
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@ -3240,13 +3292,11 @@ print("asymp_jasa[i] : ", asymp_jasa)
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#+begin_src c :tangle (eval c_test)
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double asymp_jasa[2];
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rc = qmckl_get_jastrow_asymp_jasa(context, asymp_jasa, nucl_num);
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rc = qmckl_get_jastrow_asymp_jasa(context, asymp_jasa, type_nucl_num);
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// calculate asymp_jasb
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printf("%e %e\n", asymp_jasa[0], -0.548554);
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printf("%e %e\n", asymp_jasa[1], -0.548554);
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assert(fabs(-0.548554 - asymp_jasa[0]) < 1.e-12);
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assert(fabs(-0.548554 - asymp_jasa[1]) < 1.e-12);
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#+end_src
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@ -3350,6 +3400,12 @@ qmckl_exit_code qmckl_provide_jastrow_factor_en(qmckl_context context)
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rc = qmckl_provide_en_distance_rescaled(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Provided in finalize_jastrow */
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/*
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rc = qmckl_provide_jastrow_asymp_jasa(context);
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if(rc != QMCKL_SUCCESS) return rc;
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*/
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/* Compute if necessary */
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if (ctx->date > ctx->jastrow.factor_en_date) {
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@ -3390,6 +3446,7 @@ qmckl_exit_code qmckl_provide_jastrow_factor_en(qmckl_context context)
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ctx->jastrow.aord_num,
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ctx->jastrow.a_vector,
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ctx->jastrow.en_distance_rescaled,
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ctx->jastrow.asymp_jasa,
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ctx->jastrow.factor_en);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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@ -3421,13 +3478,14 @@ qmckl_exit_code qmckl_provide_jastrow_factor_en(qmckl_context context)
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| ~aord_num~ | ~int64_t~ | in | Number of coefficients |
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| ~a_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
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| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
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| ~asymp_jasa~ | ~double[type_nucl_num]~ | in | Type of nuclei |
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| ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_factor_en_f( &
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context, walk_num, elec_num, nucl_num, type_nucl_num, &
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type_nucl_vector, aord_num, a_vector, &
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en_distance_rescaled, factor_en) &
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en_distance_rescaled, asymp_jasa, factor_en) &
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result(info)
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use qmckl
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implicit none
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@ -3436,6 +3494,7 @@ integer function qmckl_compute_factor_en_f( &
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integer*8 , intent(in) :: type_nucl_vector(nucl_num)
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double precision , intent(in) :: a_vector(aord_num + 1, type_nucl_num)
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double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
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double precision , intent(in) :: asymp_jasa(type_nucl_num)
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double precision , intent(out) :: factor_en(walk_num)
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integer*8 :: i, a, p, nw
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@ -3468,25 +3527,21 @@ integer function qmckl_compute_factor_en_f( &
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return
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endif
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factor_en = 0.0d0
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do nw =1, walk_num
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factor_en(nw) = 0.0d0
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do a = 1, nucl_num
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do i = 1, elec_num
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x = en_distance_rescaled(i, a, nw)
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power_ser = 0.0d0
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factor_en(nw) = factor_en(nw) + a_vector(1, type_nucl_vector(a)) * x / &
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(1.0d0 + a_vector(2, type_nucl_vector(a)) * x) - asymp_jasa(type_nucl_vector(a))
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do p = 2, aord_num
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x = x * en_distance_rescaled(i, a, nw)
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power_ser = power_ser + a_vector(p + 1, type_nucl_vector(a)) * x
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factor_en(nw) = factor_en(nw) + a_vector(p + 1, type_nucl_vector(a)) * x
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end do
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factor_en(nw) = factor_en(nw) + a_vector(1, type_nucl_vector(a)) * &
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en_distance_rescaled(i, a, nw) / &
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(1.0d0 + a_vector(2, type_nucl_vector(a)) * &
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en_distance_rescaled(i, a, nw)) &
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+ power_ser
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end do
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end do
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end do
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@ -3495,7 +3550,58 @@ end function qmckl_compute_factor_en_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_en_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_factor_en &
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(context, &
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walk_num, &
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elec_num, &
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nucl_num, &
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type_nucl_num, &
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type_nucl_vector, &
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aord_num, &
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a_vector, &
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en_distance_rescaled, &
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asymp_jasa, &
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factor_en) &
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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 :: walk_num
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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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integer (c_int64_t) , intent(in) , value :: type_nucl_num
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integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num)
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integer (c_int64_t) , intent(in) , value :: aord_num
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real (c_double ) , intent(in) :: a_vector(type_nucl_num,aord_num+1)
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real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
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real (c_double ) , intent(in) :: asymp_jasa(type_nucl_num)
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real (c_double ) , intent(out) :: factor_en(walk_num)
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integer(c_int32_t), external :: qmckl_compute_factor_en_f
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info = qmckl_compute_factor_en_f &
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(context, &
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walk_num, &
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elec_num, &
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nucl_num, &
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type_nucl_num, &
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type_nucl_vector, &
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aord_num, &
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a_vector, &
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en_distance_rescaled, &
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asymp_jasa, &
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factor_en)
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end function qmckl_compute_factor_en
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#+end_src
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|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
/*
|
||||
qmckl_exit_code qmckl_compute_factor_en (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
@ -3506,6 +3612,7 @@ qmckl_exit_code qmckl_compute_factor_en (
|
||||
const int64_t aord_num,
|
||||
const double* a_vector,
|
||||
const double* en_distance_rescaled,
|
||||
const double* asymp_jasa,
|
||||
double* const factor_en ) {
|
||||
|
||||
double x, x1, power_ser;
|
||||
@ -3571,17 +3678,20 @@ qmckl_exit_code qmckl_compute_factor_en (
|
||||
power_ser;
|
||||
|
||||
}
|
||||
factor_en[nw] = factor_en[nw] + asymp_jasa[type_nucl_vector[a];
|
||||
}
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
*/
|
||||
#+end_src
|
||||
|
||||
|
||||
# #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
#+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_factor_en (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
@ -3592,6 +3702,7 @@ qmckl_exit_code qmckl_compute_factor_en (
|
||||
const int64_t aord_num,
|
||||
const double* a_vector,
|
||||
const double* en_distance_rescaled,
|
||||
const double* asymp_jasa,
|
||||
double* const factor_en );
|
||||
#+end_src
|
||||
|
||||
@ -3600,6 +3711,7 @@ qmckl_exit_code qmckl_compute_factor_en (
|
||||
import numpy as np
|
||||
|
||||
<<jastrow_data>>
|
||||
<<asymp_jasa>>
|
||||
|
||||
factor_en = 0.0
|
||||
for a in range(0,nucl_num):
|
||||
@ -3611,15 +3723,17 @@ for a in range(0,nucl_num):
|
||||
x = x * en_distance_rescaled[i][a]
|
||||
pow_ser = pow_ser + a_vector[(p-1) + 1][type_nucl_vector[a]-1] * x
|
||||
|
||||
factor_en = factor_en + a_vector[0][type_nucl_vector[a]-1] * en_distance_rescaled[i][a] \
|
||||
/ (1.0 + a_vector[1][type_nucl_vector[a]-1] * en_distance_rescaled[i][a]) \
|
||||
factor_en = factor_en + a_vector[0][type_nucl_vector[a]-1] * x \
|
||||
/ (1.0 + a_vector[1][type_nucl_vector[a]-1] * x) \
|
||||
+ pow_ser
|
||||
factor_en -= asymp_jasa[type_nucl_vector[a]-1]
|
||||
print("factor_en :",factor_en)
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
: factor_en : -5.865822569188727
|
||||
: asymp_jasa[i] : [-0.548554]
|
||||
: factor_en : 5.1052574308112755
|
||||
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
@ -3630,7 +3744,7 @@ double factor_en[walk_num];
|
||||
rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
|
||||
// calculate factor_en
|
||||
assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
|
||||
assert(fabs(5.1052574308112755 - factor_en[0]) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
@ -5893,6 +6007,8 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
|
||||
qmckl_compute_en_distance_rescaled_deriv_e(context,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->jastrow.type_nucl_num,
|
||||
ctx->jastrow.type_nucl_vector,
|
||||
ctx->jastrow.rescale_factor_en,
|
||||
ctx->electron.walker.num,
|
||||
ctx->electron.walker.point.coord.data,
|
||||
@ -5922,6 +6038,8 @@ 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 |
|
||||
| ~type_nucl_num~ | ~int64_t~ | in | Number of nucleus types |
|
||||
| ~type_nucl_vector~ | ~int64_t[type_nucl_num]~ | in | Array of nucleus types |
|
||||
| ~rescale_factor_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 |
|
||||
@ -5930,7 +6048,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
|
||||
rescale_factor_en, walk_num, elec_coord, &
|
||||
type_nucl_num, type_nucl_vector, rescale_factor_en, walk_num, elec_coord, &
|
||||
nucl_coord, en_distance_rescaled_deriv_e) &
|
||||
result(info)
|
||||
use qmckl
|
||||
@ -5938,6 +6056,8 @@ 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
|
||||
integer*8 , intent(in) :: type_nucl_num
|
||||
integer*8 , intent(in) :: type_nucl_vector(type_nucl_num)
|
||||
double precision , intent(in) :: rescale_factor_en(nucl_num)
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
|
||||
@ -5974,7 +6094,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
|
||||
do k=1,walk_num
|
||||
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, 1_8, &
|
||||
elec_coord(1,k,1), elec_num*walk_num, coord, 1_8, &
|
||||
en_distance_rescaled_deriv_e(1,1,i,k), elec_num, rescale_factor_en(i))
|
||||
en_distance_rescaled_deriv_e(1,1,i,k), elec_num, rescale_factor_en(type_nucl_vector(i)))
|
||||
if (info /= QMCKL_SUCCESS) then
|
||||
return
|
||||
endif
|
||||
@ -5989,6 +6109,8 @@ 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 int64_t type_nucl_num,
|
||||
int64_t* const type_nucl_vector,
|
||||
const double* rescale_factor_en,
|
||||
const int64_t walk_num,
|
||||
const double* elec_coord,
|
||||
@ -6004,6 +6126,8 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
|
||||
(context, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
rescale_factor_en, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
@ -6017,6 +6141,8 @@ 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
|
||||
integer (c_int64_t) , intent(in) , value :: type_nucl_num
|
||||
integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num)
|
||||
real (c_double ) , intent(in) :: rescale_factor_en(nucl_num)
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3)
|
||||
@ -6028,6 +6154,8 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
|
||||
(context, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
rescale_factor_en, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
@ -6189,6 +6317,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
|
||||
ctx->electron.walker.num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->jastrow.type_nucl_num,
|
||||
ctx->jastrow.type_nucl_vector,
|
||||
ctx->jastrow.cord_num,
|
||||
ctx->jastrow.rescale_factor_en,
|
||||
ctx->electron.en_distance,
|
||||
@ -6218,6 +6348,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
|
||||
| ~type_nucl_num~ | ~int64_t~ | in | Number of atom types |
|
||||
| ~type_nucl_vector~ | ~int64_t[type_nucl_num]~ | in | Types of atoms |
|
||||
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
|
||||
| ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances |
|
||||
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
|
||||
@ -6225,7 +6357,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_een_rescaled_n_f( &
|
||||
context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_en, &
|
||||
context, walk_num, elec_num, nucl_num, &
|
||||
type_nucl_num, type_nucl_vector, cord_num, rescale_factor_en, &
|
||||
en_distance, een_rescaled_n) &
|
||||
result(info)
|
||||
use qmckl
|
||||
@ -6234,8 +6367,10 @@ integer function qmckl_compute_een_rescaled_n_f( &
|
||||
integer*8 , intent(in) :: walk_num
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: type_nucl_num
|
||||
integer*8 , intent(in) :: type_nucl_vector(type_nucl_num)
|
||||
integer*8 , intent(in) :: cord_num
|
||||
double precision , intent(in) :: rescale_factor_en(nucl_num)
|
||||
double precision , intent(in) :: rescale_factor_en(type_nucl_num)
|
||||
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
|
||||
double precision , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
|
||||
double precision :: x
|
||||
@ -6277,7 +6412,7 @@ integer function qmckl_compute_een_rescaled_n_f( &
|
||||
|
||||
do a = 1, nucl_num
|
||||
do i = 1, elec_num
|
||||
een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(a) * en_distance(i, a, nw))
|
||||
een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(type_nucl_vector(a)) * en_distance(i, a, nw))
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -6288,17 +6423,21 @@ integer function qmckl_compute_een_rescaled_n_f( &
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
end function qmckl_compute_een_rescaled_n_f
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
/*
|
||||
qmckl_exit_code qmckl_compute_een_rescaled_n (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t type_nucl_num,
|
||||
int64_t* const type_nucl_vector,
|
||||
const int64_t cord_num,
|
||||
const double* rescale_factor_en,
|
||||
const double* en_distance,
|
||||
@ -6327,25 +6466,23 @@ qmckl_exit_code qmckl_compute_een_rescaled_n (
|
||||
|
||||
// Prepare table of exponentiated distances raised to appropriate power
|
||||
for (int i = 0; i < (walk_num*(cord_num+1)*nucl_num*elec_num); ++i) {
|
||||
een_rescaled_n[i] = 17.0;
|
||||
een_rescaled_n[i] = 1.0;
|
||||
}
|
||||
|
||||
for (int nw = 0; nw < walk_num; ++nw) {
|
||||
for (int a = 0; a < nucl_num; ++a) {
|
||||
for (int i = 0; i < elec_num; ++i) {
|
||||
// prepare the actual een table
|
||||
//een_rescaled_n(:, :, 0, nw) = 1.0d0
|
||||
een_rescaled_n[i + a * elec_num + 0 + nw * elec_num*nucl_num*(cord_num+1)] = 1.0;
|
||||
//een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(a) * en_distance(i, a, nw))
|
||||
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = exp(-rescale_factor_en[a] * \
|
||||
en_distance[i + a*elec_num + nw*elec_num*nucl_num]);
|
||||
een_rescaled_n[i + a*elec_num + nw * elec_num*nucl_num*(cord_num+1)] = 1.0;
|
||||
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] =
|
||||
exp(-rescale_factor_en[type_nucl_vector[a]] * en_distance[i + a*elec_num + nw*elec_num*nucl_num]);
|
||||
}
|
||||
}
|
||||
|
||||
for (int l = 2; l < (cord_num+1); ++l){
|
||||
for (int a = 0; a < nucl_num; ++a) {
|
||||
for (int i = 0; i < elec_num; ++i) {
|
||||
een_rescaled_n[i + a*elec_num + l*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = een_rescaled_n[i + a*elec_num + (l-1)*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] *\
|
||||
een_rescaled_n[i + a*elec_num + l*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] =
|
||||
een_rescaled_n[i + a*elec_num + (l-1)*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] *
|
||||
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)];
|
||||
}
|
||||
}
|
||||
@ -6355,6 +6492,54 @@ qmckl_exit_code qmckl_compute_een_rescaled_n (
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
*/
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_n_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_een_rescaled_n &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
cord_num, &
|
||||
rescale_factor_en, &
|
||||
en_distance, &
|
||||
een_rescaled_n) &
|
||||
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 :: walk_num
|
||||
integer (c_int64_t) , intent(in) , value :: elec_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: type_nucl_num
|
||||
integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num)
|
||||
integer (c_int64_t) , intent(in) , value :: cord_num
|
||||
real (c_double ) , intent(in) :: rescale_factor_en(nucl_num)
|
||||
real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
|
||||
real (c_double ) , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_een_rescaled_n_f
|
||||
info = qmckl_compute_een_rescaled_n_f &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
cord_num, &
|
||||
rescale_factor_en, &
|
||||
en_distance, &
|
||||
een_rescaled_n)
|
||||
|
||||
end function qmckl_compute_een_rescaled_n
|
||||
#+end_src
|
||||
|
||||
# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
@ -6365,6 +6550,8 @@ qmckl_exit_code qmckl_compute_een_rescaled_n (
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t type_nucl_num,
|
||||
int64_t* const type_nucl_vector,
|
||||
const int64_t cord_num,
|
||||
const double* rescale_factor_en,
|
||||
const double* en_distance,
|
||||
@ -6538,6 +6725,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
|
||||
ctx->electron.walker.num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->jastrow.type_nucl_num,
|
||||
ctx->jastrow.type_nucl_vector,
|
||||
ctx->jastrow.cord_num,
|
||||
ctx->jastrow.rescale_factor_en,
|
||||
ctx->electron.walker.point.coord.data,
|
||||
@ -6570,6 +6759,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
|
||||
| ~type_nucl_num~ | ~int64_t~ | in | Number of atom types |
|
||||
| ~type_nucl_vector~ | ~int64_t[type_nucl_num]~ | in | Types of atoms |
|
||||
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
|
||||
| ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances |
|
||||
| ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
|
||||
@ -6580,7 +6771,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
|
||||
context, walk_num, elec_num, nucl_num, &
|
||||
context, walk_num, elec_num, nucl_num, type_nucl_num, type_nucl_vector, &
|
||||
cord_num, rescale_factor_en, &
|
||||
coord_ee, coord_en, en_distance, een_rescaled_n, een_rescaled_n_deriv_e) &
|
||||
result(info)
|
||||
@ -6590,8 +6781,10 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
|
||||
integer*8 , intent(in) :: walk_num
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: type_nucl_num
|
||||
integer*8 , intent(in) :: type_nucl_vector(type_nucl_num)
|
||||
integer*8 , intent(in) :: cord_num
|
||||
double precision , intent(in) :: rescale_factor_en(nucl_num)
|
||||
double precision , intent(in) :: rescale_factor_en(type_nucl_num)
|
||||
double precision , intent(in) :: coord_ee(elec_num,3,walk_num)
|
||||
double precision , intent(in) :: coord_en(nucl_num,3)
|
||||
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
|
||||
@ -6647,7 +6840,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
|
||||
|
||||
do l = 0, cord_num
|
||||
do a = 1, nucl_num
|
||||
kappa_l = - dble(l) * rescale_factor_en(a)
|
||||
kappa_l = - dble(l) * rescale_factor_en(type_nucl_vector(a))
|
||||
do i = 1, elec_num
|
||||
een_rescaled_n_deriv_e(i, 1, a, l, nw) = kappa_l * elnuc_dist_deriv_e(1, i, a)
|
||||
een_rescaled_n_deriv_e(i, 2, a, l, nw) = kappa_l * elnuc_dist_deriv_e(2, i, a)
|
||||
@ -6683,6 +6876,8 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t type_nucl_num,
|
||||
int64_t* const type_nucl_vector,
|
||||
const int64_t cord_num,
|
||||
const double* rescale_factor_en,
|
||||
const double* coord_ee,
|
||||
@ -6701,6 +6896,8 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
cord_num, &
|
||||
rescale_factor_en, &
|
||||
coord_ee, &
|
||||
@ -6717,6 +6914,8 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
integer (c_int64_t) , intent(in) , value :: elec_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: type_nucl_num
|
||||
integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num)
|
||||
integer (c_int64_t) , intent(in) , value :: cord_num
|
||||
real (c_double ) , intent(in) :: rescale_factor_en(nucl_num)
|
||||
real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num)
|
||||
@ -6731,6 +6930,8 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
cord_num, &
|
||||
rescale_factor_en, &
|
||||
coord_ee, &
|
||||
|
||||
Loading…
Reference in New Issue
Block a user