mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 12:23:56 +01:00
Added spin-independent Jastrow
This commit is contained in:
parent
ad378103a5
commit
89a4a57c32
@ -86,6 +86,7 @@
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#include "config.h"
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#endif
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#include <stdbool.h>
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#include <stdio.h>
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#include "n2.h"
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#include "qmckl_jastrow_champ_private_func.h"
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@ -135,7 +136,7 @@ int main() {
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#+NAME: qmckl_jastrow_args
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| Variable | Type | Description |
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|---------------------------+---------------------------------------+-------------------------------------------------------------------|
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|---------------------+---------------------------------------+-------------------------------------------------------------------|
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| ~uninitialized~ | ~int32_t~ | Keeps bits set for uninitialized data |
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| ~rescale_factor_ee~ | ~double~ | The distance scaling factor |
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| ~rescale_factor_en~ | ~double[type_nucl_num]~ | The distance scaling factor |
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@ -147,6 +148,8 @@ int main() {
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| ~a_vector~ | ~double[aord_num + 1][type_nucl_num]~ | a polynomial coefficients |
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| ~b_vector~ | ~double[bord_num + 1]~ | b polynomial coefficients |
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| ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | c polynomial coefficients |
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| ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | c polynomial coefficients |
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| ~spin_independent~ | ~bool~ | If true, use same parameters for parallel and anti-parallel pairs |
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Computed data:
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@ -368,6 +371,7 @@ typedef struct qmckl_jastrow_champ_struct{
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uint64_t gl_date;
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double rescale_factor_ee;
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int32_t uninitialized;
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bool spin_independent;
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bool provided;
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} qmckl_jastrow_champ_struct;
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@ -394,17 +398,15 @@ qmckl_exit_code qmckl_init_jastrow_champ(qmckl_context context) {
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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ctx->jastrow_champ.uninitialized = (1 << 10) - 1;
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ctx->jastrow_champ.uninitialized = (1 << 11) - 1;
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/* Default values */
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ctx->jastrow_champ.aord_num = -1;
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ctx->jastrow_champ.bord_num = -1;
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ctx->jastrow_champ.dim_c_vector = -1;
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ctx->jastrow_champ.cord_num = -1;
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ctx->jastrow_champ.dim_c_vector = -1;
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ctx->jastrow_champ.type_nucl_num = -1;
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ctx->jastrow_champ.spin_independent = false;
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return QMCKL_SUCCESS;
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}
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@ -426,12 +428,13 @@ qmckl_exit_code qmckl_set_jastrow_champ_type_nucl_vector (qmckl_context contex
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qmckl_exit_code qmckl_set_jastrow_champ_a_vector (qmckl_context context, const double * a_vector, const int64_t size_max);
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qmckl_exit_code qmckl_set_jastrow_champ_b_vector (qmckl_context context, const double * b_vector, const int64_t size_max);
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qmckl_exit_code qmckl_set_jastrow_champ_c_vector (qmckl_context context, const double * c_vector, const int64_t size_max);
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qmckl_exit_code qmckl_set_jastrow_champ_spin_independent (qmckl_context context, const bool spin_independent);
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#+end_src
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#+NAME:pre2
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#+begin_src c :exports none
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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return QMCKL_INVALID_CONTEXT;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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@ -463,7 +466,7 @@ qmckl_set_jastrow_champ_aord_num(qmckl_context context, const int64_t aord_num)
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int32_t mask = 1 << 0;
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<<pre2>>
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<<pre2>>
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if (aord_num < 0) {
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return qmckl_failwith( context,
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@ -476,7 +479,7 @@ qmckl_set_jastrow_champ_aord_num(qmckl_context context, const int64_t aord_num)
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ctx->jastrow_champ.uninitialized |= (1 << 5);
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<<post2>>
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}
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}
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qmckl_exit_code
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qmckl_set_jastrow_champ_bord_num(qmckl_context context, const int64_t bord_num)
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@ -484,7 +487,7 @@ qmckl_set_jastrow_champ_bord_num(qmckl_context context, const int64_t bord_num)
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int32_t mask = 1 << 1;
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<<pre2>>
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<<pre2>>
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if (bord_num < 0) {
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return qmckl_failwith( context,
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@ -497,7 +500,7 @@ qmckl_set_jastrow_champ_bord_num(qmckl_context context, const int64_t bord_num)
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ctx->jastrow_champ.uninitialized |= (1 << 6);
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<<post2>>
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}
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}
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qmckl_exit_code
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qmckl_set_jastrow_champ_cord_num(qmckl_context context, const int64_t cord_num)
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@ -505,7 +508,7 @@ qmckl_set_jastrow_champ_cord_num(qmckl_context context, const int64_t cord_num)
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int32_t mask = 1 << 2;
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<<pre2>>
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<<pre2>>
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if (cord_num < 0) {
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return qmckl_failwith( context,
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@ -529,7 +532,7 @@ qmckl_set_jastrow_champ_cord_num(qmckl_context context, const int64_t cord_num)
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}
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<<post2>>
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}
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}
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qmckl_exit_code
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@ -537,7 +540,7 @@ qmckl_set_jastrow_champ_type_nucl_num(qmckl_context context, const int64_t type_
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{
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int32_t mask = 1 << 3;
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<<pre2>>
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<<pre2>>
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if (type_nucl_num <= 0) {
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return qmckl_failwith( context,
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@ -549,7 +552,7 @@ qmckl_set_jastrow_champ_type_nucl_num(qmckl_context context, const int64_t type_
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ctx->jastrow_champ.type_nucl_num = type_nucl_num;
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<<post2>>
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}
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}
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qmckl_exit_code
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@ -560,7 +563,7 @@ qmckl_set_jastrow_champ_type_nucl_vector(qmckl_context context,
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int32_t mask = 1 << 4;
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<<pre2>>
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<<pre2>>
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int64_t type_nucl_num = ctx->jastrow_champ.type_nucl_num;
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@ -616,7 +619,7 @@ qmckl_set_jastrow_champ_type_nucl_vector(qmckl_context context,
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ctx->jastrow_champ.type_nucl_vector = new_array;
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<<post2>>
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}
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}
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qmckl_exit_code
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@ -626,7 +629,7 @@ qmckl_set_jastrow_champ_a_vector(qmckl_context context,
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{
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int32_t mask = 1 << 5;
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<<pre2>>
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<<pre2>>
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int64_t aord_num = ctx->jastrow_champ.aord_num;
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if (aord_num < 0) {
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@ -685,7 +688,7 @@ qmckl_set_jastrow_champ_a_vector(qmckl_context context,
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ctx->jastrow_champ.a_vector = new_array;
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<<post2>>
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}
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}
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qmckl_exit_code
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@ -695,7 +698,7 @@ qmckl_set_jastrow_champ_b_vector(qmckl_context context,
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{
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int32_t mask = 1 << 6;
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<<pre2>>
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<<pre2>>
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int64_t bord_num = ctx->jastrow_champ.bord_num;
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if (bord_num < 0) {
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@ -745,7 +748,7 @@ qmckl_set_jastrow_champ_b_vector(qmckl_context context,
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ctx->jastrow_champ.b_vector = new_array;
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<<post2>>
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}
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}
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qmckl_exit_code
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@ -755,7 +758,7 @@ qmckl_set_jastrow_champ_c_vector(qmckl_context context,
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{
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int32_t mask = 1 << 7;
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<<pre2>>
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<<pre2>>
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int64_t type_nucl_num = ctx->jastrow_champ.type_nucl_num;
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if (type_nucl_num <= 0) {
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@ -816,7 +819,7 @@ qmckl_set_jastrow_champ_c_vector(qmckl_context context,
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ctx->jastrow_champ.c_vector = new_array;
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<<post2>>
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}
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}
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qmckl_exit_code
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qmckl_set_jastrow_champ_rescale_factor_ee(qmckl_context context,
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@ -836,7 +839,7 @@ qmckl_set_jastrow_champ_rescale_factor_ee(qmckl_context context,
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ctx->jastrow_champ.rescale_factor_ee = rescale_factor_ee;
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<<post2>>
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}
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}
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qmckl_exit_code
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@ -894,6 +897,20 @@ qmckl_set_jastrow_champ_rescale_factor_en(qmckl_context context,
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<<post2>>
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}
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qmckl_exit_code
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qmckl_set_jastrow_champ_spin_independent(qmckl_context context, const bool spin_independent)
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{
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int32_t mask = 1 << 10;
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<<pre2>>
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ctx->jastrow_champ.spin_independent = spin_independent;
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<<post2>>
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}
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#+end_src
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When the required information is completely entered, other data structures are
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@ -908,7 +925,10 @@ qmckl_exit_code qmckl_finalize_jastrow_champ(qmckl_context context);
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qmckl_exit_code qmckl_finalize_jastrow_champ(qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_finalize_jastrow_champ",
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NULL);
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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@ -950,7 +970,7 @@ qmckl_exit_code qmckl_finalize_jastrow_champ(qmckl_context context) {
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**** Fortran interface
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#+begin_src f90 :tangle (eval fh_func) :comments org
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interface
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interface
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integer(qmckl_exit_code) function qmckl_set_jastrow_champ_rescale_factor_ee (context, &
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kappa_ee) bind(C)
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use, intrinsic :: iso_c_binding
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@ -1046,7 +1066,16 @@ interface
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real(c_double), intent(in) :: c_vector(size_max)
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end function qmckl_set_jastrow_champ_c_vector
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end interface
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integer(qmckl_exit_code) function qmckl_set_jastrow_champ_spin_independent(context, &
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spin_independent) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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logical(c_bool), intent(in), value :: spin_independent
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end function qmckl_set_jastrow_champ_spin_independent
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end interface
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#+end_src
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** Access functions
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@ -1063,6 +1092,7 @@ qmckl_exit_code qmckl_get_jastrow_champ_c_vector (qmckl_context contex
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qmckl_exit_code qmckl_get_jastrow_champ_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_ee);
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qmckl_exit_code qmckl_get_jastrow_champ_rescale_factor_en (const qmckl_context context, double* const rescale_factor_en, const int64_t size_max);
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qmckl_exit_code qmckl_get_jastrow_champ_dim_c_vector (qmckl_context context, int64_t* const dim_c_vector);
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qmckl_exit_code qmckl_get_jastrow_champ_spin_independent (qmckl_context context, bool* const spin_independent);
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#+end_src
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@ -1095,7 +1125,10 @@ bool qmckl_jastrow_champ_provided(const qmckl_context context) {
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qmckl_exit_code qmckl_get_jastrow_champ_aord_num (const qmckl_context context, int64_t* const aord_num) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_champ_aord_num",
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NULL);
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}
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if (aord_num == NULL) {
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@ -1122,7 +1155,10 @@ qmckl_exit_code qmckl_get_jastrow_champ_aord_num (const qmckl_context context, i
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qmckl_exit_code qmckl_get_jastrow_champ_bord_num (const qmckl_context context, int64_t* const bord_num) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_champ_bord_num",
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NULL);
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}
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if (bord_num == NULL) {
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@ -1149,7 +1185,10 @@ qmckl_exit_code qmckl_get_jastrow_champ_bord_num (const qmckl_context context, i
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qmckl_exit_code qmckl_get_jastrow_champ_cord_num (const qmckl_context context, int64_t* const cord_num) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_champ_cord_num",
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NULL);
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}
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if (cord_num == NULL) {
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@ -1176,7 +1215,10 @@ qmckl_exit_code qmckl_get_jastrow_champ_cord_num (const qmckl_context context, i
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qmckl_exit_code qmckl_get_jastrow_champ_type_nucl_num (const qmckl_context context, int64_t* const type_nucl_num) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_champ_type_nucl_num",
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NULL);
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}
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if (type_nucl_num == NULL) {
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@ -1207,7 +1249,10 @@ qmckl_get_jastrow_champ_type_nucl_vector (const qmckl_context context,
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_champ_type_nucl_vector",
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NULL);
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}
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if (type_nucl_vector == NULL) {
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@ -1244,7 +1289,10 @@ qmckl_get_jastrow_champ_a_vector (const qmckl_context context,
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const int64_t size_max) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_champ_a_vector",
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NULL);
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}
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if (a_vector == NULL) {
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@ -1281,7 +1329,10 @@ qmckl_get_jastrow_champ_b_vector (const qmckl_context context,
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const int64_t size_max) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_champ_b_vector",
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NULL);
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}
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if (b_vector == NULL) {
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@ -1318,7 +1369,10 @@ qmckl_get_jastrow_champ_c_vector (const qmckl_context context,
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const int64_t size_max) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_champ_c_vector",
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NULL);
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}
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if (c_vector == NULL) {
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@ -1359,7 +1413,10 @@ qmckl_get_jastrow_champ_rescale_factor_ee (const qmckl_context context,
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double* const rescale_factor_ee) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_champ_rescale_factor_ee",
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NULL);
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}
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if (rescale_factor_ee == NULL) {
|
||||
@ -1389,7 +1446,10 @@ qmckl_get_jastrow_champ_rescale_factor_en (const qmckl_context context,
|
||||
double* const rescale_factor_en,
|
||||
const int64_t size_max) {
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
"qmckl_get_jastrow_champ_rescale_factor_en",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (rescale_factor_en == NULL) {
|
||||
@ -1426,7 +1486,10 @@ qmckl_get_jastrow_champ_rescale_factor_en (const qmckl_context context,
|
||||
qmckl_exit_code qmckl_get_jastrow_champ_dim_c_vector(qmckl_context context, int64_t* const dim_c_vector)
|
||||
{
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
"qmckl_get_jastrow_champ_dim_c_vector",
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
@ -1434,6 +1497,35 @@ qmckl_exit_code qmckl_get_jastrow_champ_dim_c_vector(qmckl_context context, int6
|
||||
|
||||
,*dim_c_vector = ctx->jastrow_champ.dim_c_vector;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_get_jastrow_champ_spin_independent(const qmckl_context context, bool* const spin_independent) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
"qmckl_get_jastrow_champ_spin_independent",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (spin_independent == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_get_jastrow_champ_spin_independent",
|
||||
"spin_independent is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 10;
|
||||
|
||||
if ( (ctx->jastrow_champ.uninitialized & mask) != 0) {
|
||||
return QMCKL_NOT_PROVIDED;
|
||||
}
|
||||
|
||||
,*spin_independent = ctx->jastrow_champ.spin_independent ;
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
|
||||
@ -1442,7 +1534,7 @@ qmckl_exit_code qmckl_get_jastrow_champ_dim_c_vector(qmckl_context context, int6
|
||||
**** Fortran interface
|
||||
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org
|
||||
interface
|
||||
interface
|
||||
integer(qmckl_exit_code) function qmckl_get_jastrow_champ_rescale_factor_ee (context, &
|
||||
kappa_ee) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -1538,7 +1630,16 @@ interface
|
||||
real(c_double), intent(out) :: c_vector(size_max)
|
||||
end function qmckl_get_jastrow_champ_c_vector
|
||||
|
||||
end interface
|
||||
integer(qmckl_exit_code) function qmckl_get_jastrow_champ_spin_independent(context, &
|
||||
spin_independent) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
integer (qmckl_context) , intent(in) , value :: context
|
||||
logical(c_bool), intent(out) :: spin_independent
|
||||
end function qmckl_get_jastrow_champ_spin_independent
|
||||
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
** Test
|
||||
@ -1660,10 +1761,12 @@ assert(qmckl_nucleus_provided(context));
|
||||
** Electron-electron component
|
||||
*** Asymptotic component
|
||||
|
||||
Calculate the asymptotic component ~asymp_jasb~ to be substracted from the
|
||||
Calculate the asymptotic component ~asymp_jasb~ to be subtracted from the
|
||||
electron-electron jastrow factor \(J_{\text{ee}}\). Two values are
|
||||
computed. The first one is for parallel spin pairs, and the
|
||||
second one for antiparallel spin pairs.
|
||||
If the ~spin_independent~ variable is set to ~true~, then
|
||||
$\delta^{\uparrow \downarrow}$ is always equal to one.
|
||||
|
||||
\[
|
||||
J_{\text{ee}}^{\infty} = \frac{\frac{1}{2}(1+\delta^{\uparrow \downarrow})\,b_1 \kappa_\text{ee}^{-1}}{1 + b_2\,
|
||||
@ -1766,6 +1869,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
|
||||
ctx->jastrow_champ.bord_num,
|
||||
ctx->jastrow_champ.b_vector,
|
||||
ctx->jastrow_champ.rescale_factor_ee,
|
||||
ctx->jastrow_champ.spin_independent,
|
||||
ctx->jastrow_champ.asymp_jasb);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
@ -1787,16 +1891,17 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
|
||||
|
||||
#+NAME: qmckl_asymp_jasb_args
|
||||
| Variable | Type | In/Out | Description |
|
||||
|---------------------+----------------------+--------+-------------------------|
|
||||
|---------------------+----------------------+--------+---------------------------------------------------------------|
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~bord_num~ | ~int64_t~ | in | Order of the polynomial |
|
||||
| ~b_vector~ | ~double[bord_num+1]~ | in | Values of b |
|
||||
| ~rescale_factor_ee~ | ~double~ | in | Electron coordinates |
|
||||
| ~spin_independent~ | ~bool~ | in | If true, same parameters for parallel and anti-parallel pairs |
|
||||
| ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, &
|
||||
bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
|
||||
bord_num, b_vector, rescale_factor_ee, spin_independent, asymp_jasb) &
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
|
||||
@ -1807,6 +1912,7 @@ function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, &
|
||||
integer (c_int64_t) , intent(in) , value :: bord_num
|
||||
real (c_double ) , intent(in) :: b_vector(bord_num+1)
|
||||
real (c_double ) , intent(in) , value :: rescale_factor_ee
|
||||
logical (c_bool ) , intent(in) , value :: spin_independent
|
||||
real (c_double ) , intent(out) :: asymp_jasb(2)
|
||||
integer(qmckl_exit_code) :: info
|
||||
|
||||
@ -1827,7 +1933,11 @@ function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, &
|
||||
endif
|
||||
|
||||
asym_one = b_vector(1) * kappa_inv / (1.0d0 + b_vector(2) * kappa_inv)
|
||||
if (spin_independent) then
|
||||
asymp_jasb(:) = (/asym_one, asym_one/)
|
||||
else
|
||||
asymp_jasb(:) = (/0.5d0*asym_one, asym_one/)
|
||||
end if
|
||||
|
||||
x = kappa_inv
|
||||
do p = 2, bord_num
|
||||
@ -1845,7 +1955,8 @@ qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb_doc (const qmckl_context
|
||||
const int64_t bord_num,
|
||||
const double* b_vector,
|
||||
const double rescale_factor_ee,
|
||||
double* const asymp_jasb );
|
||||
const bool spin_independent,
|
||||
double* const asymp_jasb);
|
||||
#+end_src
|
||||
|
||||
|
||||
@ -1854,6 +1965,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb_hpc (const qmckl_context
|
||||
const int64_t bord_num,
|
||||
const double* b_vector,
|
||||
const double rescale_factor_ee,
|
||||
const bool spin_independent,
|
||||
double* const asymp_jasb );
|
||||
#+end_src
|
||||
|
||||
@ -1863,6 +1975,7 @@ qmckl_compute_jastrow_champ_asymp_jasb_hpc (const qmckl_context context,
|
||||
const int64_t bord_num,
|
||||
const double* b_vector,
|
||||
const double rescale_factor_ee,
|
||||
const bool spin_independent,
|
||||
double* const asymp_jasb )
|
||||
{
|
||||
|
||||
@ -1884,7 +1997,7 @@ qmckl_compute_jastrow_champ_asymp_jasb_hpc (const qmckl_context context,
|
||||
f += b_vector[k]*x;
|
||||
}
|
||||
|
||||
asymp_jasb[0] = 0.5 * asym_one + f;
|
||||
asymp_jasb[0] = spin_independent ? asym_one + f : 0.5 * asym_one + f;
|
||||
asymp_jasb[1] = asym_one + f;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
@ -1897,15 +2010,16 @@ qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb (const qmckl_context cont
|
||||
const int64_t bord_num,
|
||||
const double* b_vector,
|
||||
const double rescale_factor_ee,
|
||||
const bool spin_independent,
|
||||
double* const asymp_jasb );
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb (
|
||||
const qmckl_context context,
|
||||
qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb (const qmckl_context context,
|
||||
const int64_t bord_num,
|
||||
const double* b_vector,
|
||||
const double rescale_factor_ee,
|
||||
const bool spin_independent,
|
||||
double* const asymp_jasb )
|
||||
{
|
||||
#ifdef HAVE_HPC
|
||||
@ -1913,7 +2027,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb (
|
||||
#else
|
||||
return qmckl_compute_jastrow_champ_asymp_jasb_doc
|
||||
#endif
|
||||
(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb);
|
||||
(context, bord_num, b_vector, rescale_factor_ee, spin_independent, asymp_jasb);
|
||||
}
|
||||
#+end_src
|
||||
**** Test
|
||||
@ -1958,6 +2072,10 @@ int64_t dim_c_vector=0;
|
||||
assert(!qmckl_jastrow_champ_provided(context));
|
||||
|
||||
/* Set the data */
|
||||
rc = qmckl_check(context,
|
||||
qmckl_set_jastrow_champ_spin_independent(context, false)
|
||||
);
|
||||
|
||||
rc = qmckl_check(context,
|
||||
qmckl_set_jastrow_champ_aord_num(context, aord_num)
|
||||
);
|
||||
@ -2023,7 +2141,9 @@ for (int i=0 ; i<type_nucl_num ; ++i) {
|
||||
assert(qmckl_jastrow_champ_provided(context));
|
||||
|
||||
double asymp_jasb[2];
|
||||
rc = qmckl_get_jastrow_champ_asymp_jasb(context, asymp_jasb,2);
|
||||
rc = qmckl_check(context,
|
||||
qmckl_get_jastrow_champ_asymp_jasb(context, asymp_jasb,2)
|
||||
);
|
||||
|
||||
// calculate asymp_jasb
|
||||
assert(fabs(asymp_jasb[0]-0.7115733522582638) < 1.e-12);
|
||||
@ -2035,6 +2155,8 @@ assert(fabs(asymp_jasb[1]-1.043287918508297 ) < 1.e-12);
|
||||
|
||||
Calculate the electron-electron jastrow component ~factor_ee~ using the ~asymp_jasb~
|
||||
component and the electron-electron rescaled distances ~ee_distance_rescaled~.
|
||||
If the ~spin_independent~ variable is set to ~true~, then
|
||||
$\delta^{\uparrow \downarrow}$ is always equal to one.
|
||||
|
||||
\[
|
||||
f_\text{ee} = \sum_{i,j<i} \left[
|
||||
@ -2185,6 +2307,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context)
|
||||
ctx->jastrow_champ.b_vector,
|
||||
ctx->jastrow_champ.ee_distance_rescaled,
|
||||
ctx->jastrow_champ.asymp_jasb,
|
||||
ctx->jastrow_champ.spin_independent,
|
||||
ctx->jastrow_champ.factor_ee);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
@ -2221,8 +2344,8 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context)
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
function qmckl_compute_jastrow_champ_factor_ee_doc(context, &
|
||||
walk_num, elec_num, up_num, bord_num, &
|
||||
b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
|
||||
walk_num, elec_num, up_num, bord_num, b_vector, &
|
||||
ee_distance_rescaled, asymp_jasb, spin_independent, factor_ee) &
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
|
||||
@ -2237,6 +2360,7 @@ function qmckl_compute_jastrow_champ_factor_ee_doc(context, &
|
||||
real (c_double ) , intent(in) :: b_vector(bord_num+1)
|
||||
real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
|
||||
real (c_double ) , intent(in) :: asymp_jasb(2)
|
||||
logical (c_bool ) , intent(in), value :: spin_independent
|
||||
real (c_double ) , intent(out) :: factor_ee(walk_num)
|
||||
integer(qmckl_exit_code) :: info
|
||||
|
||||
@ -2266,17 +2390,22 @@ function qmckl_compute_jastrow_champ_factor_ee_doc(context, &
|
||||
endif
|
||||
|
||||
|
||||
|
||||
do nw =1, walk_num
|
||||
|
||||
factor_ee(nw) = 0.0d0
|
||||
do j=1,elec_num
|
||||
do i=1,j-1
|
||||
x = ee_distance_rescaled(i,j,nw)
|
||||
if (spin_independent) then
|
||||
factor_ee(nw) = factor_ee(nw) + b_vector(1) * x / (1.d0 + b_vector(2) * x) - asymp_jasb(2)
|
||||
else
|
||||
if ( (j <= up_num).or.(i > up_num) ) then
|
||||
factor_ee(nw) = factor_ee(nw) + 0.5d0 * b_vector(1) * x / (1.d0 + b_vector(2) * x) - asymp_jasb(1)
|
||||
else
|
||||
factor_ee(nw) = factor_ee(nw) + b_vector(1) * x / (1.d0 + b_vector(2) * x) - asymp_jasb(2)
|
||||
endif
|
||||
endif
|
||||
|
||||
xk = x
|
||||
do k=2,bord_num
|
||||
@ -2292,8 +2421,8 @@ end function qmckl_compute_jastrow_champ_factor_ee_doc
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_doc (
|
||||
const qmckl_context context,
|
||||
qmckl_exit_code
|
||||
qmckl_compute_jastrow_champ_factor_ee_doc (const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
@ -2301,12 +2430,13 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_doc (
|
||||
const double* b_vector,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* asymp_jasb,
|
||||
const bool spin_independent,
|
||||
double* const factor_ee );
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
|
||||
const qmckl_context context,
|
||||
qmckl_exit_code
|
||||
qmckl_compute_jastrow_champ_factor_ee_hpc (const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
@ -2314,12 +2444,13 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
|
||||
const double* b_vector,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* asymp_jasb,
|
||||
const bool spin_independent,
|
||||
double* const factor_ee );
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
|
||||
const qmckl_context context,
|
||||
qmckl_exit_code
|
||||
qmckl_compute_jastrow_champ_factor_ee_hpc (const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
@ -2327,7 +2458,9 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
|
||||
const double* b_vector,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* asymp_jasb,
|
||||
double* const factor_ee ) {
|
||||
const bool spin_independent,
|
||||
double* const factor_ee )
|
||||
{
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
@ -2352,6 +2485,18 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
|
||||
factor_ee[nw] = 0.;
|
||||
|
||||
size_t ishift = nw * elec_num * elec_num;
|
||||
|
||||
if (spin_independent) {
|
||||
|
||||
for (int j = 0; j < elec_num; ++j ) {
|
||||
const double* xj = &(ee_distance_rescaled[j * elec_num + ishift]);
|
||||
for (int i = 0; i < j ; ++i) {
|
||||
factor_ee[nw] += b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]);
|
||||
}
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
for (int j = 0; j < up_num; ++j ) {
|
||||
const double* xj = &(ee_distance_rescaled[j * elec_num + ishift]);
|
||||
for (int i = 0; i < j ; ++i) {
|
||||
@ -2369,6 +2514,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
|
||||
}
|
||||
|
||||
}
|
||||
}
|
||||
|
||||
factor_ee[nw] -= fshift;
|
||||
|
||||
@ -2393,8 +2539,8 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
|
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# #+CALL: generate_c_header(table=qmckl_factor_ee_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
|
||||
qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee (
|
||||
const qmckl_context context,
|
||||
qmckl_exit_code
|
||||
qmckl_compute_jastrow_champ_factor_ee (const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
@ -2402,6 +2548,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee (
|
||||
const double* b_vector,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* asymp_jasb,
|
||||
const bool spin_independent,
|
||||
double* const factor_ee );
|
||||
#+end_src
|
||||
|
||||
@ -2415,6 +2562,7 @@ qmckl_compute_jastrow_champ_factor_ee (const qmckl_context context,
|
||||
const double* b_vector,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* asymp_jasb,
|
||||
const bool spin_independent,
|
||||
double* const factor_ee )
|
||||
{
|
||||
|
||||
@ -2424,7 +2572,7 @@ qmckl_compute_jastrow_champ_factor_ee (const qmckl_context context,
|
||||
return qmckl_compute_jastrow_champ_factor_ee_doc
|
||||
#endif
|
||||
(context, walk_num, elec_num, up_num, bord_num, b_vector,
|
||||
ee_distance_rescaled, asymp_jasb, factor_ee);
|
||||
ee_distance_rescaled, asymp_jasb, spin_independent, factor_ee);
|
||||
}
|
||||
#+end_src
|
||||
**** Test
|
||||
@ -3686,7 +3834,7 @@ rc = qmckl_get_jastrow_champ_ee_distance_rescaled_gl(context, ee_distance_rescal
|
||||
** Electron-nucleus component
|
||||
*** Asymptotic component for
|
||||
|
||||
Calculate the asymptotic component ~asymp_jasa~ to be substracted from the final
|
||||
Calculate the asymptotic component ~asymp_jasa~ to be subtracted from the final
|
||||
electron-nucleus jastrow factor \(J_{\text{eN}}\). The asymptotic component is calculated
|
||||
via the ~a_vector~ and the electron-nucleus rescale factors ~rescale_factor_en~.
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user