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#+TITLE: Jastrow Factor
#+SETUPFILE: ../tools/theme.setup
#+INCLUDE: ../tools/lib.org
* Introduction
The Jastrow factor depends on the electronic ($\mathbf{r}$) and
nuclear ($\mathbf{R}$) coordinates. Its defined as $\exp(J(\mathbf{r},\mathbf{R}))$, where
\[
J(\mathbf{r},\mathbf{R}) = J_{\text{eN}}(\mathbf{r},\mathbf{R}) + J_{\text{ee}}(\mathbf{r}) + J_{\text{eeN}}(\mathbf{r},\mathbf{R})
\]
In the following, we use the notations $r_{ij} = |\mathbf{r}_i - \mathbf{r}_j|$ and
$R_{i\alpha} = |\mathbf{r}_i - \mathbf{R}_\alpha|$.
$J_{\text{eN}}$ contains electron-nucleus terms:
\[
J_{\text{eN}}(\mathbf{r},\mathbf{R}) =
\sum_{\alpha=1}^{N_\text{nucl}} \sum_{i=1}^{N_\text{elec}}
\frac{a_{1\,\alpha}\, f_\alpha(R_{i\alpha})}{1+a_{2\,\alpha}\, f_\alpha(R_{i\alpha})} +
\sum_{p=2}^{N_\text{ord}^a} a_{p+1\,\alpha}\, [f_\alpha(R_{i\alpha})]^p - J_{\text{eN}}^{\infty \alpha}
\]
$J_{\text{ee}}$ contains electron-electron terms:
\[
J_{\text{ee}}(\mathbf{r}) =
\sum_{i=1}^{N_\text{elec}} \sum_{j=1}^{i-1}
\frac{\frac{1}{2}(1+\delta^{\uparrow\downarrow}_{ij}) b_1\, f_{\text{ee}}(r_{ij})}{1+b_2\, f_{\text{ee}}(r_{ij})} +
\sum_{p=2}^{N_\text{ord}^b} b_{p+1}\, [f_{\text{ee}}(r_{ij})]^p - J_{ee}^\infty
\]
and $J_{\text{eeN}}$ contains electron-electron-Nucleus terms:
\[
J_{\text{eeN}}(\mathbf{r},\mathbf{R}) =
\sum_{\alpha=1}^{N_{\text{nucl}}}
\sum_{i=1}^{N_{\text{elec}}}
\sum_{j=1}^{i-1}
\sum_{p=2}^{N_{\text{ord}}}
\sum_{k=0}^{p-1}
\sum_{l=0}^{p-k-2\delta_{k,0}}
c_{lkp\alpha} \left[ g_\text{ee}({r}_{ij}) \right]^k
\left[ \left[ g_\alpha({R}_{i\alpha}) \right]^l + \left[ g_\alpha({R}_{j\alpha}) \right]^l \right]
\left[ g_\alpha({R}_{i\,\alpha}) \, g_\alpha({R}_{j\alpha}) \right]^{(p-k-l)/2}
\]
$c_{lkp\alpha}$ are non-zero only when $p-k-l$ is even.
$f$ and $g$ are scaling function defined as
\[
f_\alpha(r) = \frac{1-e^{-\kappa_\alpha\, r}}{\kappa_\alpha} \text{ and }
g_\alpha(r) = e^{-\kappa_\alpha\, r} = 1-\kappa_\alpha f_\alpha(r).
\]
The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that
$J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero.
* Headers :noexport:
#+begin_src elisp :noexport :results none
(org-babel-lob-ingest "../tools/lib.org")
#+end_src
#+begin_src c :tangle (eval h_private_func)
#ifndef QMCKL_JASTROW_HPF
#define QMCKL_JASTROW_HPF
#+end_src
#+begin_src c :tangle (eval h_private_type)
#ifndef QMCKL_JASTROW_HPT
#define QMCKL_JASTROW_HPT
#include <stdbool.h>
#+end_src
#+begin_src c :tangle (eval c_test) :noweb yes
#include "qmckl.h"
#include <assert.h>
#include <math.h>
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif
#include <stdio.h>
#include "n2.h"
#include "qmckl_jastrow_private_func.h"
int main() {
qmckl_context context;
context = qmckl_context_create();
#+end_src
#+begin_src c :tangle (eval c)
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif
#ifdef HAVE_STDINT_H
#include <stdint.h>
#elif HAVE_INTTYPES_H
#include <inttypes.h>
#endif
#include <stdlib.h>
#include <string.h>
#include <stdbool.h>
#include <assert.h>
#include <math.h>
#include <stdio.h>
#include "qmckl.h"
#include "qmckl_context_private_type.h"
#include "qmckl_memory_private_type.h"
#include "qmckl_memory_private_func.h"
#include "qmckl_jastrow_private_func.h"
#include "qmckl_jastrow_private_type.h"
#+end_src
* Context
:PROPERTIES:
:Name: qmckl_jastrow
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
The following data stored in the context:
#+NAME: qmckl_jastrow_args
| Variable | Type | In/Out | Description |
|---------------------------+---------------------------------------+--------+-------------------------------------------------------------------|
| ~uninitialized~ | ~int32_t~ | in | Keeps bits set for uninitialized data |
| ~rescale_factor_ee~ | ~double~ | in | The distance scaling factor |
| ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | The distance scaling factor |
| ~aord_num~ | ~int64_t~ | in | The number of a coeffecients |
| ~bord_num~ | ~int64_t~ | in | The number of b coeffecients |
| ~cord_num~ | ~int64_t~ | in | The number of c coeffecients |
| ~type_nucl_num~ | ~int64_t~ | in | Number of Nuclei types |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of types of Nuclei |
| ~a_vector~ | ~double[aord_num + 1][type_nucl_num]~ | in | a polynomial coefficients |
| ~b_vector~ | ~double[bord_num + 1]~ | in | b polynomial coefficients |
| ~c_vector~ | ~double[cord_num][type_nucl_num]~ | in | c polynomial coefficients |
| ~factor_ee~ | ~double[walker.num]~ | out | Jastrow factor: electron-electron part |
| ~factor_ee_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron part |
| ~factor_en~ | ~double[walker.num]~ | out | Jastrow factor: electron-nucleus part |
| ~factor_en_date~ | ~uint64_t~ | out | Jastrow factor: electron-nucleus part |
| ~factor_een~ | ~double[walker.num]~ | out | Jastrow factor: electron-electron-nucleus part |
| ~factor_een_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron-nucleus part |
| ~factor_ee_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_ee_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the derivative |
| ~factor_en_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative |
| ~factor_een_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative |
computed data:
| Variable | Type | In/Out |
|-------------------------------------+-------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
| ~dim_c_vector~ | ~int64_t~ | Number of unique C coefficients |
| ~dim_c_vector_date~ | ~uint64_t~ | Number of unique C coefficients |
| ~asymp_jasa~ | ~double[type_nucl_num]~ | Asymptotic component |
| ~asymp_jasa_date~ | ~uint64_t~ | Ladt modification of the asymptotic component |
| ~asymp_jasb~ | ~double[2]~ | Asymptotic component (up- or down-spin) |
| ~asymp_jasb_date~ | ~uint64_t~ | Ladt modification of the asymptotic component |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | vector of non-zero coefficients |
| ~c_vector_full_date~ | ~uint64_t~ | Keep track of changes here |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | Transform l,k,p, and m into consecutive indices |
| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices |
| ~tmp_c~ | ~double[walker.num][cord_num][cord_num+1][nucl_num][elec_num]~ | vector of non-zero coefficients |
| ~dtmp_c~ | ~double[walker.num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients |
| ~ee_distance_rescaled~ | ~double[walker.num][num][num]~ | Electron-electron rescaled distances |
| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~ee_distance_rescaled_deriv_e~ | ~double[walker.num][4][num][num]~ | Electron-electron rescaled distances derivatives |
| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
| ~en_distance_rescaled~ | ~double[walker.num][nucl_num][num]~ | Electron-nucleus distances |
| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~en_distance_rescaled_deriv_e~ | ~double[walker.num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
| ~een_rescaled_n~ | ~double[walker.num][cord_num+1][nucl_num][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation |
| ~een_rescaled_e_deriv_e~ | ~double[walker.num][cord_num+1][elec_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
| ~een_rescaled_n_deriv_e~ | ~double[walker.num][cord_num+1][nucl_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
#+NAME: jastrow_data
#+BEGIN_SRC python :results none :exports none
import numpy as np
# For H2O we have the following data:
elec_num = 10
nucl_num = 2
up_num = 5
down_num = 5
nucl_coord = np.array([ [0.000000, 0.000000 ],
[0.000000, 0.000000 ],
[0.000000, 2.059801 ] ])
elec_coord = np.array( [[[-0.250655104764153 , 0.503070975550133 , -0.166554344502303],
[-0.587812193472177 , -0.128751981129274 , 0.187773606533075],
[ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 ],
[-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 ],
[ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 ],
[-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002],
[-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867],
[ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002],
[-0.108090166832043 , 0.189161729653261 , 2.15398313919894],
[ 0.397978144318712 , -0.254277292595981 , 2.54553335476344]]])
ee_distance_rescaled = np.array([
[ 0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000 ],
[ 0.550227800352402, 0.000000000000000, 0.000000000000000,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000 ],
[ 0.919155060185168, 0.937695909123175, 0.000000000000000,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000 ],
[ 0.893325429242815, 0.851181978173561, 0.978501685226877,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000 ],
[ 0.982457268305353, 0.976125002619471, 0.994349933143149,
0.844077311588328, 0.000000000000000, 0.000000000000000,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000 ],
[ 0.482407528408731, 0.414816073699124, 0.894716035479343,
0.876540187084407, 0.978921170036895, 0.000000000000000,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000 ],
[ 0.459541909660400, 0.545007215761510, 0.883752955884551,
0.918958134888791, 0.986386936267237, 0.362209822236419,
0.000000000000000, 0.000000000000000, 0.000000000000000,
0.000000000000000 ],
[ 0.763732576854455, 0.817282762358449, 0.801802919535959,
0.900089095449775, 0.975704636491453, 0.707836537586060,
0.755705808346586, 0.000000000000000, 0.000000000000000,
0.000000000000000 ],
[ 0.904249454052971, 0.871097965261373, 0.982717262706270,
0.239901207363622, 0.836519456769083, 0.896135326270534,
0.930694340243023, 0.917708540815567, 0.000000000000000,
0.000000000000000 ],
[ 0.944400908070716, 0.922589018494961, 0.984615718580670,
0.514328661540623, 0.692362267147064, 0.931894098453677,
0.956034127544344, 0.931221472309472, 0.540903688625053,
0.000000000000000 ]])
en_distance_rescaled = np.transpose(np.array([
[ 0.443570948411811 , 0.467602196999105 , 0.893870160799932 ,
0.864347190364447 , 0.976608182392358 , 0.187563183468210 ,
0.426404699872689 , 0.665107090128166 , 0.885246991424583 ,
0.924902909715270 ],
[ 0.899360150637444 , 0.860035135365386 , 0.979659405613798 ,
6.140678415933776E-002, 0.835118398056681 , 0.884071658981068 ,
0.923860000907362 , 0.905203414522289 , 0.211286300932359 ,
0.492104840907350 ]]))
# symmetrize it
for i in range(elec_num):
for j in range(elec_num):
ee_distance_rescaled[i][j] = ee_distance_rescaled[j][i]
# For N2, we have the following data:
type_nucl_num = 1
aord_num = 5
bord_num = 5
cord_num = 5
dim_c_vector= 23
type_nucl_vector = [ 1, 1]
a_vector = np.array([
[0.000000000000000E+000],
[0.000000000000000E+000],
[-0.380512000000000E+000],
[-0.157996000000000E+000],
[-3.155800000000000E-002],
[2.151200000000000E-002]])
b_vector =np.array( [ 0.500000000000000E-000, 0.153660000000000E-000, 6.722620000000000E-002,
2.157000000000000E-002, 7.309600000000000E-003, 2.866000000000000E-003])
c_vector = [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000,
9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000,
8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003,
-5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002,
1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004,
-4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003,
2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
-4.010475000000000E-002, 6.106710000000000E-003 ]
c_vector_full = [
[ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000,
9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000,
8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003,
-5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002,
1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004,
-4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003,
2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
-4.010475000000000E-002, 6.106710000000000E-003 ],
[ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000,
9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000,
8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003,
-5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002,
1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004,
-4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003,
2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
-4.010475000000000E-002, 6.106710000000000E-003 ],
]
lkpm_combined_index = [[1 , 1 , 2 , 0],
[0 , 0 , 2 , 1],
[1 , 2 , 3 , 0],
[2 , 1 , 3 , 0],
[0 , 1 , 3 , 1],
[1 , 0 , 3 , 1],
[1 , 3 , 4 , 0],
[2 , 2 , 4 , 0],
[0 , 2 , 4 , 1],
[3 , 1 , 4 , 0],
[1 , 1 , 4 , 1],
[2 , 0 , 4 , 1],
[0 , 0 , 4 , 2],
[1 , 4 , 5 , 0],
[2 , 3 , 5 , 0],
[0 , 3 , 5 , 1],
[3 , 2 , 5 , 0],
[1 , 2 , 5 , 1],
[4 , 1 , 5 , 0],
[2 , 1 , 5 , 1],
[0 , 1 , 5 , 2],
[3 , 0 , 5 , 1],
[1 , 0 , 5 , 2]]
kappa = 1.0
kappa_inv = 1.0/kappa
#+END_SRC
** Data structure
#+begin_src c :comments org :tangle (eval h_private_type)
typedef struct qmckl_jastrow_struct{
int32_t uninitialized;
int64_t aord_num;
int64_t bord_num;
int64_t cord_num;
int64_t type_nucl_num;
uint64_t asymp_jasa_date;
uint64_t asymp_jasb_date;
uint64_t tmp_c_date;
uint64_t dtmp_c_date;
uint64_t factor_ee_date;
uint64_t factor_en_date;
uint64_t factor_een_date;
uint64_t factor_ee_deriv_e_date;
uint64_t factor_en_deriv_e_date;
uint64_t factor_een_deriv_e_date;
double rescale_factor_ee;
double* rescale_factor_en;
int64_t* type_nucl_vector;
double * a_vector;
double * b_vector;
double * c_vector;
double * asymp_jasa;
double * asymp_jasb;
double * factor_ee;
double * factor_en;
double * factor_een;
double * factor_ee_deriv_e;
double * factor_en_deriv_e;
double * factor_een_deriv_e;
int64_t dim_c_vector;
uint64_t dim_c_vector_date;
double * c_vector_full;
uint64_t c_vector_full_date;
int64_t* lkpm_combined_index;
uint64_t lkpm_combined_index_date;
double * tmp_c;
double * dtmp_c;
uint64_t ee_distance_rescaled_date;
uint64_t ee_distance_rescaled_deriv_e_date;
uint64_t en_distance_rescaled_date;
uint64_t en_distance_rescaled_deriv_e_date;
double* ee_distance_rescaled;
double* ee_distance_rescaled_deriv_e;
double* en_distance_rescaled;
double* en_distance_rescaled_deriv_e;
double * een_rescaled_e;
double * een_rescaled_n;
uint64_t een_rescaled_e_date;
uint64_t een_rescaled_n_date;
double * een_rescaled_e_deriv_e;
double * een_rescaled_n_deriv_e;
uint64_t een_rescaled_e_deriv_e_date;
uint64_t een_rescaled_n_deriv_e_date;
bool provided;
char * type;
} qmckl_jastrow_struct;
#+end_src
The ~uninitialized~ integer contains one bit set to one for each
initialization function which has not been called. It becomes equal
to zero after all initialization functions have been called. The
struct is then initialized and ~provided == true~.
Some values are initialized by default, and are not concerned by
this mechanism.
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_init_jastrow(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c)
qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
ctx->jastrow.uninitialized = (1 << 10) - 1;
/* Default values */
ctx->jastrow.aord_num = -1;
ctx->jastrow.bord_num = -1;
ctx->jastrow.cord_num = -1;
ctx->jastrow.type_nucl_num = -1;
ctx->jastrow.dim_c_vector = -1;
return QMCKL_SUCCESS;
}
#+end_src
** Initialization functions
To prepare for the Jastrow and its derivative, all the following functions need to be
called.
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_set_jastrow_rescale_factor_ee (qmckl_context context, const double kappa_ee);
qmckl_exit_code qmckl_set_jastrow_rescale_factor_en (qmckl_context context, const double* kappa_en, const int64_t size_max);
qmckl_exit_code qmckl_set_jastrow_aord_num (qmckl_context context, const int64_t aord_num);
qmckl_exit_code qmckl_set_jastrow_bord_num (qmckl_context context, const int64_t bord_num);
qmckl_exit_code qmckl_set_jastrow_cord_num (qmckl_context context, const int64_t cord_num);
qmckl_exit_code qmckl_set_jastrow_type_nucl_num (qmckl_context context, const int64_t type_nucl_num);
qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t nucl_num);
qmckl_exit_code qmckl_set_jastrow_a_vector (qmckl_context context, const double * a_vector, const int64_t size_max);
qmckl_exit_code qmckl_set_jastrow_b_vector (qmckl_context context, const double * b_vector, const int64_t size_max);
qmckl_exit_code qmckl_set_jastrow_c_vector (qmckl_context context, const double * c_vector, const int64_t size_max);
#+end_src
#+NAME:pre2
#+begin_src c :exports none
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
if (mask != 0 && !(ctx->jastrow.uninitialized & mask)) {
printf("%d %d\n", mask, ctx->jastrow.uninitialized );
return qmckl_failwith( context,
QMCKL_ALREADY_SET,
"qmckl_set_jastrow_*",
NULL);
}
#+end_src
#+NAME:post2
#+begin_src c :exports none
ctx->jastrow.uninitialized &= ~mask;
ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
if (ctx->jastrow.provided) {
qmckl_exit_code rc_ = qmckl_finalize_jastrow(context);
if (rc_ != QMCKL_SUCCESS) return rc_;
}
return QMCKL_SUCCESS;
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_set_jastrow_aord_num(qmckl_context context, const int64_t aord_num)
{
int32_t mask = 1 << 0;
<<pre2>>
if (aord_num < 0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_aord_num",
"aord_num < 0");
}
ctx->jastrow.aord_num = aord_num;
<<post2>>
}
qmckl_exit_code
qmckl_set_jastrow_bord_num(qmckl_context context, const int64_t bord_num)
{
int32_t mask = 1 << 1;
<<pre2>>
if (bord_num < 0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_bord_num",
"bord_num < 0");
}
ctx->jastrow.bord_num = bord_num;
<<post2>>
}
qmckl_exit_code
qmckl_set_jastrow_cord_num(qmckl_context context, const int64_t cord_num)
{
int32_t mask = 1 << 2;
<<pre2>>
if (cord_num < 0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_cord_num",
"cord_num < 0");
}
int64_t dim_c_vector = -1;
qmckl_exit_code rc = qmckl_compute_dim_c_vector(context, cord_num, &dim_c_vector);
assert (rc == QMCKL_SUCCESS);
ctx->jastrow.cord_num = cord_num;
ctx->jastrow.dim_c_vector = dim_c_vector;
<<post2>>
}
qmckl_exit_code
qmckl_set_jastrow_type_nucl_num(qmckl_context context, const int64_t type_nucl_num)
{
int32_t mask = 1 << 3;
<<pre2>>
if (type_nucl_num <= 0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_type_nucl_num",
"type_nucl_num < 0");
}
ctx->jastrow.type_nucl_num = type_nucl_num;
<<post2>>
}
qmckl_exit_code
qmckl_set_jastrow_type_nucl_vector(qmckl_context context,
int64_t const * type_nucl_vector,
const int64_t nucl_num)
{
int32_t mask = 1 << 4;
<<pre2>>
int64_t type_nucl_num = ctx->jastrow.type_nucl_num;
if (type_nucl_num <= 0) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_set_jastrow_type_nucl_vector",
"type_nucl_num not initialized");
}
if (type_nucl_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_type_nucl_vector",
"type_nucl_vector = NULL");
}
if (ctx->jastrow.type_nucl_vector != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.type_nucl_vector);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_set_type_nucl_vector",
"Unable to free ctx->jastrow.type_nucl_vector");
}
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = nucl_num * sizeof(int64_t);
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
if(new_array == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_set_jastrow_type_nucl_vector",
NULL);
}
memcpy(new_array, type_nucl_vector, mem_info.size);
ctx->jastrow.type_nucl_vector = new_array;
<<post2>>
}
qmckl_exit_code
qmckl_set_jastrow_a_vector(qmckl_context context,
double const * a_vector,
const int64_t size_max)
{
int32_t mask = 1 << 5;
<<pre2>>
int64_t aord_num = ctx->jastrow.aord_num;
if (aord_num < 0) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_set_jastrow_a_vector",
"aord_num not initialized");
}
int64_t type_nucl_num = ctx->jastrow.type_nucl_num;
if (type_nucl_num <= 0) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_set_jastrow_a_vector",
"type_nucl_num not initialized");
}
if (a_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_a_vector",
"a_vector = NULL");
}
if (ctx->jastrow.a_vector != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.a_vector);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_set_jastrow_a_vector",
"Unable to free ctx->jastrow.a_vector");
}
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = (aord_num + 1) * type_nucl_num * sizeof(double);
if (size_max < (aord_num+1)*type_nucl_num ) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_a_vector",
"Array too small. Expected (aord_num+1)*type_nucl_num");
}
double* new_array = (double*) qmckl_malloc(context, mem_info);
if(new_array == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_set_jastrow_coefficient",
NULL);
}
memcpy(new_array, a_vector, mem_info.size);
ctx->jastrow.a_vector = new_array;
<<post2>>
}
qmckl_exit_code
qmckl_set_jastrow_b_vector(qmckl_context context,
double const * b_vector,
const int64_t size_max)
{
int32_t mask = 1 << 6;
<<pre2>>
int64_t bord_num = ctx->jastrow.bord_num;
if (bord_num < 0) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_set_jastrow_b_vector",
"bord_num not initialized");
}
if (b_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_b_vector",
"b_vector = NULL");
}
if (ctx->jastrow.b_vector != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.b_vector);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_set_jastrow_b_vector",
"Unable to free ctx->jastrow.b_vector");
}
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = (bord_num + 1) * sizeof(double);
if (size_max < (bord_num+1)) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_b_vector",
"Array too small. Expected (bord_num+1)");
}
double* new_array = (double*) qmckl_malloc(context, mem_info);
if(new_array == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_set_jastrow_coefficient",
NULL);
}
memcpy(new_array, b_vector, mem_info.size);
ctx->jastrow.b_vector = new_array;
<<post2>>
}
qmckl_exit_code
qmckl_set_jastrow_c_vector(qmckl_context context,
double const * c_vector,
const int64_t size_max)
{
int32_t mask = 1 << 7;
<<pre2>>
int64_t type_nucl_num = ctx->jastrow.type_nucl_num;
if (type_nucl_num <= 0) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_set_jastrow_c_vector",
"type_nucl_num not initialized");
}
int64_t dim_c_vector = ctx->jastrow.dim_c_vector;
if (dim_c_vector < 0) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_set_jastrow_c_vector",
"cord_num not initialized");
}
if (c_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_c_vector",
"c_vector = NULL");
}
if (ctx->jastrow.c_vector != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.c_vector);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_set_jastrow_c_vector",
"Unable to free ctx->jastrow.c_vector");
}
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = dim_c_vector * type_nucl_num * sizeof(double);
if ((size_t) size_max < mem_info.size/sizeof(double)) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_c_vector",
"Array too small. Expected dim_c_vector * type_nucl_num");
}
double* new_array = (double*) qmckl_malloc(context, mem_info);
if(new_array == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_set_jastrow_coefficient",
NULL);
}
memcpy(new_array, c_vector, mem_info.size);
ctx->jastrow.c_vector = new_array;
<<post2>>
}
qmckl_exit_code
qmckl_set_jastrow_rescale_factor_ee(qmckl_context context,
const double rescale_factor_ee) {
int32_t mask = 1 << 8;
<<pre2>>
if (rescale_factor_ee <= 0.0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_rescale_factor_ee",
"rescale_factor_ee <= 0.0");
}
ctx->jastrow.rescale_factor_ee = rescale_factor_ee;
<<post2>>
}
qmckl_exit_code
qmckl_set_jastrow_rescale_factor_en(qmckl_context context,
const double* rescale_factor_en,
const int64_t size_max) {
int32_t mask = 1 << 9;
<<pre2>>
if (ctx->jastrow.type_nucl_num <= 0) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_set_jastrow_rescale_factor_en",
"type_nucl_num not set");
}
if (rescale_factor_en == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_rescale_factor_en",
"Null pointer");
}
if (size_max < ctx->jastrow.type_nucl_num) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_rescale_factor_en",
"Array too small");
}
if (ctx->jastrow.rescale_factor_en != NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_rescale_factor_en",
"Already set");
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->jastrow.type_nucl_num * sizeof(double);
ctx->jastrow.rescale_factor_en = (double*) qmckl_malloc(context, mem_info);
for (int64_t i=0 ; i<ctx->jastrow.type_nucl_num ; ++i) {
if (rescale_factor_en[i] <= 0.0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_jastrow_rescale_factor_en",
"rescale_factor_en <= 0.0");
}
ctx->jastrow.rescale_factor_en[i] = rescale_factor_en[i];
}
<<post2>>
}
#+end_src
When the required information is completely entered, other data structures are
computed to accelerate the calculations. The intermediates factors
are precontracted using BLAS LEVEL 3 operations.
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* ----------------------------------- */
/* Check for the necessary information */
/* ----------------------------------- */
/* Check for the electron data
1. elec_num
2. ee_distances_rescaled
,*/
if (!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
/* Check for the nucleus data
1. nucl_num
2. en_distances_rescaled
,*/
if (!(ctx->nucleus.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_nucleus",
NULL);
}
qmckl_exit_code rc;
rc = qmckl_provide_jastrow_asymp_jasa(context);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_provide_jastrow_asymp_jasb(context);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_context_touch(context);
return rc;
}
#+end_src
**** Fortran interface
#+begin_src f90 :tangle (eval fh_func) :comments org
interface
integer(qmckl_exit_code) function qmckl_set_jastrow_rescale_factor_ee (context, &
kappa_ee) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
double precision, intent(in), value :: kappa_ee
end function qmckl_set_jastrow_rescale_factor_ee
integer(qmckl_exit_code) function qmckl_set_jastrow_rescale_factor_en (context, &
kappa_en, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(in) :: kappa_en(size_max)
end function qmckl_set_jastrow_rescale_factor_en
integer(qmckl_exit_code) function qmckl_set_jastrow_aord_num (context, &
aord_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: aord_num
end function qmckl_set_jastrow_aord_num
integer(qmckl_exit_code) function qmckl_set_jastrow_bord_num (context, &
bord_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: bord_num
end function qmckl_set_jastrow_bord_num
integer(qmckl_exit_code) function qmckl_set_jastrow_cord_num (context, &
cord_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: cord_num
end function qmckl_set_jastrow_cord_num
integer(qmckl_exit_code) function qmckl_set_jastrow_type_nucl_num (context, &
type_nucl_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: type_nucl_num
end function qmckl_set_jastrow_type_nucl_num
integer(qmckl_exit_code) function qmckl_set_jastrow_type_nucl_vector (context, &
type_nucl_vector, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: size_max
integer(c_int64_t), intent(in) :: type_nucl_vector(size_max)
end function qmckl_set_jastrow_type_nucl_vector
integer(qmckl_exit_code) function qmckl_set_jastrow_a_vector(context, &
a_vector, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(in) :: a_vector(size_max)
end function qmckl_set_jastrow_a_vector
integer(qmckl_exit_code) function qmckl_set_jastrow_b_vector(context, &
b_vector, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(in) :: b_vector(size_max)
end function qmckl_set_jastrow_b_vector
integer(qmckl_exit_code) function qmckl_set_jastrow_c_vector(context, &
c_vector, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(in) :: c_vector(size_max)
end function qmckl_set_jastrow_c_vector
end interface
#+end_src
** Access functions
#+begin_src c :comments org :tangle (eval h_func) :exports none
qmckl_exit_code qmckl_get_jastrow_aord_num (qmckl_context context, int64_t* const aord_num);
qmckl_exit_code qmckl_get_jastrow_bord_num (qmckl_context context, int64_t* const bord_num);
qmckl_exit_code qmckl_get_jastrow_cord_num (qmckl_context context, int64_t* const bord_num);
qmckl_exit_code qmckl_get_jastrow_type_nucl_num (qmckl_context context, int64_t* const type_nucl_num);
qmckl_exit_code qmckl_get_jastrow_type_nucl_vector (qmckl_context context, int64_t* const type_nucl_num, const int64_t size_max);
qmckl_exit_code qmckl_get_jastrow_a_vector (qmckl_context context, double * const a_vector, const int64_t size_max);
qmckl_exit_code qmckl_get_jastrow_b_vector (qmckl_context context, double * const b_vector, const int64_t size_max);
qmckl_exit_code qmckl_get_jastrow_c_vector (qmckl_context context, double * const c_vector, const int64_t size_max);
qmckl_exit_code qmckl_get_jastrow_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_ee);
qmckl_exit_code qmckl_get_jastrow_rescale_factor_en (const qmckl_context context, double* const rescale_factor_en, const int64_t size_max);
qmckl_exit_code qmckl_get_jastrow_dim_c_vector (qmckl_context context, int64_t* const dim_c_vector);
#+end_src
Along with these core functions, calculation of the jastrow factor
requires the following additional information to be set:
When all the data for the AOs have been provided, the following
function returns ~true~.
#+begin_src c :comments org :tangle (eval h_func)
bool qmckl_jastrow_provided (const qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
bool qmckl_jastrow_provided(const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
return ctx->jastrow.provided;
}
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_jastrow_aord_num (const qmckl_context context, int64_t* const aord_num) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (aord_num == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_aord_num",
"aord_num is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 0;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
assert (ctx->jastrow.aord_num > 0);
,*aord_num = ctx->jastrow.aord_num;
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_get_jastrow_bord_num (const qmckl_context context, int64_t* const bord_num) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (bord_num == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_bord_num",
"aord_num is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 1;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
assert (ctx->jastrow.bord_num > 0);
,*bord_num = ctx->jastrow.bord_num;
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_get_jastrow_cord_num (const qmckl_context context, int64_t* const cord_num) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (cord_num == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_cord_num",
"aord_num is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 2;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
assert (ctx->jastrow.cord_num > 0);
,*cord_num = ctx->jastrow.cord_num;
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_get_jastrow_type_nucl_num (const qmckl_context context, int64_t* const type_nucl_num) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (type_nucl_num == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_type_nucl_num",
"type_nucl_num is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 3;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
assert (ctx->jastrow.type_nucl_num > 0);
,*type_nucl_num = ctx->jastrow.type_nucl_num;
return QMCKL_SUCCESS;
}
qmckl_exit_code
qmckl_get_jastrow_type_nucl_vector (const qmckl_context context,
int64_t* const type_nucl_vector,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (type_nucl_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_type_nucl_vector",
"type_nucl_vector is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 4;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
assert (ctx->jastrow.type_nucl_vector != NULL);
if (size_max < ctx->jastrow.type_nucl_num) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_type_nucl_vector",
"Array too small. Expected jastrow.type_nucl_num");
}
memcpy(type_nucl_vector, ctx->jastrow.type_nucl_vector, ctx->jastrow.type_nucl_num*sizeof(int64_t));
return QMCKL_SUCCESS;
}
qmckl_exit_code
qmckl_get_jastrow_a_vector (const qmckl_context context,
double * const a_vector,
const int64_t size_max) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (a_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_a_vector",
"a_vector is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 5;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
assert (ctx->jastrow.a_vector != NULL);
int64_t sze = (ctx->jastrow.aord_num + 1)*ctx->jastrow.type_nucl_num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_a_vector",
"Array too small. Expected (ctx->jastrow.aord_num + 1)*ctx->jastrow.type_nucl_num");
}
memcpy(a_vector, ctx->jastrow.a_vector, sze*sizeof(double));
return QMCKL_SUCCESS;
}
qmckl_exit_code
qmckl_get_jastrow_b_vector (const qmckl_context context,
double * const b_vector,
const int64_t size_max) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (b_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_b_vector",
"b_vector is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 6;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
assert (ctx->jastrow.b_vector != NULL);
int64_t sze=ctx->jastrow.bord_num +1;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_b_vector",
"Array too small. Expected (ctx->jastrow.bord_num + 1)");
}
memcpy(b_vector, ctx->jastrow.b_vector, sze*sizeof(double));
return QMCKL_SUCCESS;
}
qmckl_exit_code
qmckl_get_jastrow_c_vector (const qmckl_context context,
double * const c_vector,
const int64_t size_max) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (c_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_c_vector",
"c_vector is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 7;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
assert (ctx->jastrow.c_vector != NULL);
int64_t dim_c_vector;
qmckl_exit_code rc = qmckl_get_jastrow_dim_c_vector(context, &dim_c_vector);
if (rc != QMCKL_SUCCESS) return rc;
int64_t sze=dim_c_vector * ctx->jastrow.type_nucl_num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_c_vector",
"Array too small. Expected dim_c_vector * jastrow.type_nucl_num");
}
memcpy(c_vector, ctx->jastrow.c_vector, sze*sizeof(double));
return QMCKL_SUCCESS;
}
qmckl_exit_code
qmckl_get_jastrow_rescale_factor_ee (const qmckl_context context,
double* const rescale_factor_ee) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (rescale_factor_ee == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_rescale_factor_ee",
"rescale_factor_ee is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 8;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
assert (ctx->jastrow.rescale_factor_ee > 0.0);
,*rescale_factor_ee = ctx->jastrow.rescale_factor_ee;
return QMCKL_SUCCESS;
}
qmckl_exit_code
qmckl_get_jastrow_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;
}
if (rescale_factor_en == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_rescale_factor_en",
"rescale_factor_en is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int32_t mask = 1 << 9;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return QMCKL_NOT_PROVIDED;
}
if (size_max < ctx->jastrow.type_nucl_num) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_rescale_factor_en",
"Array to small");
}
assert(ctx->jastrow.rescale_factor_en != NULL);
for (int64_t i=0 ; i<ctx->jastrow.type_nucl_num ; ++i) {
rescale_factor_en[i] = ctx->jastrow.rescale_factor_en[i];
}
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_get_jastrow_dim_c_vector(qmckl_context context, int64_t* const dim_c_vector)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
,*dim_c_vector = ctx->jastrow.dim_c_vector;
return QMCKL_SUCCESS;
}
#+end_src
**** Fortran interface
#+begin_src f90 :tangle (eval fh_func) :comments org
interface
integer(qmckl_exit_code) function qmckl_get_jastrow_rescale_factor_ee (context, &
kappa_ee) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
double precision, intent(out) :: kappa_ee
end function qmckl_get_jastrow_rescale_factor_ee
integer(qmckl_exit_code) function qmckl_get_jastrow_rescale_factor_en (context, &
kappa_en, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(out) :: kappa_en(size_max)
end function qmckl_get_jastrow_rescale_factor_en
integer(qmckl_exit_code) function qmckl_get_jastrow_aord_num (context, &
aord_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(out) :: aord_num
end function qmckl_get_jastrow_aord_num
integer(qmckl_exit_code) function qmckl_get_jastrow_bord_num (context, &
bord_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(out) :: bord_num
end function qmckl_get_jastrow_bord_num
integer(qmckl_exit_code) function qmckl_get_jastrow_cord_num (context, &
cord_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(out) :: cord_num
end function qmckl_get_jastrow_cord_num
integer(qmckl_exit_code) function qmckl_get_jastrow_type_nucl_num (context, &
type_nucl_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(out) :: type_nucl_num
end function qmckl_get_jastrow_type_nucl_num
integer(qmckl_exit_code) function qmckl_get_jastrow_type_nucl_vector (context, &
type_nucl_vector, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context), intent(in), value :: context
integer(c_int64_t), intent(in), value :: size_max
integer(c_int64_t), intent(out) :: type_nucl_vector(size_max)
end function qmckl_get_jastrow_type_nucl_vector
integer(qmckl_exit_code) function qmckl_get_jastrow_a_vector(context, &
a_vector, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(out) :: a_vector(size_max)
end function qmckl_get_jastrow_a_vector
integer(qmckl_exit_code) function qmckl_get_jastrow_b_vector(context, &
b_vector, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(out) :: b_vector(size_max)
end function qmckl_get_jastrow_b_vector
integer(qmckl_exit_code) function qmckl_get_jastrow_c_vector(context, &
c_vector, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in) , value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(out) :: c_vector(size_max)
end function qmckl_get_jastrow_c_vector
end interface
#+end_src
** Test
#+begin_src c :tangle (eval c_test)
/* Reference input data */
int64_t walk_num = n2_walk_num;
int64_t elec_num = n2_elec_num;
int64_t elec_up_num = n2_elec_up_num;
int64_t elec_dn_num = n2_elec_dn_num;
int64_t nucl_num = n2_nucl_num;
double rescale_factor_ee = 1.0;
double rescale_factor_en[2] = { 1.0, 1.0 };
double* elec_coord = &(n2_elec_coord[0][0][0]);
const double* nucl_charge = n2_charge;
double* nucl_coord = &(n2_nucl_coord[0][0]);
int64_t size_max;
/* Provide Electron data */
qmckl_exit_code rc;
assert(!qmckl_electron_provided(context));
rc = qmckl_check(context,
qmckl_set_electron_num (context, elec_up_num, elec_dn_num)
);
assert(rc == QMCKL_SUCCESS);
assert(qmckl_electron_provided(context));
rc = qmckl_check(context,
qmckl_set_electron_coord (context, 'N', walk_num, elec_coord, walk_num*3*elec_num)
);
assert(rc == QMCKL_SUCCESS);
double elec_coord2[walk_num*3*elec_num];
rc = qmckl_check(context,
qmckl_get_electron_coord (context, 'N', elec_coord2, walk_num*3*elec_num)
);
assert(rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i<3*elec_num ; ++i) {
assert( elec_coord[i] == elec_coord2[i] );
}
/* Provide Nucleus data */
assert(!qmckl_nucleus_provided(context));
rc = qmckl_check(context,
qmckl_set_nucleus_num (context, nucl_num)
);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_nucleus_provided(context));
double nucl_coord2[3*nucl_num];
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num);
assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_check(context,
qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*nucl_num)
);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_nucleus_provided(context));
rc = qmckl_check(context,
qmckl_get_nucleus_coord (context, 'N', nucl_coord2, nucl_num*3)
);
assert(rc == QMCKL_SUCCESS);
for (int64_t k=0 ; k<3 ; ++k) {
for (int64_t i=0 ; i<nucl_num ; ++i) {
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
}
}
rc = qmckl_check(context,
qmckl_get_nucleus_coord (context, 'T', nucl_coord2, nucl_num*3)
);
assert(rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i<3*nucl_num ; ++i) {
assert( nucl_coord[i] == nucl_coord2[i] );
}
double nucl_charge2[nucl_num];
rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_check(context,
qmckl_set_nucleus_charge(context, nucl_charge, nucl_num)
);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_check(context,
qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num)
);
assert(rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i<nucl_num ; ++i) {
assert( nucl_charge[i] == nucl_charge2[i] );
}
assert(qmckl_nucleus_provided(context));
#+end_src
* Computation
The computed data is stored in the context so that it can be reused
by different kernels. To ensure that the data is valid, for each
computed data the date of the context is stored when it is computed.
To know if some data needs to be recomputed, we check if the date of
the dependencies are more recent than the date of the data to
compute. If it is the case, then the data is recomputed and the
current date is stored.
** Electron-electron component
*** Asymptotic component
Calculate the asymptotic component ~asymp_jasb~ to be substracted from the
electron-electron jastrow factor \(J_{\text{ee}}\). Two values are
computed. The first one is for antiparallel spin pairs, and the
second one for parallel spin pairs.
\[
J_{\text{ee}}^{\infty} = \frac{\frac{1}{2}(1+\delta^{\uparrow \downarrow})\,b_1 \kappa_\text{ee}^{-1}}{1 + b_2\,
\kappa_\text{ee}^{-1}} + \sum_{p=2}^{N_\text{ord}^b} b_{p+1}\, \kappa_\text{ee}^{-p}
\]
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_asymp_jasb(qmckl_context context,
double* const asymp_jasb,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_asymp_jasb(qmckl_context context,
double* const asymp_jasb,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_get_jastrow_asymp_jasb",
NULL);
}
/* Provided in finalize_jastrow */
/*
qmckl_exit_code rc;
rc = qmckl_provide_jastrow_asymp_jasb(context);
if(rc != QMCKL_SUCCESS) return rc;
*/
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = 2;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_asymp_jasb",
"Array too small. Expected 2");
}
memcpy(asymp_jasb, ctx->jastrow.asymp_jasb, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
***** Fortran interface
#+begin_src f90 :tangle (eval fh_func) :comments org
interface
integer(qmckl_exit_code) function qmckl_get_jastrow_asymp_jasb(context, &
asymp_jasb, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(out) :: asymp_jasb(size_max)
end function qmckl_get_jastrow_asymp_jasb
end interface
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_asymp_jasb(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_asymp_jasb(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_provide_jastrow_asymp_jasb",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
if (!ctx->jastrow.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_jastrow_asymp_jasb",
NULL);
}
/* Compute if necessary */
if (ctx->date > ctx->jastrow.asymp_jasb_date) {
/* Allocate array */
if (ctx->jastrow.asymp_jasb == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = 2 * sizeof(double);
double* asymp_jasb = (double*) qmckl_malloc(context, mem_info);
if (asymp_jasb == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_asymp_jasb",
NULL);
}
ctx->jastrow.asymp_jasb = asymp_jasb;
}
rc = qmckl_compute_jastrow_asymp_jasb(context,
ctx->jastrow.bord_num,
ctx->jastrow.b_vector,
ctx->jastrow.rescale_factor_ee,
ctx->jastrow.asymp_jasb);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.asymp_jasb_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_jastrow_asymp_jasb
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+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 |
| ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value |
# #+CALL: generate_c_interface(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_jastrow_asymp_jasb_doc &
(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
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 :: bord_num
real (c_double ) , intent(in) :: b_vector(bord_num+1)
real (c_double ) , intent(in) , value :: rescale_factor_ee
real (c_double ) , intent(out) :: asymp_jasb(2)
integer(c_int32_t), external :: qmckl_compute_jastrow_asymp_jasb_doc_f
info = qmckl_compute_jastrow_asymp_jasb_doc_f &
(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb)
end function qmckl_compute_jastrow_asymp_jasb_doc
#+end_src
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_jastrow_asymp_jasb_doc_f(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: bord_num
double precision , intent(in) :: b_vector(bord_num + 1)
double precision , intent(in) :: rescale_factor_ee
double precision , intent(out) :: asymp_jasb(2)
integer*8 :: i, p
double precision :: kappa_inv, x, asym_one
kappa_inv = 1.0d0 / rescale_factor_ee
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (bord_num < 0) then
info = QMCKL_INVALID_ARG_2
return
endif
asym_one = b_vector(1) * kappa_inv / (1.0d0 + b_vector(2) * kappa_inv)
asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
do i = 1, 2
x = kappa_inv
do p = 2, bord_num
x = x * kappa_inv
asymp_jasb(i) = asymp_jasb(i) + b_vector(p + 1) * x
end do
end do
end function qmckl_compute_jastrow_asymp_jasb_doc_f
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_jastrow_asymp_jasb_doc (const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb );
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_jastrow_asymp_jasb_hpc (const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code
qmckl_compute_jastrow_asymp_jasb_hpc (const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb )
{
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (bord_num < 0) {
return QMCKL_INVALID_ARG_2;
}
const double kappa_inv = 1.0 / rescale_factor_ee;
const double asym_one = b_vector[0] * kappa_inv / (1.0 + b_vector[1] * kappa_inv);
asymp_jasb[0] = asym_one;
asymp_jasb[1] = 0.5 * asym_one;
for (int i = 0 ; i<2 ; ++i) {
double x = kappa_inv;
for (int p = 1; p < bord_num; ++p) {
x *= kappa_inv;
asymp_jasb[i] += b_vector[p+1]*x;
}
}
return QMCKL_SUCCESS;
}
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_jastrow_asymp_jasb (const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_jastrow_asymp_jasb (
const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb )
{
#ifdef HAVE_HPC
return qmckl_compute_jastrow_asymp_jasb_hpc (context,
bord_num, b_vector, rescale_factor_ee, asymp_jasb);
#else
return qmckl_compute_jastrow_asymp_jasb_doc (context,
bord_num, b_vector, rescale_factor_ee, asymp_jasb);
#endif
}
#+end_src
**** Test
#+name: asymp_jasb
#+begin_src python :results output :exports none :noweb yes
import numpy as np
<<jastrow_data>>
asym_one = b_vector[0] * kappa_inv / (1.0 + b_vector[1]*kappa_inv)
asymp_jasb = np.array([asym_one, 0.5 * asym_one])
for i in range(2):
x = kappa_inv
for p in range(1,bord_num):
x = x * kappa_inv
asymp_jasb[i] += b_vector[p + 1] * x
print("asym_one : ", asym_one)
print("asymp_jasb[0] : ", asymp_jasb[0])
print("asymp_jasb[1] : ", asymp_jasb[1])
#+end_src
#+RESULTS: asymp_jasb
: asym_one : 0.43340325572525706
: asymp_jasb[0] : 0.5323750557252571
: asymp_jasb[1] : 0.31567342786262853
#+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context));
int64_t type_nucl_num = n2_type_nucl_num;
int64_t* type_nucl_vector = &(n2_type_nucl_vector[0]);
int64_t aord_num = n2_aord_num;
int64_t bord_num = n2_bord_num;
int64_t cord_num = n2_cord_num;
double* a_vector = &(n2_a_vector[0][0]);
double* b_vector = &(n2_b_vector[0]);
double* c_vector = &(n2_c_vector[0][0]);
int64_t dim_c_vector=0;
assert(!qmckl_jastrow_provided(context));
/* Set the data */
rc = qmckl_check(context,
qmckl_set_jastrow_aord_num(context, aord_num)
);
rc = qmckl_check(context,
qmckl_set_jastrow_bord_num(context, bord_num)
);
rc = qmckl_check(context,
qmckl_set_jastrow_cord_num(context, cord_num)
);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_check(context,
qmckl_set_jastrow_type_nucl_num(context, type_nucl_num)
);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_check(context,
qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num)
);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_check(context,
qmckl_set_jastrow_a_vector(context, a_vector,(aord_num+1)*type_nucl_num)
);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_check(context,
qmckl_set_jastrow_b_vector(context, b_vector,(bord_num+1))
);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_check(context,
qmckl_get_jastrow_dim_c_vector(context, &dim_c_vector)
);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_check(context,
qmckl_set_jastrow_c_vector(context, c_vector,dim_c_vector*type_nucl_num)
);
assert(rc == QMCKL_SUCCESS);
double k_ee = 0.;
double k_en[2] = { 0., 0. };
rc = qmckl_check(context,
qmckl_set_jastrow_rescale_factor_en(context, rescale_factor_en, type_nucl_num)
);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_check(context,
qmckl_set_jastrow_rescale_factor_ee(context, rescale_factor_ee)
);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_check(context,
qmckl_get_jastrow_rescale_factor_ee (context, &k_ee)
);
assert(rc == QMCKL_SUCCESS);
assert(k_ee == rescale_factor_ee);
rc = qmckl_check(context,
qmckl_get_jastrow_rescale_factor_en (context, &(k_en[0]), type_nucl_num)
);
assert(rc == QMCKL_SUCCESS);
for (int i=0 ; i<type_nucl_num ; ++i) {
assert(k_en[i] == rescale_factor_en[i]);
}
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
double asymp_jasb[2];
rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
// calculate asymp_jasb
assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12);
assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12);
#+end_src
*** Electron-electron component
Calculate the electron-electron jastrow component ~factor_ee~ using the ~asymp_jasb~
component and the electron-electron rescaled distances ~ee_distance_rescaled~.
\[
f_\text{ee} = \sum_{i,j<i} \left[
\frac{\delta_{ij}^{\uparrow\downarrow} B_0\, C_{ij}}{1 - B_1\,
C_{ij}} + \sum_{k=2}^{n_\text{ord}} B_k\, C_{ij}^k - {J_{\text{ee}}^{\infty}}_{ij} \right]
\]
$\delta$ is the spin factor, $B$ is the vector of $b$ parameters,
$C$ is the array of rescaled distances.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_factor_ee(qmckl_context context,
double* const factor_ee,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_factor_ee(qmckl_context context,
double* const factor_ee,
const int64_t size_max)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_get_jastrow_factor_ee",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
rc = qmckl_provide_jastrow_factor_ee(context);
if (rc != QMCKL_SUCCESS) return rc;
int64_t sze=ctx->electron.walker.num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_ee",
"Array too small. Expected walker.num");
}
memcpy(factor_ee, ctx->jastrow.factor_ee, sze*sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
***** Fortran interface
#+begin_src f90 :tangle (eval fh_func) :comments org
interface
integer(qmckl_exit_code) function qmckl_get_jastrow_factor_ee (context, &
factor_ee, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(out) :: factor_ee(size_max)
end function qmckl_get_jastrow_factor_ee
end interface
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_factor_ee(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_factor_ee(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_provide_jastrow_factor_ee",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
if (!ctx->jastrow.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_jastrow_factor_ee",
NULL);
}
rc = qmckl_provide_ee_distance_rescaled(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Provided in finalize_jastrow */
/*
rc = qmckl_provide_jastrow_asymp_jasb(context);
if(rc != QMCKL_SUCCESS) return rc;
*/
/* Compute if necessary */
if (ctx->date > ctx->jastrow.factor_ee_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.factor_ee != NULL) {
rc = qmckl_free(context, ctx->jastrow.factor_ee);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_jastrow_factor_ee",
"Unable to free ctx->jastrow.factor_ee");
}
ctx->jastrow.factor_ee = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.factor_ee == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.walker.num * sizeof(double);
double* factor_ee = (double*) qmckl_malloc(context, mem_info);
if (factor_ee == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_jastrow_factor_ee",
NULL);
}
ctx->jastrow.factor_ee = factor_ee;
}
rc = qmckl_compute_factor_ee(context,
ctx->electron.walker.num,
ctx->electron.num,
ctx->electron.up_num,
ctx->jastrow.bord_num,
ctx->jastrow.b_vector,
ctx->jastrow.ee_distance_rescaled,
ctx->jastrow.asymp_jasb,
ctx->jastrow.factor_ee);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.factor_ee_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_factor_ee
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_ee_args
| Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~up_num~ | ~int64_t~ | in | Number of alpha electrons |
| ~bord_num~ | ~int64_t~ | in | Number of coefficients |
| ~b_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
| ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances |
| ~factor_ee~ | ~double[walk_num]~ | out | Electron-electron distances |
# #+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_ee_doc_f(context, walk_num, elec_num, up_num, bord_num, &
b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
double precision , intent(in) :: b_vector(bord_num + 1)
double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num, walk_num)
double precision , intent(in) :: asymp_jasb(2)
double precision , intent(out) :: factor_ee(walk_num)
integer*8 :: i, j, p, ipar, nw
double precision :: x, power_ser, spin_fact
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (bord_num < 0) then
info = QMCKL_INVALID_ARG_4
return
endif
factor_ee = 0.0d0
do nw =1, walk_num
do j = 1, elec_num
do i = 1, j - 1
x = ee_distance_rescaled(i,j,nw)
power_ser = 0.0d0
spin_fact = 1.0d0
ipar = 1
do p = 2, bord_num
x = x * ee_distance_rescaled(i,j,nw)
power_ser = power_ser + b_vector(p + 1) * x
end do
if(j <= up_num .or. i > up_num) then
spin_fact = 0.5d0
ipar = 2
endif
factor_ee(nw) = factor_ee(nw) + spin_fact * b_vector(1) * &
ee_distance_rescaled(i,j,nw) / &
(1.0d0 + b_vector(2) * &
ee_distance_rescaled(i,j,nw)) &
+ power_ser - asymp_jasb(ipar)
end do
end do
end do
end function qmckl_compute_factor_ee_doc_f
#+end_src
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_factor_ee_doc &
(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
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 :: up_num
integer (c_int64_t) , intent(in) , value :: bord_num
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)
real (c_double ) , intent(out) :: factor_ee(walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_ee_doc_f
info = qmckl_compute_factor_ee_doc_f &
(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb, factor_ee)
end function qmckl_compute_factor_ee_doc
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_ee_doc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* asymp_jasb,
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_factor_ee_hpc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* asymp_jasb,
double* const factor_ee );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_factor_ee_hpc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* asymp_jasb,
double* const factor_ee ) {
int ipar;
double x, x1, spin_fact, power_ser;
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (walk_num <= 0) {
return QMCKL_INVALID_ARG_2;
}
if (elec_num <= 0) {
return QMCKL_INVALID_ARG_3;
}
if (bord_num < 0) {
return QMCKL_INVALID_ARG_4;
}
for (int nw = 0; nw < walk_num; ++nw) {
factor_ee[nw] = 0.0; // put init array here.
size_t ishift = nw * elec_num * elec_num;
for (int i = 0; i < elec_num; ++i ) {
for (int j = 0; j < i; ++j) {
x = ee_distance_rescaled[j + i * elec_num + ishift];
x1 = x;
power_ser = 0.0;
spin_fact = 1.0;
ipar = 0; // index of asymp_jasb
for (int p = 1; p < bord_num; ++p) {
x = x * x1;
power_ser += b_vector[p + 1] * x;
}
if(i < up_num || j >= up_num) {
spin_fact = 0.5;
ipar = 1;
}
factor_ee[nw] += spin_fact * b_vector[0] *
x1 / (1.0 + b_vector[1] * x1)
- asymp_jasb[ipar] + power_ser;
}
}
}
return QMCKL_SUCCESS;
}
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_ee (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* asymp_jasb,
double* const factor_ee );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code
qmckl_compute_factor_ee (const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* asymp_jasb,
double* const factor_ee )
{
#ifdef HAVE_HPC
return qmckl_compute_factor_ee_hpc(context, walk_num, elec_num,
up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb,
factor_ee);
#else
return qmckl_compute_factor_ee_doc(context, walk_num, elec_num,
up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb,
factor_ee);
#endif
}
#+end_src
**** Test
#+begin_src python :results output :exports none :noweb yes
import numpy as np
<<jastrow_data>>
<<asymp_jasb>>
factor_ee = 0.0
for i in range(0,elec_num):
for j in range(0,i):
x = ee_distance_rescaled[i][j]
pow_ser = 0.0
spin_fact = 1.0
ipar = 0
for p in range(1,bord_num):
x = x * ee_distance_rescaled[i][j]
pow_ser = pow_ser + b_vector[p + 1] * x
if(i < up_num or j >= up_num):
spin_fact = 0.5
ipar = 1
factor_ee = factor_ee + spin_fact * b_vector[0] * ee_distance_rescaled[i][j] \
/ (1.0 + b_vector[1] * ee_distance_rescaled[i][j]) \
- asymp_jasb[ipar] + pow_ser
print("factor_ee :",factor_ee)
#+end_src
#+RESULTS:
: asym_one : 0.43340325572525706
: asymp_jasb[0] : 0.5323750557252571
: asymp_jasb[1] : 0.31567342786262853
: factor_ee : -4.282760865958113
#+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
double factor_ee[walk_num];
rc = qmckl_check(context,
qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num)
);
// calculate factor_ee
printf("%e\n%e\n\n",factor_ee[0],-4.282760865958113 );
assert(fabs(factor_ee[0]+4.282760865958113) < 1.e-12);
#+end_src
*** Derivative
The derivative of ~factor_ee~ is computed using the ~ee_distance_rescaled~ and
the electron-electron rescaled distances derivatives ~ee_distance_rescaled_deriv_e~.
There are four components, the gradient which has 3 components in the \(x, y, z\)
directions and the laplacian as the last component.
\[ \nabla_i f_\text{ee} = \frac{1}{2}\sum_{j}
\left[\frac{\delta_{ij}^{\uparrow\downarrow} B_0\, \nabla_i
C_{ij}}{(1 - B_1\, C_{ij})^2} + \sum^{n_\text{ord}}_{k=2}
B_k\, k\, C_{ij}^{k-1} \nabla C_{ij} \right] \]
# TODO Formula for Laplacian
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_factor_ee_deriv_e(qmckl_context context,
double* const factor_ee_deriv_e,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_factor_ee_deriv_e(qmckl_context context,
double* const factor_ee_deriv_e,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_jastrow_factor_ee_deriv_e(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = ctx->electron.walker.num * 4 * ctx->electron.num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_ee_deriv_e",
"Array too small. Expected 4*walk_num*elec_num");
}
memcpy(factor_ee_deriv_e, ctx->jastrow.factor_ee_deriv_e, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_factor_ee_deriv_e(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_factor_ee_deriv_e(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_provide_jastrow_factor_ee_deriv_e",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
if (!ctx->jastrow.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_jastrow_factor_ee_deriv_e",
NULL);
}
/* Check if ee rescaled distance is provided */
rc = qmckl_provide_ee_distance_rescaled(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if ee rescaled distance deriv e is provided */
rc = qmckl_provide_ee_distance_rescaled_deriv_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.factor_ee_deriv_e_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.factor_ee_deriv_e != NULL) {
rc = qmckl_free(context, ctx->jastrow.factor_ee_deriv_e);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_jastrow_factor_ee_deriv_e",
"Unable to free ctx->jastrow.factor_ee_deriv_e");
}
ctx->jastrow.factor_ee_deriv_e = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.factor_ee_deriv_e == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.walker.num * 4 * ctx->electron.num * sizeof(double);
double* factor_ee_deriv_e = (double*) qmckl_malloc(context, mem_info);
if (factor_ee_deriv_e == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_jastrow_factor_ee_deriv_e",
NULL);
}
ctx->jastrow.factor_ee_deriv_e = factor_ee_deriv_e;
}
rc = qmckl_compute_factor_ee_deriv_e(context,
ctx->electron.walker.num,
ctx->electron.num,
ctx->electron.up_num,
ctx->jastrow.bord_num,
ctx->jastrow.b_vector,
ctx->jastrow.ee_distance_rescaled,
ctx->jastrow.ee_distance_rescaled_deriv_e,
ctx->jastrow.factor_ee_deriv_e);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.factor_ee_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_factor_ee_deriv_e
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_ee_deriv_e_args
| Variable | Type | In/Out | Description |
|--------------------------------+-------------------------------------------+--------+-----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~up_num~ | ~int64_t~ | in | Number of alpha electrons |
| ~bord_num~ | ~int64_t~ | in | Number of coefficients |
| ~b_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
| ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances |
| ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
context, walk_num, elec_num, up_num, bord_num, &
b_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, &
factor_ee_deriv_e) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
double precision , intent(in) :: b_vector(bord_num + 1)
double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num)
double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) !TODO
double precision , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num)
integer*8 :: i, j, p, nw, ii
double precision :: x, spin_fact, y
double precision :: den, invden, invden2, invden3, xinv
double precision :: lap1, lap2, lap3, third
double precision, dimension(3) :: pow_ser_g
double precision, dimension(4) :: dx
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (bord_num < 0) then
info = QMCKL_INVALID_ARG_4
return
endif
factor_ee_deriv_e = 0.0d0
third = 1.0d0 / 3.0d0
do nw =1, walk_num
do j = 1, elec_num
do i = 1, elec_num
x = ee_distance_rescaled(i,j,nw)
if(abs(x) < 1.0d-18) cycle
pow_ser_g = 0.0d0
spin_fact = 1.0d0
den = 1.0d0 + b_vector(2) * x
invden = 1.0d0 / den
invden2 = invden * invden
invden3 = invden2 * invden
xinv = 1.0d0 / (x + 1.0d-18)
dx(1) = ee_distance_rescaled_deriv_e(1, i, j, nw)
dx(2) = ee_distance_rescaled_deriv_e(2, i, j, nw)
dx(3) = ee_distance_rescaled_deriv_e(3, i, j, nw)
dx(4) = ee_distance_rescaled_deriv_e(4, i, j, nw)
if((i <= up_num .and. j <= up_num ) .OR. &
(i > up_num .and. j > up_num)) then
spin_fact = 0.5d0
endif
lap1 = 0.0d0
lap2 = 0.0d0
lap3 = 0.0d0
do ii = 1, 3
x = ee_distance_rescaled(i, j, nw)
if(abs(x) < 1.0d-18) cycle
do p = 2, bord_num
y = p * b_vector(p + 1) * x
pow_ser_g(ii) = pow_ser_g(ii) + y * dx(ii)
lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii)
lap2 = lap2 + y
x = x * ee_distance_rescaled(i, j, nw)
end do
lap3 = lap3 - 2.0d0 * b_vector(2) * dx(ii) * dx(ii)
factor_ee_deriv_e( j, ii, nw) = factor_ee_deriv_e( j, ii, nw) &
+ spin_fact * b_vector(1) * dx(ii) * invden2 + pow_ser_g(ii)
end do
ii = 4
lap2 = lap2 * dx(ii) * third
lap3 = lap3 + den * dx(ii)
lap3 = lap3 * (spin_fact * b_vector(1) * invden3)
factor_ee_deriv_e( j, ii, nw) = factor_ee_deriv_e( j, ii, nw) + lap1 + lap2 + lap3
end do
end do
end do
end function qmckl_compute_factor_ee_deriv_e_doc_f
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e,
double* const factor_ee_deriv_e ) {
double pow_ser_g[3];
double dx[4];
double x, spin_fact, y;
double den, invden, invden2, invden3, xinv;
double lap1, lap2, lap3, third;
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (walk_num <= 0) {
return QMCKL_INVALID_ARG_2;
}
if (elec_num <= 0) {
return QMCKL_INVALID_ARG_3;
}
if (bord_num < 0) {
return QMCKL_INVALID_ARG_4;
}
for (int nw = 0; nw < walk_num; ++nw) {
for (int ii = 0; ii < 4; ++ii) {
for (int j = 0; j < elec_num; ++j) {
factor_ee_deriv_e[j + ii * elec_num + nw * elec_num * 4] = 0.0;
}
}
}
third = 1.0 / 3.0;
for (int nw = 0; nw < walk_num; ++nw) {
for (int i = 0; i < elec_num; ++i) {
for (int j = 0; j < elec_num; ++j) {
x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
if (fabs(x) < 1.0e-18) continue;
for (int ii = 0; ii < 3; ++ii){
pow_ser_g[ii] = 0.0;
}
spin_fact = 1.0;
den = 1.0 + b_vector[1] * x;
invden = 1.0 / den;
invden2 = invden * invden;
invden3 = invden2 * invden;
xinv = 1.0 / (x + 1.0e-18);
dx[0] = ee_distance_rescaled_deriv_e[0 \
+ j * 4 + i * 4 * elec_num \
+ nw * 4 * elec_num * elec_num];
dx[1] = ee_distance_rescaled_deriv_e[1 \
+ j * 4 + i * 4 * elec_num \
+ nw * 4 * elec_num * elec_num];
dx[2] = ee_distance_rescaled_deriv_e[2 \
+ j * 4 + i * 4 * elec_num \
+ nw * 4 * elec_num * elec_num];
dx[3] = ee_distance_rescaled_deriv_e[3 \
+ j * 4 + i * 4 * elec_num \
+ nw * 4 * elec_num * elec_num];
if((i <= (up_num-1) && j <= (up_num-1) ) || (i > (up_num-1) && j > (up_num-1))) {
spin_fact = 0.5;
}
lap1 = 0.0;
lap2 = 0.0;
lap3 = 0.0;
for (int ii = 0; ii < 3; ++ii) {
x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
if (fabs(x) < 1.0e-18) continue;
for (int p = 2; p < bord_num+1; ++p) {
y = p * b_vector[(p-1) + 1] * x;
pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii];
lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii];
lap2 = lap2 + y;
x = x * ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
}
lap3 = lap3 - 2.0 * b_vector[1] * dx[ii] * dx[ii];
factor_ee_deriv_e[i + ii * elec_num + nw * elec_num * 4 ] += \
+ spin_fact * b_vector[0] * dx[ii] * invden2 \
+ pow_ser_g[ii] ;
}
int ii = 3;
lap2 = lap2 * dx[ii] * third;
lap3 = lap3 + den * dx[ii];
lap3 = lap3 * (spin_fact * b_vector[0] * invden3);
factor_ee_deriv_e[i + ii*elec_num + nw * elec_num * 4] += lap1 + lap2 + lap3;
}
}
}
return QMCKL_SUCCESS;
}
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_ee_deriv_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e,
double* const factor_ee_deriv_e );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_factor_ee_deriv_e_doc")
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
(context, &
walk_num, &
elec_num, &
up_num, &
bord_num, &
b_vector, &
ee_distance_rescaled, &
ee_distance_rescaled_deriv_e, &
factor_ee_deriv_e) &
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 :: up_num
integer (c_int64_t) , intent(in) , value :: bord_num
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) :: ee_distance_rescaled_deriv_e(elec_num,elec_num,4,walk_num)
real (c_double ) , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_doc_f
info = qmckl_compute_factor_ee_deriv_e_doc_f &
(context, &
walk_num, &
elec_num, &
up_num, &
bord_num, &
b_vector, &
ee_distance_rescaled, &
ee_distance_rescaled_deriv_e, &
factor_ee_deriv_e)
end function qmckl_compute_factor_ee_deriv_e_doc
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e,
double* const factor_ee_deriv_e );
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_factor_ee_deriv_e_doc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e,
double* const factor_ee_deriv_e );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_factor_ee_deriv_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e,
double* const factor_ee_deriv_e ) {
#ifdef HAVE_HPC
return qmckl_compute_factor_ee_deriv_e_hpc(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e );
#else
return qmckl_compute_factor_ee_deriv_e_doc(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e );
#endif
}
#+end_src
**** Test
#+begin_src python :results output :exports none :noweb yes
import numpy as np
<<jastrow_data>>
<<asymp_jasb>>
kappa = 1.0
elec_coord = np.array(elec_coord)[0]
elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float)
for i in range(elec_num):
for j in range(elec_num):
elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j])
elec_dist_deriv_e = np.zeros(shape=(4,elec_num, elec_num),dtype=float)
for j in range(elec_num):
for i in range(elec_num):
rij_inv = 1.0 / elec_dist[i, j]
for ii in range(3):
elec_dist_deriv_e[ii, i, j] = (elec_coord[j][ii] - elec_coord[i][ii]) * rij_inv
elec_dist_deriv_e[3, i, j] = 2.0 * rij_inv
elec_dist_deriv_e[:, j, j] = 0.0
ee_distance_rescaled_deriv_e = np.zeros(shape=(4,elec_num,elec_num),dtype=float)
for j in range(elec_num):
for i in range(elec_num):
f = 1.0 - kappa * ee_distance_rescaled[i][j]
for ii in range(4):
ee_distance_rescaled_deriv_e[ii][i][j] = elec_dist_deriv_e[ii][i][j]
ee_distance_rescaled_deriv_e[3][i][j] = ee_distance_rescaled_deriv_e[3][i][j] + \
(-kappa * ee_distance_rescaled_deriv_e[0][i][j] * ee_distance_rescaled_deriv_e[0][i][j]) + \
(-kappa * ee_distance_rescaled_deriv_e[1][i][j] * ee_distance_rescaled_deriv_e[1][i][j]) + \
(-kappa * ee_distance_rescaled_deriv_e[2][i][j] * ee_distance_rescaled_deriv_e[2][i][j])
for ii in range(4):
ee_distance_rescaled_deriv_e[ii][i][j] = ee_distance_rescaled_deriv_e[ii][i][j] * f
third = 1.0 / 3.0
factor_ee_deriv_e = np.zeros(shape=(4,elec_num),dtype=float)
dx = np.zeros(shape=(4),dtype=float)
pow_ser_g = np.zeros(shape=(4),dtype=float)
for j in range(elec_num):
for i in range(elec_num):
x = ee_distance_rescaled[j][i]
if abs(x) < 1e-18:
continue
pow_ser_g = np.zeros(shape=(4),dtype=float)
spin_fact = 1.0
den = 1.0 + b_vector[1] * ee_distance_rescaled[j][i]
invden = 1.0 / den
invden2 = invden * invden
invden3 = invden2 * invden
xinv = 1.0 / (ee_distance_rescaled[j][i] + 1.0E-18)
ipar = 1
for ii in range(4):
dx[ii] = ee_distance_rescaled_deriv_e[ii][j][i]
if((i <= (up_num-1) and j <= (up_num-1) ) or \
(i > (up_num-1) and j > (up_num-1))):
spin_fact = 0.5
lap1 = 0.0
lap2 = 0.0
lap3 = 0.0
for ii in range(3):
x = ee_distance_rescaled[j][i]
if x < 1e-18:
continue
for p in range(2,bord_num+1):
y = p * b_vector[(p-1) + 1] * x
pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii]
lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii]
lap2 = lap2 + y
x = x * ee_distance_rescaled[j][i]
lap3 = lap3 - 2.0 * b_vector[1] * dx[ii] * dx[ii]
factor_ee_deriv_e[ii][j] = factor_ee_deriv_e[ii][j] + spin_fact * b_vector[0] * \
dx[ii] * invden2 + pow_ser_g[ii]
ii = 3
lap2 = lap2 * dx[ii] * third
lap3 = lap3 + den * dx[ii]
lap3 = lap3 * (spin_fact * b_vector[0] * invden3)
factor_ee_deriv_e[ii][j] = factor_ee_deriv_e[ii][j] + lap1 + lap2 + lap3
print("factor_ee_deriv_e[0][0]:",factor_ee_deriv_e[0][0])
print("factor_ee_deriv_e[1][0]:",factor_ee_deriv_e[1][0])
print("factor_ee_deriv_e[2][0]:",factor_ee_deriv_e[2][0])
print("factor_ee_deriv_e[3][0]:",factor_ee_deriv_e[3][0])
#+end_src
#+RESULTS:
: asym_one : 0.43340325572525706
: asymp_jasb[0] : 0.5323750557252571
: asymp_jasb[1] : 0.31567342786262853
: factor_ee_deriv_e[0][0]: 0.16364894652107934
: factor_ee_deriv_e[1][0]: -0.6927548119830084
: factor_ee_deriv_e[2][0]: 0.073267755223968
: factor_ee_deriv_e[3][0]: 1.5111672803213185
#+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
// calculate factor_ee_deriv_e
double factor_ee_deriv_e[walk_num][4][elec_num];
rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]),walk_num*4*elec_num);
// check factor_ee_deriv_e
assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
#+end_src
*** Electron-electron rescaled distances ~ee_distance_rescaled~ stores the matrix of the rescaled distances between all
pairs of electrons:
\[
C_{ij} = \frac{ 1 - e^{-\kappa r_{ij}}}{\kappa}
\]
where \(r_{ij}\) is the matrix of electron-electron distances.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_jastrow_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_jastrow_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_ee_distance_rescaled(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walker.num;
memcpy(distance_rescaled, ctx->jastrow.ee_distance_rescaled, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Compute if necessary */
if (ctx->electron.walker.point.date > ctx->jastrow.ee_distance_rescaled_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.ee_distance_rescaled != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.ee_distance_rescaled);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_ee_distance_rescaled",
"Unable to free ctx->jastrow.ee_distance_rescaled");
}
ctx->jastrow.ee_distance_rescaled = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.ee_distance_rescaled == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.num * ctx->electron.num *
ctx->electron.walker.num * sizeof(double);
double* ee_distance_rescaled = (double*) qmckl_malloc(context, mem_info);
if (ee_distance_rescaled == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_ee_distance_rescaled",
NULL);
}
ctx->jastrow.ee_distance_rescaled = ee_distance_rescaled;
}
qmckl_exit_code rc =
qmckl_compute_ee_distance_rescaled(context,
ctx->electron.num,
ctx->jastrow.rescale_factor_ee,
ctx->electron.walker.num,
ctx->electron.walker.point.coord.data,
ctx->jastrow.ee_distance_rescaled);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.ee_distance_rescaled_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_ee_distance_rescaled
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_ee_distance_rescaled_args
| Variable | Type | In/Out | Description |
|---------------------+----------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_ee, walk_num, &
coord, ee_distance_rescaled) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: elec_num
double precision , intent(in) :: rescale_factor_ee
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: coord(elec_num,walk_num,3)
double precision , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
integer*8 :: k
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
do k=1,walk_num
info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, elec_num, &
coord(1,k,1), elec_num * walk_num, &
coord(1,k,1), elec_num * walk_num, &
ee_distance_rescaled(1,1,k), elec_num, rescale_factor_ee)
if (info /= QMCKL_SUCCESS) then
exit
endif
end do
end function qmckl_compute_ee_distance_rescaled_f
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
qmckl_exit_code qmckl_compute_ee_distance_rescaled (
const qmckl_context context,
const int64_t elec_num,
const double rescale_factor_ee,
const int64_t walk_num,
const double* coord,
double* const ee_distance_rescaled );
#+end_src
#+CALL: generate_c_interface(table=qmckl_ee_distance_rescaled_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_ee_distance_rescaled &
(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled) &
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 :: elec_num
real (c_double ) , intent(in) , value :: rescale_factor_ee
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: coord(elec_num,3,walk_num)
real (c_double ) , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_ee_distance_rescaled_f
info = qmckl_compute_ee_distance_rescaled_f &
(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled)
end function qmckl_compute_ee_distance_rescaled
#+end_src
**** Test
#+begin_src python :results output :exports none
import numpy as np
kappa = 1.0
elec_1_w1 = np.array( [-0.250655104764153, 0.503070975550133 , -0.166554344502303])
elec_2_w1 = np.array( [-0.587812193472177, -0.128751981129274 , 0.187773606533075])
elec_5_w1 = np.array( [-0.127732483187947, -0.138975497694196 , -8.669850480215846E-002])
elec_6_w1 = np.array( [-0.232271834949124, -1.059321673434182E-002 , -0.504862241464867])
print ( "[0][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w1-elec_1_w1)) )/kappa )
print ( "[0][1] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w1-elec_2_w1)) )/kappa )
print ( "[1][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_2_w1-elec_1_w1)) )/kappa )
print ( "[5][5] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_5_w1-elec_5_w1)) )/kappa )
print ( "[5][6] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_5_w1-elec_6_w1)) )/kappa )
print ( "[6][5] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_6_w1-elec_5_w1)) )/kappa )
#+end_src
#+RESULTS:
: [0][0] : 0.0
: [0][1] : 0.5502278003524018
: [1][0] : 0.5502278003524018
: [5][5] : 0.0
: [5][6] : 0.3622098222364193
: [6][5] : 0.3622098222364193
#+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context));
double ee_distance_rescaled[walk_num * elec_num * elec_num];
rc = qmckl_get_jastrow_ee_distance_rescaled(context, ee_distance_rescaled);
// (e1,e2,w)
// (0,0,0) == 0.
assert(ee_distance_rescaled[0] == 0.);
// (1,0,0) == (0,1,0)
assert(ee_distance_rescaled[1] == ee_distance_rescaled[elec_num]);
// value of (1,0,0)
assert(fabs(ee_distance_rescaled[1]-0.5502278003524018) < 1.e-12);
// (0,0,1) == 0.
assert(ee_distance_rescaled[5*elec_num + 5] == 0.);
// (1,0,1) == (0,1,1)
assert(ee_distance_rescaled[5*elec_num+6] == ee_distance_rescaled[6*elec_num+5]);
// value of (1,0,1)
assert(fabs(ee_distance_rescaled[5*elec_num+6]-0.3622098222364193) < 1.e-12);
#+end_src
*** Electron-electron rescaled distance gradients and Laplacian with respect to electron coordinates
The rescaled distances, represented by $C_{ij} = (1 - e^{-\kappa_\text{e} r_{ij}})/\kappa_\text{e}$
are differentiated with respect to the electron coordinates.
This information is stored in the tensor ~ee_distance_rescaled_deriv_e~. The initial three sequential
elements of this three-dimensional tensor provide the $x$, $y$, and $z$
direction derivatives, while the fourth index corresponds to the Laplacian.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_jastrow_ee_distance_rescaled_deriv_e(qmckl_context context, double* const distance_rescaled_deriv_e);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_jastrow_ee_distance_rescaled_deriv_e(qmckl_context context, double* const distance_rescaled_deriv_e)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_ee_distance_rescaled_deriv_e(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
size_t sze = 4 * ctx->electron.num * ctx->electron.num * ctx->electron.walker.num;
memcpy(distance_rescaled_deriv_e, ctx->jastrow.ee_distance_rescaled_deriv_e, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Compute if necessary */
if (ctx->electron.walker.point.date > ctx->jastrow.ee_distance_rescaled_deriv_e_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.ee_distance_rescaled_deriv_e != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.ee_distance_rescaled_deriv_e);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_ee_distance_rescaled_deriv_e",
"Unable to free ctx->jastrow.ee_distance_rescaled_deriv_e");
}
ctx->jastrow.ee_distance_rescaled_deriv_e = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.ee_distance_rescaled_deriv_e == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = 4 * ctx->electron.num * ctx->electron.num *
ctx->electron.walker.num * sizeof(double);
double* ee_distance_rescaled_deriv_e = (double*) qmckl_malloc(context, mem_info);
if (ee_distance_rescaled_deriv_e == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_ee_distance_rescaled_deriv_e",
NULL);
}
ctx->jastrow.ee_distance_rescaled_deriv_e = ee_distance_rescaled_deriv_e;
}
qmckl_exit_code rc =
qmckl_compute_ee_distance_rescaled_deriv_e(context,
ctx->electron.num,
ctx->jastrow.rescale_factor_ee,
ctx->electron.walker.num,
ctx->electron.walker.point.coord.data,
ctx->jastrow.ee_distance_rescaled_deriv_e);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.ee_distance_rescaled_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_ee_distance_rescaled_deriv_e
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_ee_distance_rescaled_deriv_e_args
| Variable | Type | In/Out | Description |
|-----------------------+-------------------------------------------+--------+-------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
| ~ee_distance_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_ee, walk_num, &
coord, ee_distance_rescaled_deriv_e) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: elec_num
double precision , intent(in) :: rescale_factor_ee
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: coord(elec_num,walk_num,3)
double precision , intent(out) :: ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)
integer*8 :: k
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
do k=1,walk_num
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, elec_num, &
coord(1,k,1), elec_num*walk_num, &
coord(1,k,1), elec_num*walk_num, &
ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_ee)
if (info /= QMCKL_SUCCESS) then
exit
endif
end do
end function qmckl_compute_ee_distance_rescaled_deriv_e_f
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
qmckl_exit_code qmckl_compute_ee_distance_rescaled_deriv_e (
const qmckl_context context,
const int64_t elec_num,
const double rescale_factor_ee,
const int64_t walk_num,
const double* coord,
double* const ee_distance_rescaled_deriv_e );
#+end_src
#+CALL: generate_c_interface(table=qmckl_ee_distance_rescaled_deriv_e_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_ee_distance_rescaled_deriv_e &
(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled_deriv_e) &
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 :: elec_num
real (c_double ) , intent(in) , value :: rescale_factor_ee
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: coord(elec_num,3,walk_num)
real (c_double ) , intent(out) :: ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_ee_distance_rescaled_deriv_e_f
info = qmckl_compute_ee_distance_rescaled_deriv_e_f &
(context, elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled_deriv_e)
end function qmckl_compute_ee_distance_rescaled_deriv_e
#+end_src
**** Test
#+begin_src python :results output :exports none
import numpy as np
# TODO
#+end_src
#+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context));
double ee_distance_rescaled_deriv_e[4 * walk_num * elec_num * elec_num];
rc = qmckl_get_jastrow_ee_distance_rescaled_deriv_e(context, ee_distance_rescaled_deriv_e);
// TODO: Get exact values
//// (e1,e2,w)
//// (0,0,0) == 0.
//assert(ee_distance[0] == 0.);
//
//// (1,0,0) == (0,1,0)
//assert(ee_distance[1] == ee_distance[elec_num]);
//
//// value of (1,0,0)
//assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);
//
//// (0,0,1) == 0.
//assert(ee_distance[elec_num*elec_num] == 0.);
//
//// (1,0,1) == (0,1,1)
//assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
//
//// value of (1,0,1)
//assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
#+end_src
** Electron-nucleus component
*** Asymptotic component for
Calculate the asymptotic component ~asymp_jasa~ to be substracted 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~.
\[
J_{\text{en}}^{\infty \alpha} = \frac{a_1 \kappa_\alpha^{-1}}{1 + a_2 \kappa_\alpha^{-1}}
\]
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_asymp_jasa(qmckl_context context,
double* const asymp_jasa,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_asymp_jasa(qmckl_context context,
double* const asymp_jasa,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_get_jastrow_asymp_jasa",
NULL);
}
/* Provided in finalize_jastrow */
/*
qmckl_exit_code rc;
rc = qmckl_provide_jastrow_asymp_jasa(context);
if(rc != QMCKL_SUCCESS) return rc;
*/
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = ctx->jastrow.type_nucl_num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_asymp_jasa",
"Array too small. Expected nucleus.num");
}
memcpy(asymp_jasa, ctx->jastrow.asymp_jasa, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
***** Fortran interface
#+begin_src f90 :tangle (eval fh_func) :comments org
interface
integer(qmckl_exit_code) function qmckl_get_jastrow_asymp_jasa(context, &
asymp_jasa, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(out) :: asymp_jasa(size_max)
end function qmckl_get_jastrow_asymp_jasa
end interface
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_asymp_jasa(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_asymp_jasa(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_provide_jastrow_asymp_jasa",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
if (!ctx->jastrow.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_jastrow_asymp_jasa",
NULL);
}
/* Compute if necessary */
if (ctx->date > ctx->jastrow.asymp_jasa_date) {
/* Allocate array */
if (ctx->jastrow.asymp_jasa == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->jastrow.type_nucl_num * sizeof(double);
double* asymp_jasa = (double*) qmckl_malloc(context, mem_info);
if (asymp_jasa == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_asymp_jasa",
NULL);
}
ctx->jastrow.asymp_jasa = asymp_jasa;
}
rc = qmckl_compute_jastrow_asymp_jasa(context,
ctx->jastrow.aord_num,
ctx->jastrow.type_nucl_num,
ctx->jastrow.a_vector,
ctx->jastrow.rescale_factor_en,
ctx->jastrow.asymp_jasa);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.asymp_jasa_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_jastrow_asymp_jasa
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_asymp_jasa_args
| Variable | Type | In/Out | Description |
|---------------------+-------------------------------------+--------+----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~aord_num~ | ~int64_t~ | in | Order of the polynomial |
| ~type_nucl_num~ | ~int64_t~ | in | Number of nucleus types |
| ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | Values of a |
| ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | Electron nucleus distances |
| ~asymp_jasa~ | ~double[type_nucl_num]~ | out | Asymptotic value |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_jastrow_asymp_jasa_f(context, aord_num, type_nucl_num, a_vector, &
rescale_factor_en, asymp_jasa) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: aord_num
integer*8 , intent(in) :: type_nucl_num
double precision , intent(in) :: a_vector(aord_num + 1, type_nucl_num)
double precision , intent(in) :: rescale_factor_en(type_nucl_num)
double precision , intent(out) :: asymp_jasa(type_nucl_num)
integer*8 :: i, j, p
double precision :: kappa_inv, x, asym_one
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (aord_num < 0) then
info = QMCKL_INVALID_ARG_2
return
endif
do i=1,type_nucl_num
kappa_inv = 1.0d0 / rescale_factor_en(i)
asymp_jasa(i) = a_vector(1,i) * kappa_inv / (1.0d0 + a_vector(2,i) * kappa_inv)
x = kappa_inv
do p = 2, aord_num
x = x * kappa_inv
asymp_jasa(i) = asymp_jasa(i) + a_vector(p+1, i) * x
end do
end do
end function qmckl_compute_jastrow_asymp_jasa_f
#+end_src
#+CALL: generate_c_interface(table=qmckl_asymp_jasa_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_jastrow_asymp_jasa &
(context, aord_num, type_nucl_num, a_vector, rescale_factor_en, asymp_jasa) &
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 :: aord_num
integer (c_int64_t) , intent(in) , value :: type_nucl_num
real (c_double ) , intent(in) :: a_vector(aord_num+1,type_nucl_num)
real (c_double ) , intent(in) :: rescale_factor_en(type_nucl_num)
real (c_double ) , intent(out) :: asymp_jasa(type_nucl_num)
integer(c_int32_t), external :: qmckl_compute_jastrow_asymp_jasa_f
info = qmckl_compute_jastrow_asymp_jasa_f &
(context, aord_num, type_nucl_num, a_vector, rescale_factor_en, asymp_jasa)
end function qmckl_compute_jastrow_asymp_jasa
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
/*
qmckl_exit_code qmckl_compute_jastrow_asymp_jasa (
const qmckl_context context,
const int64_t aord_num,
const int64_t type_nucl_num,
const double* a_vector,
double* const rescale_factor_en,
double* const asymp_jasa ) {
if (context == QMCKL_NULL_CONTEXT){
return QMCKL_INVALID_CONTEXT;
}
if (aord_num < 0) {
return QMCKL_INVALID_ARG_2;
}
for (int i = 0 ; i <= type_nucl_num; ++i) {
const double kappa_inv = 1.0 / rescale_factor_en[i];
asymp_jasa[i] = a_vector[aord_num*i] * kappa_inv / (1.0 + a_vector[1 + aord_num*i] * kappa_inv);
double x = kappa_inv;
for (int p = 1; p < aord_num; ++p){
x *= kappa_inv;
asymp_jasa[i] = asymp_jasa[i] + a_vector[p + 1 + aord_num*i] * x;
}
}
return QMCKL_SUCCESS;
}
*/
#+end_src
#+CALL: generate_c_header(table=qmckl_asymp_jasa_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_jastrow_asymp_jasa (
const qmckl_context context,
const int64_t aord_num,
const int64_t type_nucl_num,
const double* a_vector,
const double* rescale_factor_en,
double* const asymp_jasa );
#+end_src
**** Test
#+name: asymp_jasa
#+begin_src python :results output :exports none :noweb yes
import numpy as np
<<jastrow_data>>
asymp_jasa = a_vector[0] * kappa_inv / (1.0 + a_vector[1]*kappa_inv)
x = kappa_inv
for p in range(1,aord_num):
x = x * kappa_inv
asymp_jasa += a_vector[p + 1] * x
print("asymp_jasa[i] : ", asymp_jasa)
#+end_src
#+RESULTS: asymp_jasa
: asymp_jasa[i] : [-0.548554]
#+begin_src c :tangle (eval c_test)
double asymp_jasa[2];
rc = qmckl_get_jastrow_asymp_jasa(context, asymp_jasa, type_nucl_num);
// calculate asymp_jasb
printf("%e %e\n", asymp_jasa[0], -0.548554);
assert(fabs(-0.548554 - asymp_jasa[0]) < 1.e-12);
#+end_src
*** Electron-nucleus component
Calculate the electron-electron jastrow component ~factor_en~ using the ~a_vector~
coeffecients and the electron-nucleus rescaled distances ~en_distance_rescaled~.
\[
f_{\alpha}(R_{i\alpha}) = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{N^\alpha_{\text{ord}}}_{k}A_k C_{ij}^k \right\}
\]
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_factor_en(qmckl_context context,
double* const factor_en,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_factor_en(qmckl_context context,
double* const factor_en,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_get_jastrow_factor_en",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
qmckl_exit_code rc;
rc = qmckl_provide_jastrow_factor_en(context);
if (rc != QMCKL_SUCCESS) return rc;
int64_t sze=ctx->electron.walker.num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_en",
"Array too small. Expected walker.num");
}
memcpy(factor_en, ctx->jastrow.factor_en, sze*sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
***** Fortran interface
#+begin_src f90 :tangle (eval fh_func) :comments org
interface
integer(qmckl_exit_code) function qmckl_get_jastrow_factor_en (context, &
factor_en, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(out) :: factor_en(size_max)
end function qmckl_get_jastrow_factor_en
end interface
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_factor_en(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_factor_en(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_provide_jastrow_factor_en",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
if (!ctx->jastrow.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_jastrow_factor_en",
NULL);
}
/* Check if en rescaled distance is provided */
rc = qmckl_provide_en_distance_rescaled(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Provided in finalize_jastrow */
/*
rc = qmckl_provide_jastrow_asymp_jasa(context);
if(rc != QMCKL_SUCCESS) return rc;
*/
/* Compute if necessary */
if (ctx->date > ctx->jastrow.factor_en_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.factor_en != NULL) {
rc = qmckl_free(context, ctx->jastrow.factor_en);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_jastrow_factor_en",
"Unable to free ctx->jastrow.factor_en");
}
ctx->jastrow.factor_en = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.factor_en == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.walker.num * sizeof(double);
double* factor_en = (double*) qmckl_malloc(context, mem_info);
if (factor_en == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_jastrow_factor_en",
NULL);
}
ctx->jastrow.factor_en = factor_en;
}
rc = qmckl_compute_factor_en(context,
ctx->electron.walker.num,
ctx->electron.num,
ctx->nucleus.num,
ctx->jastrow.type_nucl_num,
ctx->jastrow.type_nucl_vector,
ctx->jastrow.aord_num,
ctx->jastrow.a_vector,
ctx->jastrow.en_distance_rescaled,
ctx->jastrow.asymp_jasa,
ctx->jastrow.factor_en);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.factor_en_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_factor_en
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_en_args
| Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
| ~aord_num~ | ~int64_t~ | in | Number of coefficients |
| ~a_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~asymp_jasa~ | ~double[type_nucl_num]~ | in | Type of nuclei |
| ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_en_f( &
context, walk_num, elec_num, nucl_num, type_nucl_num, &
type_nucl_vector, aord_num, a_vector, &
en_distance_rescaled, asymp_jasa, factor_en) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(nucl_num)
double precision , intent(in) :: a_vector(aord_num + 1, type_nucl_num)
double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
double precision , intent(in) :: asymp_jasa(type_nucl_num)
double precision , intent(out) :: factor_en(walk_num)
integer*8 :: i, a, p, nw
double precision :: x, power_ser
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (aord_num < 0) then
info = QMCKL_INVALID_ARG_7
return
endif
do nw =1, walk_num
factor_en(nw) = 0.0d0
do a = 1, nucl_num
do i = 1, elec_num
x = en_distance_rescaled(i, a, nw)
factor_en(nw) = factor_en(nw) + a_vector(1, type_nucl_vector(a)) * x / &
(1.0d0 + a_vector(2, type_nucl_vector(a)) * x) - asymp_jasa(type_nucl_vector(a))
do p = 2, aord_num
x = x * en_distance_rescaled(i, a, nw)
factor_en(nw) = factor_en(nw) + a_vector(p + 1, type_nucl_vector(a)) * x
end do
end do
end do
end do
end function qmckl_compute_factor_en_f
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_en_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_factor_en &
(context, &
walk_num, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
aord_num, &
a_vector, &
en_distance_rescaled, &
asymp_jasa, &
factor_en) &
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(nucl_num)
integer (c_int64_t) , intent(in) , value :: aord_num
real (c_double ) , intent(in) :: a_vector(type_nucl_num,aord_num+1)
real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
real (c_double ) , intent(in) :: asymp_jasa(type_nucl_num)
real (c_double ) , intent(out) :: factor_en(walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_en_f
info = qmckl_compute_factor_en_f &
(context, &
walk_num, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
aord_num, &
a_vector, &
en_distance_rescaled, &
asymp_jasa, &
factor_en)
end function qmckl_compute_factor_en
#+end_src
#+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,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
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;
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (walk_num <= 0) {
return QMCKL_INVALID_ARG_2;
}
if (elec_num <= 0) {
return QMCKL_INVALID_ARG_3;
}
if (nucl_num <= 0) {
return QMCKL_INVALID_ARG_4;
}
if (type_nucl_num <= 0) {
return QMCKL_INVALID_ARG_5;
}
if (type_nucl_vector == NULL) {
return QMCKL_INVALID_ARG_6;
}
if (aord_num < 0) {
return QMCKL_INVALID_ARG_7;
}
if (a_vector == NULL) {
return QMCKL_INVALID_ARG_8;
}
if (en_distance_rescaled == NULL) {
return QMCKL_INVALID_ARG_9;
}
if (factor_en == NULL) {
return QMCKL_INVALID_ARG_10;
}
for (int nw = 0; nw < walk_num; ++nw ) {
// init array
factor_en[nw] = 0.0;
for (int a = 0; a < nucl_num; ++a ) {
for (int i = 0; i < elec_num; ++i ) {
x = en_distance_rescaled[i + a * elec_num + nw * (elec_num * nucl_num)];
x1 = x;
power_ser = 0.0;
for (int p = 2; p < aord_num+1; ++p) {
x = x * x1;
power_ser = power_ser + a_vector[p+ (type_nucl_vector[a]-1) * aord_num] * x;
}
factor_en[nw] = factor_en[nw] + a_vector[0 + (type_nucl_vector[a]-1)*aord_num] * x1 / \
(1.0 + a_vector[1 + (type_nucl_vector[a]-1) * aord_num] * x1) + \
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"))
#+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,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const int64_t aord_num,
const double* a_vector,
const double* en_distance_rescaled,
const double* asymp_jasa,
double* const factor_en );
#+end_src
**** Test
#+begin_src python :results output :exports none :noweb yes
import numpy as np
<<jastrow_data>>
<<asymp_jasa>>
factor_en = 0.0
for a in range(0,nucl_num):
for i in range(0,elec_num):
x = en_distance_rescaled[i][a]
pow_ser = 0.0
for p in range(2,aord_num+1):
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] * 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:
: asymp_jasa[i] : [-0.548554]
: factor_en : 5.1052574308112755
#+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
double factor_en[walk_num];
rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
// calculate factor_en
assert(fabs(5.1052574308112755 - factor_en[0]) < 1.e-12);
#+end_src
*** Derivative
Calculate the electron-electron jastrow component ~factor_en_deriv_e~ derivative
with respect to the electron coordinates using the ~en_distance_rescaled~ and ~en_distance_rescaled_deriv_e~ which are already calculated previously.
TODO: write equations.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context,
double* const factor_en_deriv_e,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context,
double* const factor_en_deriv_e,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_jastrow_factor_en_deriv_e(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = ctx->electron.walker.num * 4 * ctx->electron.num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_en_deriv_e",
"Array too small. Expected 4*walker.num*elec_num");
}
memcpy(factor_en_deriv_e, ctx->jastrow.factor_en_deriv_e, sze*sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_factor_en_deriv_e(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_factor_en_deriv_e(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_provide_jastrow_factor_en_deriv_e",
NULL);
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
if (!ctx->jastrow.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_jastrow_factor_en_deriv_e",
NULL);
}
/* Check if en rescaled distance is provided */
rc = qmckl_provide_en_distance_rescaled(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_en_distance_rescaled_deriv_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.factor_en_deriv_e_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.factor_en_deriv_e != NULL) {
rc = qmckl_free(context, ctx->jastrow.factor_en_deriv_e);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_jastrow_factor_en_deriv_e",
"Unable to free ctx->jastrow.factor_en_deriv_e");
}
ctx->jastrow.factor_en_deriv_e = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.factor_en_deriv_e == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.walker.num * 4 * ctx->electron.num * sizeof(double);
double* factor_en_deriv_e = (double*) qmckl_malloc(context, mem_info);
if (factor_en_deriv_e == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_jastrow_factor_en_deriv_e",
NULL);
}
ctx->jastrow.factor_en_deriv_e = factor_en_deriv_e;
}
rc = qmckl_compute_factor_en_deriv_e(context,
ctx->electron.walker.num,
ctx->electron.num,
ctx->nucleus.num,
ctx->jastrow.type_nucl_num,
ctx->jastrow.type_nucl_vector,
ctx->jastrow.aord_num,
ctx->jastrow.a_vector,
ctx->jastrow.en_distance_rescaled,
ctx->jastrow.en_distance_rescaled_deriv_e,
ctx->jastrow.factor_en_deriv_e);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.factor_en_deriv_e_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_factor_en_deriv_e
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_en_deriv_e_args
| Variable | Type | In/Out | Description |
|--------------------------------+-------------------------------------------+--------+---------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
| ~aord_num~ | ~int64_t~ | in | Number of coefficients |
| ~a_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | in | Electron-nucleus distance derivatives |
| ~factor_en_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_en_deriv_e_f( &
context, walk_num, elec_num, nucl_num, type_nucl_num, &
type_nucl_vector, aord_num, a_vector, &
en_distance_rescaled, en_distance_rescaled_deriv_e, factor_en_deriv_e) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(nucl_num)
double precision , intent(in) :: a_vector(aord_num + 1, type_nucl_num)
double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
double precision , intent(in) :: en_distance_rescaled_deriv_e(4, elec_num, nucl_num, walk_num)
double precision , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num)
integer*8 :: i, a, p, ipar, nw, ii
double precision :: x, den, invden, invden2, invden3, xinv
double precision :: y, lap1, lap2, lap3, third
double precision, dimension(3) :: power_ser_g
double precision, dimension(4) :: dx
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (aord_num < 0) then
info = QMCKL_INVALID_ARG_7
return
endif
factor_en_deriv_e = 0.0d0
third = 1.0d0 / 3.0d0
do nw =1, walk_num
do a = 1, nucl_num
do i = 1, elec_num
x = en_distance_rescaled(i,a,nw)
if(abs(x) < 1.0d-18) continue
power_ser_g = 0.0d0
den = 1.0d0 + a_vector(2, type_nucl_vector(a)) * x
invden = 1.0d0 / den
invden2 = invden * invden
invden3 = invden2 * invden
xinv = 1.0d0 / x
do ii = 1, 4
dx(ii) = en_distance_rescaled_deriv_e(ii,i,a,nw)
end do
lap1 = 0.0d0
lap2 = 0.0d0
lap3 = 0.0d0
do ii = 1, 3
x = en_distance_rescaled(i, a, nw)
do p = 2, aord_num
y = p * a_vector(p + 1, type_nucl_vector(a)) * x
power_ser_g(ii) = power_ser_g(ii) + y * dx(ii)
lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii)
lap2 = lap2 + y
x = x * en_distance_rescaled(i, a, nw)
end do
lap3 = lap3 - 2.0d0 * a_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii)
factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + a_vector(1, type_nucl_vector(a)) &
,* dx(ii) * invden2 &
+ power_ser_g(ii)
end do
ii = 4
lap2 = lap2 * dx(ii) * third
lap3 = lap3 + den * dx(ii)
lap3 = lap3 * a_vector(1, type_nucl_vector(a)) * invden3
factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + lap1 + lap2 + lap3
end do
end do
end do
end function qmckl_compute_factor_en_deriv_e_f
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_en_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_en_deriv_e (
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,
const int64_t* type_nucl_vector,
const int64_t aord_num,
const double* a_vector,
const double* en_distance_rescaled,
const double* en_distance_rescaled_deriv_e,
double* const factor_en_deriv_e );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_en_deriv_e_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_factor_en_deriv_e &
(context, &
walk_num, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
aord_num, &
a_vector, &
en_distance_rescaled, &
en_distance_rescaled_deriv_e, &
factor_en_deriv_e) &
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(nucl_num)
integer (c_int64_t) , intent(in) , value :: aord_num
real (c_double ) , intent(in) :: a_vector(type_nucl_num,aord_num+1)
real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
real (c_double ) , intent(in) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,4,walk_num)
real (c_double ) , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_en_deriv_e_f
info = qmckl_compute_factor_en_deriv_e_f &
(context, &
walk_num, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
aord_num, &
a_vector, &
en_distance_rescaled, &
en_distance_rescaled_deriv_e, &
factor_en_deriv_e)
end function qmckl_compute_factor_en_deriv_e
#+end_src
**** Test
#+begin_src python :results output :exports none :noweb yes
import numpy as np
<<jastrow_data>>
kappa = 1.0
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 j in range(nucl_num):
elnuc_dist[i, j] = np.linalg.norm(elec_coord[i] - nucl_coord[:,j])
elnuc_dist_deriv_e = np.zeros(shape=(4, elec_num, nucl_num),dtype=float)
for a in range(nucl_num):
for i in range(elec_num):
rij_inv = 1.0 / elnuc_dist[i, a]
for ii in range(3):
elnuc_dist_deriv_e[ii, i, a] = (elec_coord[i][ii] - nucl_coord[ii][a]) * rij_inv
elnuc_dist_deriv_e[3, i, a] = 2.0 * rij_inv
en_distance_rescaled_deriv_e = np.zeros(shape=(4,elec_num,nucl_num),dtype=float)
for a in range(nucl_num):
for i in range(elec_num):
f = 1.0 - kappa * en_distance_rescaled[i][a]
for ii in range(4):
en_distance_rescaled_deriv_e[ii][i][a] = elnuc_dist_deriv_e[ii][i][a]
en_distance_rescaled_deriv_e[3][i][a] = en_distance_rescaled_deriv_e[3][i][a] + \
(-kappa * en_distance_rescaled_deriv_e[0][i][a] * en_distance_rescaled_deriv_e[0][i][a]) + \
(-kappa * en_distance_rescaled_deriv_e[1][i][a] * en_distance_rescaled_deriv_e[1][i][a]) + \
(-kappa * en_distance_rescaled_deriv_e[2][i][a] * en_distance_rescaled_deriv_e[2][i][a])
for ii in range(4):
en_distance_rescaled_deriv_e[ii][i][a] = en_distance_rescaled_deriv_e[ii][i][a] * f
third = 1.0 / 3.0
factor_en_deriv_e = np.zeros(shape=(4,elec_num),dtype=float)
dx = np.zeros(shape=(4),dtype=float)
pow_ser_g = np.zeros(shape=(3),dtype=float)
for a in range(nucl_num):
for i in range(elec_num):
x = en_distance_rescaled[i][a]
if abs(x) < 1e-18:
continue
pow_ser_g = np.zeros(shape=(3),dtype=float)
den = 1.0 + a_vector[1][type_nucl_vector[a]-1] * x
invden = 1.0 / den
invden2 = invden * invden
invden3 = invden2 * invden
xinv = 1.0 / (x + 1.0E-18)
for ii in range(4):
dx[ii] = en_distance_rescaled_deriv_e[ii][i][a]
lap1 = 0.0
lap2 = 0.0
lap3 = 0.0
for ii in range(3):
x = en_distance_rescaled[i][a]
if x < 1e-18:
continue
for p in range(2,aord_num+1):
y = p * a_vector[(p-1) + 1][type_nucl_vector[a]-1] * x
pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii]
lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii]
lap2 = lap2 + y
x = x * en_distance_rescaled[i][a]
lap3 = lap3 - 2.0 * a_vector[1][type_nucl_vector[a]-1] * dx[ii] * dx[ii]
factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + a_vector[0][type_nucl_vector[a]-1] * \
dx[ii] * invden2 + pow_ser_g[ii]
ii = 3
lap2 = lap2 * dx[ii] * third
lap3 = lap3 + den * dx[ii]
lap3 = lap3 * (a_vector[0][type_nucl_vector[a]-1] * invden3)
factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + lap1 + lap2 + lap3
print("factor_en_deriv_e[0][0]:",factor_en_deriv_e[0][0])
print("factor_en_deriv_e[1][0]:",factor_en_deriv_e[1][0])
print("factor_en_deriv_e[2][0]:",factor_en_deriv_e[2][0])
print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
#+end_src
#+RESULTS:
: factor_en_deriv_e[0][0]: 0.11609919541763383
: factor_en_deriv_e[1][0]: -0.23301394780804574
: factor_en_deriv_e[2][0]: 0.17548337641865783
: factor_en_deriv_e[3][0]: -0.9667363412285741
#+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
// calculate factor_en_deriv_e
double factor_en_deriv_e[walk_num][4][elec_num];
rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]),walk_num*4*elec_num);
// check factor_en_deriv_e
assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][1][0]+0.23301394780804574) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12);
#+end_src
*** Electron-nucleus rescaled distances ~en_distance_rescaled~ stores the matrix of the rescaled distances between
electrons and nuclei.
\[
C_{i\alpha} = \frac{ 1 - e^{-\kappa_\alpha R_{i\alpha}}}{\kappa_\alpha}
\]
where \(R_{i\alpha}\) is the matrix of electron-nucleus distances.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, double* distance_rescaled);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, double* distance_rescaled)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_en_distance_rescaled(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num;
memcpy(distance_rescaled, ctx->jastrow.en_distance_rescaled, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
if (!(ctx->nucleus.provided)) {
return QMCKL_NOT_PROVIDED;
}
/* Compute if necessary */
if (ctx->electron.walker.point.date > ctx->jastrow.en_distance_rescaled_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.en_distance_rescaled != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.en_distance_rescaled);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_en_distance_rescaled",
"Unable to free ctx->jastrow.en_distance_rescaled");
}
ctx->jastrow.en_distance_rescaled = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.en_distance_rescaled == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.num * ctx->nucleus.num *
ctx->electron.walker.num * sizeof(double);
double* en_distance_rescaled = (double*) qmckl_malloc(context, mem_info);
if (en_distance_rescaled == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_en_distance_rescaled",
NULL);
}
ctx->jastrow.en_distance_rescaled = en_distance_rescaled;
}
qmckl_exit_code rc =
qmckl_compute_en_distance_rescaled(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,
ctx->nucleus.coord.data,
ctx->jastrow.en_distance_rescaled);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.en_distance_rescaled_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_en_distance_rescaled
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_en_distance_rescaled_args
| Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+-----------------------------------|
| ~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 types of nuclei |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Number of types of nuclei |
| ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | The factor for rescaled distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, type_nucl_num, &
type_nucl_vector, rescale_factor_en, walk_num, elec_coord, &
nucl_coord, en_distance_rescaled) &
result(info)
use qmckl
implicit none
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(nucl_num)
double precision , intent(in) :: rescale_factor_en(type_nucl_num)
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
double precision , intent(in) :: nucl_coord(nucl_num,3)
double precision , intent(out) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
integer*8 :: i, k
double precision :: coord(3)
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_5
return
endif
do i=1, nucl_num
coord(1:3) = nucl_coord(i,1:3)
do k=1,walk_num
info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, 1_8, &
elec_coord(1,k,1), elec_num*walk_num, coord, 1_8, &
en_distance_rescaled(1,i,k), elec_num, rescale_factor_en(type_nucl_vector(i)))
if (info /= QMCKL_SUCCESS) then
return
endif
end do
end do
end function qmckl_compute_en_distance_rescaled_f
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
qmckl_exit_code qmckl_compute_en_distance_rescaled (
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,
const double* nucl_coord,
double* const en_distance_rescaled );
#+end_src
#+CALL: generate_c_interface(table=qmckl_en_distance_rescaled_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_en_distance_rescaled &
(context, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
rescale_factor_en, &
walk_num, &
elec_coord, &
nucl_coord, &
en_distance_rescaled) &
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 :: 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(nucl_num)
real (c_double ) , intent(in) :: rescale_factor_en(type_nucl_num)
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3)
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
real (c_double ) , intent(out) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_en_distance_rescaled_f
info = qmckl_compute_en_distance_rescaled_f &
(context, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
rescale_factor_en, &
walk_num, &
elec_coord, &
nucl_coord, &
en_distance_rescaled)
end function qmckl_compute_en_distance_rescaled
#+end_src
**** Test
#+begin_src python :results output :exports none
import numpy as np
kappa = 1.0
elec_1_w1 = np.array( [-0.250655104764153, 0.503070975550133 , -0.166554344502303])
elec_2_w1 = np.array( [-0.587812193472177, -0.128751981129274 , 0.187773606533075])
elec_5_w1 = np.array( [-0.127732483187947, -0.138975497694196 , -8.669850480215846E-002])
elec_6_w1 = np.array( [-0.232271834949124, -1.059321673434182E-002 , -0.504862241464867])
nucl_1 = np.array( [ 0., 0., 0. ])
nucl_2 = np.array( [ 0., 0., 2.059801 ])
print ( "[0][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w1-nucl_1)) )/kappa )
print ( "[1][0] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_1_w1-nucl_2)) )/kappa )
print ( "[0][1] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_2_w1-nucl_1)) )/kappa )
print ( "[0][5] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_5_w1-nucl_1)) )/kappa )
print ( "[1][5] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_5_w1-nucl_2)) )/kappa )
print ( "[0][6] : ", (1.0 - np.exp(-kappa * np.linalg.norm(elec_6_w1-nucl_1)) )/kappa )
#+end_src
#+RESULTS:
: [0][0] : 0.4435709484118112
: [1][0] : 0.8993601506374442
: [0][1] : 0.46760219699910477
: [0][5] : 0.1875631834682101
: [1][5] : 0.8840716589810682
: [0][6] : 0.42640469987268914
#+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context));
assert(qmckl_nucleus_provided(context));
double en_distance_rescaled[walk_num][nucl_num][elec_num];
rc = qmckl_check(context,
qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled[0][0][0]))
);
assert (rc == QMCKL_SUCCESS);
// (e,n,w) in Fortran notation
// (1,1,1)
assert(fabs(en_distance_rescaled[0][0][0] - 0.4435709484118112) < 1.e-12);
// (1,2,1)
assert(fabs(en_distance_rescaled[0][1][0] - 0.8993601506374442) < 1.e-12);
// (2,1,1)
assert(fabs(en_distance_rescaled[0][0][1] - 0.46760219699910477) < 1.e-12);
// (1,1,2)
assert(fabs(en_distance_rescaled[0][0][5] - 0.1875631834682101) < 1.e-12);
// (1,2,2)
assert(fabs(en_distance_rescaled[0][1][5] - 0.8840716589810682) < 1.e-12);
// (2,1,2)
assert(fabs(en_distance_rescaled[0][0][6] - 0.42640469987268914) < 1.e-12);
#+end_src
*** Electron-electron rescaled distance gradients and Laplacian with respect to electron coordinates
The rescaled distances, represented by $C_{i\alpha} = (1 - e^{-\kappa_\alpha R_{i\alpha}})/\kappa$
are differentiated with respect to the electron coordinates.
This information is stored in the tensor
~en_distance_rescaled_deriv_e~. The initial three sequential
elements of this three-index tensor provide the $x$, $y$, and $z$
direction derivatives, while the fourth index corresponds to the Laplacian.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_en_distance_rescaled_deriv_e(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
size_t sze = 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num;
memcpy(distance_rescaled_deriv_e, ctx->jastrow.en_distance_rescaled_deriv_e, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
if (!(ctx->nucleus.provided)) {
return QMCKL_NOT_PROVIDED;
}
/* Compute if necessary */
if (ctx->electron.walker.point.date > ctx->jastrow.en_distance_rescaled_deriv_e_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.en_distance_rescaled_deriv_e != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.en_distance_rescaled_deriv_e);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_en_distance_rescaled_deriv_e",
"Unable to free ctx->jastrow.en_distance_rescaled_deriv_e");
}
ctx->jastrow.en_distance_rescaled_deriv_e = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.en_distance_rescaled_deriv_e == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = 4 * ctx->electron.num * ctx->nucleus.num *
ctx->electron.walker.num * sizeof(double);
double* en_distance_rescaled_deriv_e = (double*) qmckl_malloc(context, mem_info);
if (en_distance_rescaled_deriv_e == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_en_distance_rescaled_deriv_e",
NULL);
}
ctx->jastrow.en_distance_rescaled_deriv_e = en_distance_rescaled_deriv_e;
}
qmckl_exit_code rc =
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,
ctx->nucleus.coord.data,
ctx->jastrow.en_distance_rescaled_deriv_e);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.en_distance_rescaled_deriv_e_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_en_distance_rescaled_deriv_e
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_en_distance_rescaled_deriv_e_args
| Variable | Type | In/Out | Description |
|--------------------------------+-------------------------------------------+--------+---------------------------------------|
| ~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[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 |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][nucl_num][elec_num][4]~ | out | Electron-nucleus distance derivatives |
#+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, &
type_nucl_num, type_nucl_vector, rescale_factor_en, walk_num, elec_coord, &
nucl_coord, en_distance_rescaled_deriv_e) &
result(info)
use qmckl
implicit none
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(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)
double precision , intent(in) :: nucl_coord(nucl_num,3)
double precision , intent(out) :: en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)
integer*8 :: i, k
double precision :: coord(3)
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_5
return
endif
do i=1, nucl_num
coord(1:3) = nucl_coord(i,1:3)
do k=1,walk_num
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, 1_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(type_nucl_vector(i)))
if (info /= QMCKL_SUCCESS) then
return
endif
end do
end do
end function qmckl_compute_en_distance_rescaled_deriv_e_f
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
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,
const double* nucl_coord,
double* const en_distance_rescaled_deriv_e );
#+end_src
#+CALL: generate_c_interface(table=qmckl_en_distance_rescaled_deriv_e_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_en_distance_rescaled_deriv_e &
(context, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
rescale_factor_en, &
walk_num, &
elec_coord, &
nucl_coord, &
en_distance_rescaled_deriv_e) &
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 :: 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(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)
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
real (c_double ) , intent(out) :: en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_en_distance_rescaled_deriv_e_f
info = qmckl_compute_en_distance_rescaled_deriv_e_f &
(context, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
rescale_factor_en, &
walk_num, &
elec_coord, &
nucl_coord, &
en_distance_rescaled_deriv_e)
end function qmckl_compute_en_distance_rescaled_deriv_e
#+end_src
**** Test
#+begin_src python :results output :exports none
import numpy as np
# TODO
#+end_src
#+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context));
assert(qmckl_nucleus_provided(context));
double en_distance_rescaled_deriv_e[walk_num][4][nucl_num][elec_num];
rc = qmckl_check(context,
qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_rescaled_deriv_e[0][0][0][0]))
);
assert (rc == QMCKL_SUCCESS);
// TODO: check exact values
//// (e,n,w) in Fortran notation
//// (1,1,1)
//assert(fabs(en_distance_rescaled[0][0][0] - 7.546738741619978) < 1.e-12);
//
//// (1,2,1)
//assert(fabs(en_distance_rescaled[0][1][0] - 8.77102435246984) < 1.e-12);
//
//// (2,1,1)
//assert(fabs(en_distance_rescaled[0][0][1] - 3.698922010513608) < 1.e-12);
//
//// (1,1,2)
//assert(fabs(en_distance_rescaled[1][0][0] - 5.824059436060509) < 1.e-12);
//
//// (1,2,2)
//assert(fabs(en_distance_rescaled[1][1][0] - 7.080482110317645) < 1.e-12);
//
//// (2,1,2)
//assert(fabs(en_distance_rescaled[1][0][1] - 3.1804527583077356) < 1.e-12);
#+end_src
** Electron-electron-nucleus component
*** Electron-electron rescaled distances in $J_\text{eeN}$ ~een_rescaled_e~ stores the table of the rescaled distances between all
pairs of electrons and raised to the power \(p\) defined by ~cord_num~:
\[
C_{ij,p} = \left[ \exp\left(-\kappa_\text{e}\, r_{ij}\right) \right]^p
\]
where \(r_{ij}\) is the matrix of electron-electron distances.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_e(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_e(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_een_rescaled_e(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow.cord_num + 1);
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_een_rescaled_e",
"Array too small. Expected ctx->electron.num * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow.cord_num + 1)");
}
memcpy(distance_rescaled, ctx->jastrow.een_rescaled_e, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Check if ee distance is provided */
qmckl_exit_code rc = qmckl_provide_ee_distance(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.een_rescaled_e_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.een_rescaled_e != NULL) {
rc = qmckl_free(context, ctx->jastrow.een_rescaled_e);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_een_rescaled_e",
"Unable to free ctx->jastrow.een_rescaled_e");
}
ctx->jastrow.een_rescaled_e = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.een_rescaled_e == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.num * ctx->electron.num *
ctx->electron.walker.num * (ctx->jastrow.cord_num + 1) * sizeof(double);
double* een_rescaled_e = (double*) qmckl_malloc(context, mem_info);
if (een_rescaled_e == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_een_rescaled_e",
NULL);
}
ctx->jastrow.een_rescaled_e = een_rescaled_e;
}
rc = qmckl_compute_een_rescaled_e(context,
ctx->electron.walker.num,
ctx->electron.num,
ctx->jastrow.cord_num,
ctx->jastrow.rescale_factor_ee,
ctx->electron.ee_distance,
ctx->jastrow.een_rescaled_e);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.een_rescaled_e_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_een_rescaled_e
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_een_rescaled_e_args
| Variable | Type | In/Out | Description |
|---------------------+----------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_een_rescaled_e_doc_f( &
context, walk_num, elec_num, cord_num, rescale_factor_ee, &
ee_distance, een_rescaled_e) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num
integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: cord_num
double precision , intent(in) :: rescale_factor_ee
double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
double precision , intent(out) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
double precision,dimension(:,:),allocatable :: een_rescaled_e_ij
double precision :: x
integer*8 :: i, j, k, l, nw
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (cord_num < 0) then
info = QMCKL_INVALID_ARG_4
return
endif
allocate(een_rescaled_e_ij(elec_num * (elec_num - 1) / 2, cord_num + 1))
! Prepare table of exponentiated distances raised to appropriate power
een_rescaled_e = 0.0d0
do nw = 1, walk_num
een_rescaled_e_ij = 0.0d0
een_rescaled_e_ij(:, 1) = 1.0d0
k = 0
do j = 1, elec_num
do i = 1, j - 1
k = k + 1
een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_ee * ee_distance(i, j, nw))
end do
end do
do l = 2, cord_num
do k = 1, elec_num * (elec_num - 1)/2
een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l) * een_rescaled_e_ij(k, 2)
end do
end do
! prepare the actual een table
een_rescaled_e(:, :, 0, nw) = 1.0d0
do l = 1, cord_num
k = 0
do j = 1, elec_num
do i = 1, j - 1
k = k + 1
x = een_rescaled_e_ij(k, l + 1)
een_rescaled_e(i, j, l, nw) = x
een_rescaled_e(j, i, l, nw) = x
end do
end do
end do
do l = 0, cord_num
do j = 1, elec_num
een_rescaled_e(j, j, l, nw) = 0.0d0
end do
end do
end do
end function qmckl_compute_een_rescaled_e_doc_f
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_een_rescaled_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_ee,
const double* ee_distance,
double* const een_rescaled_e );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc")
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_een_rescaled_e_doc &
(context, walk_num, elec_num, cord_num, rescale_factor_ee, &
ee_distance, een_rescaled_e) &
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 :: cord_num
real (c_double ) , intent(in) , value :: rescale_factor_ee
real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
real (c_double ) , intent(out) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_doc_f
info = qmckl_compute_een_rescaled_e_doc_f &
(context, walk_num, elec_num, cord_num, rescale_factor_ee, ee_distance, een_rescaled_e)
end function qmckl_compute_een_rescaled_e_doc
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_ee,
const double* ee_distance,
double* const een_rescaled_e ) {
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (walk_num <= 0) {
return QMCKL_INVALID_ARG_2;
}
if (elec_num <= 0) {
return QMCKL_INVALID_ARG_3;
}
if (cord_num < 0) {
return QMCKL_INVALID_ARG_4;
}
// Prepare table of exponentiated distances raised to appropriate power
// init
for (int kk = 0; kk < walk_num*(cord_num+1)*elec_num*elec_num; ++kk) {
een_rescaled_e[kk]= 0.0;
}
double x;
const int64_t elec_pairs = (elec_num * (elec_num - 1)) / 2;
const int64_t len_een_ij = elec_pairs * (cord_num + 1);
// number of elements for the een_rescaled_e_ij[N_e*(N_e-1)/2][cord+1]
// probably in C is better [cord+1, Ne*(Ne-1)/2]
// elec_pairs = (elec_num * (elec_num - 1)) / 2;
// len_een_ij = elec_pairs * (cord_num + 1);
double* een_rescaled_e_ij = (double *) malloc (len_een_ij * sizeof(double));
if (een_rescaled_e_ij == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_compute_een_rescaled_e_hpc",
NULL);
}
/*
for (int nw = 0; nw < walk_num; ++nw) {
for (int l = 0; l < (cord_num + 1); ++l) {
for (int i = 0; i < elec_num; ++i) {
for (int j = 0; j < elec_num; ++j) {
een_rescaled_e[j + i*elec_num + l*elec_num*elec_num + nw*(cord_num+1)*elec_num*elec_num]= 0.0;
}
}
}
}
*/
for (int nw = 0; nw < walk_num; ++nw) {
for (int kk = 0; kk < len_een_ij; ++kk) {
// this array initialized at 0 except een_rescaled_e_ij(:, 1) = 1.0d0
// and the arrangement of indices is [cord_num+1, ne*(ne-1)/2]
een_rescaled_e_ij[kk]= ( kk < (elec_pairs) ? 1.0 : 0.0 );
}
int64_t kk = 0;
for (int i = 0; i < elec_num; ++i) {
for (int j = 0; j < i; ++j) {
// een_rescaled_e_ij(kk, 2) = dexp(-rescale_factor_ee * ee_distance(i, j, nw));
een_rescaled_e_ij[kk + elec_pairs] = exp(-rescale_factor_ee * \
ee_distance[j + i*elec_num + nw*(elec_num*elec_num)]);
kk += 1;
}
}
for (int l = 2; l < (cord_num+1); ++l) {
for (int k = 0; k < elec_pairs; ++k) {
// een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2)
een_rescaled_e_ij[k+l*elec_pairs] = een_rescaled_e_ij[k + (l - 1)*elec_pairs] * \
een_rescaled_e_ij[k + elec_pairs];
}
}
// prepare the actual een table
for (int i = 0; i < elec_num; ++i){
for (int j = 0; j < elec_num; ++j) {
een_rescaled_e[j + i*elec_num + 0 + nw*(cord_num+1)*elec_num*elec_num] = 1.0;
}
}
// Up to here it should work.
for ( int l = 1; l < (cord_num+1); ++l) {
int k = 0;
for (int i = 0; i < elec_num; ++i) {
for (int j = 0; j < i; ++j) {
x = een_rescaled_e_ij[k + l*elec_pairs];
een_rescaled_e[j + i*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x;
een_rescaled_e[i + j*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x;
k = k + 1;
}
}
}
for (int l = 0; l < (cord_num + 1); ++l) {
for (int j = 0; j < elec_num; ++j) {
een_rescaled_e[j + j*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = 0.0;
}
}
}
free(een_rescaled_e_ij);
return QMCKL_SUCCESS;
}
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc")
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_een_rescaled_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_ee,
const double* ee_distance,
double* const een_rescaled_e );
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_een_rescaled_e_doc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_ee,
const double* ee_distance,
double* const een_rescaled_e );
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_ee,
const double* ee_distance,
double* const een_rescaled_e );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_een_rescaled_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_ee,
const double* ee_distance,
double* const een_rescaled_e ) {
#ifdef HAVE_HPC
return qmckl_compute_een_rescaled_e_hpc(context, walk_num, elec_num, cord_num, rescale_factor_ee, ee_distance, een_rescaled_e);
#else
return qmckl_compute_een_rescaled_e_doc(context, walk_num, elec_num, cord_num, rescale_factor_ee, ee_distance, een_rescaled_e);
#endif
}
#+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]
elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float)
for i in range(elec_num):
for j in range(elec_num):
elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j])
kappa = 1.0
een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float)
een_rescaled_e_ij[:,0] = 1.0
k = 0
for j in range(elec_num):
for i in range(j):
een_rescaled_e_ij[k, 1] = np.exp(-kappa * elec_dist[i, j])
k = k + 1
for l in range(2, cord_num + 1):
for k in range(elec_num * (elec_num - 1)//2):
een_rescaled_e_ij[k, l] = een_rescaled_e_ij[k, l - 1] * een_rescaled_e_ij[k, 1]
een_rescaled_e = np.zeros(shape=(elec_num, elec_num, cord_num + 1), dtype=float)
een_rescaled_e[:,:,0] = 1.0
for l in range(1,cord_num+1):
k = 0
for j in range(elec_num):
for i in range(j):
x = een_rescaled_e_ij[k, l]
een_rescaled_e[i, j, l] = x
een_rescaled_e[j, i, l] = x
k = k + 1
for l in range(0,cord_num+1):
for j in range(0, elec_num):
een_rescaled_e[j,j,l] = 0.0
print(" een_rescaled_e[0, 2, 1] = ",een_rescaled_e[0, 2, 1])
print(" een_rescaled_e[0, 3, 1] = ",een_rescaled_e[0, 3, 1])
print(" een_rescaled_e[0, 4, 1] = ",een_rescaled_e[0, 4, 1])
print(" een_rescaled_e[1, 3, 2] = ",een_rescaled_e[1, 3, 2])
print(" een_rescaled_e[1, 4, 2] = ",een_rescaled_e[1, 4, 2])
print(" een_rescaled_e[1, 5, 2] = ",een_rescaled_e[1, 5, 2])
#+end_src
#+RESULTS:
: een_rescaled_e[0, 2, 1] = 0.08084493981483197
: een_rescaled_e[0, 3, 1] = 0.1066745707571846
: een_rescaled_e[0, 4, 1] = 0.017542731694647366
: een_rescaled_e[1, 3, 2] = 0.02214680362033448
: een_rescaled_e[1, 4, 2] = 0.0005700154999202759
: een_rescaled_e[1, 5, 2] = 0.3424402276009091
#+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context));
double een_rescaled_e[walk_num][(cord_num + 1)][elec_num][elec_num];
rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0]),elec_num*elec_num*(cord_num+1)*walk_num);
// value of (0,2,1)
assert(fabs(een_rescaled_e[0][1][0][2]-0.08084493981483197) < 1.e-12);
assert(fabs(een_rescaled_e[0][1][0][3]-0.1066745707571846) < 1.e-12);
assert(fabs(een_rescaled_e[0][1][0][4]-0.01754273169464735) < 1.e-12);
assert(fabs(een_rescaled_e[0][2][1][3]-0.02214680362033448) < 1.e-12);
assert(fabs(een_rescaled_e[0][2][1][4]-0.0005700154999202759) < 1.e-12);
assert(fabs(een_rescaled_e[0][2][1][5]-0.3424402276009091) < 1.e-12);
#+end_src
*** Electron-electron rescaled distances derivatives in $J_\text{eeN}$ ~een_rescaled_e_deriv_e~ stores the table of the derivatives of the
rescaled distances between all pairs of electrons and raised to the
power $p$ defined by ~cord_num~. Here we take its derivatives
required for the een jastrow.
\[ \frac{\partial}{\partial x} \left[ {g_\text{e}(r)}\right]^p =
-\frac{x}{r} \kappa_\text{e}\, p\,\left[ {g_\text{e}(r)}\right]^p \]
\[ \Delta \left[ {g_\text{e}(r)}\right]^p = \frac{2}{r} \kappa_\text{e}\, p\,\left[ {g_\text{e}(r)}\right]^p \right] + \left(\frac{\partial}{\partial x}\left[ {g_\text{e}(r)}\right]^p \right)^2 + \left(\frac{\partial}{\partial y}\left[ {g_\text{e}(r)}\right]^p \right)^2 + \left(\frac{\partial}{\partial z}\left[ {g_\text{e}(r)}\right]^p \right)^2 \]
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_e_deriv_e(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_e_deriv_e(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_een_rescaled_e_deriv_e(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = ctx->electron.num * 4 * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow.cord_num + 1);
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_een_deriv_e",
"Array too small. Expected ctx->electron.num * 4 * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow.cord_num + 1)");
}
memcpy(distance_rescaled, ctx->jastrow.een_rescaled_e_deriv_e, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Check if ee distance is provided */
qmckl_exit_code rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.een_rescaled_e_deriv_e_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.een_rescaled_e_deriv_e != NULL) {
rc = qmckl_free(context, ctx->jastrow.een_rescaled_e_deriv_e);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_een_rescaled_e_deriv_e",
"Unable to free ctx->jastrow.een_rescaled_e_deriv_e");
}
ctx->jastrow.een_rescaled_e_deriv_e = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.een_rescaled_e_deriv_e == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.num * 4 * ctx->electron.num *
ctx->electron.walker.num * (ctx->jastrow.cord_num + 1) * sizeof(double);
double* een_rescaled_e_deriv_e = (double*) qmckl_malloc(context, mem_info);
if (een_rescaled_e_deriv_e == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_een_rescaled_e_deriv_e",
NULL);
}
ctx->jastrow.een_rescaled_e_deriv_e = een_rescaled_e_deriv_e;
}
rc = qmckl_compute_factor_een_rescaled_e_deriv_e(context,
ctx->electron.walker.num,
ctx->electron.num,
ctx->jastrow.cord_num,
ctx->jastrow.rescale_factor_ee,
ctx->electron.walker.point.coord.data,
ctx->electron.ee_distance,
ctx->jastrow.een_rescaled_e,
ctx->jastrow.een_rescaled_e_deriv_e);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.een_rescaled_e_deriv_e_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_factor_een_rescaled_e_deriv_e
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_een_rescaled_e_deriv_e_args
| Variable | Type | In/Out | Description |
|--------------------------+-------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f( &
context, walk_num, elec_num, cord_num, rescale_factor_ee, &
coord_ee, ee_distance, een_rescaled_e, een_rescaled_e_deriv_e) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num
integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: cord_num
double precision , intent(in) :: rescale_factor_ee
double precision , intent(in) :: coord_ee(elec_num,3,walk_num)
double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
double precision , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
double precision , intent(out) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num)
double precision,dimension(:,:,:),allocatable :: elec_dist_deriv_e
double precision :: x, rij_inv, kappa_l
integer*8 :: i, j, k, l, nw, ii
allocate(elec_dist_deriv_e(4,elec_num,elec_num))
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (cord_num < 0) then
info = QMCKL_INVALID_ARG_4
return
endif
! Prepare table of exponentiated distances raised to appropriate power
een_rescaled_e_deriv_e = 0.0d0
do nw = 1, walk_num
do j = 1, elec_num
do i = 1, elec_num
rij_inv = 1.0d0 / ee_distance(i, j, nw)
do ii = 1, 3
elec_dist_deriv_e(ii, i, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
end do
elec_dist_deriv_e(4, i, j) = 2.0d0 * rij_inv
end do
elec_dist_deriv_e(:, j, j) = 0.0d0
end do
! prepare the actual een table
do l = 1, cord_num
kappa_l = - dble(l) * rescale_factor_ee
do j = 1, elec_num
do i = 1, elec_num
een_rescaled_e_deriv_e(i, 1, j, l, nw) = kappa_l * elec_dist_deriv_e(1, i, j)
een_rescaled_e_deriv_e(i, 2, j, l, nw) = kappa_l * elec_dist_deriv_e(2, i, j)
een_rescaled_e_deriv_e(i, 3, j, l, nw) = kappa_l * elec_dist_deriv_e(3, i, j)
een_rescaled_e_deriv_e(i, 4, j, l, nw) = kappa_l * elec_dist_deriv_e(4, i, j)
een_rescaled_e_deriv_e(i, 4, j, l, nw) = een_rescaled_e_deriv_e(i, 4, j, l, nw) &
+ een_rescaled_e_deriv_e(i, 1, j, l, nw) * een_rescaled_e_deriv_e(i, 1, j, l, nw) &
+ een_rescaled_e_deriv_e(i, 2, j, l, nw) * een_rescaled_e_deriv_e(i, 2, j, l, nw) &
+ een_rescaled_e_deriv_e(i, 3, j, l, nw) * een_rescaled_e_deriv_e(i, 3, j, l, nw)
een_rescaled_e_deriv_e(i, 1, j, l, nw) = een_rescaled_e_deriv_e(i, 1, j, l, nw) * &
een_rescaled_e(i, j, l, nw)
een_rescaled_e_deriv_e(i, 3, j, l, nw) = een_rescaled_e_deriv_e(i, 2, j, l, nw) * &
een_rescaled_e(i, j, l, nw)
een_rescaled_e_deriv_e(i, 3, j, l, nw) = een_rescaled_e_deriv_e(i, 3, j, l, nw) * &
een_rescaled_e(i, j, l, nw)
een_rescaled_e_deriv_e(i, 4, j, l, nw) = een_rescaled_e_deriv_e(i, 4, j, l, nw) * &
een_rescaled_e(i, j, l, nw)
end do
end do
end do
end do
end function qmckl_compute_factor_een_rescaled_e_deriv_e_f
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_een_rescaled_e_deriv_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_ee,
const double* coord_ee,
const double* ee_distance,
const double* een_rescaled_e,
double* const een_rescaled_e_deriv_e );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_deriv_e_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_factor_een_rescaled_e_deriv_e &
(context, &
walk_num, &
elec_num, &
cord_num, &
rescale_factor_ee, &
coord_ee, &
ee_distance, &
een_rescaled_e, &
een_rescaled_e_deriv_e) &
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 :: cord_num
real (c_double ) , intent(in) , value :: rescale_factor_ee
real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num)
real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_e_deriv_e_f
info = qmckl_compute_factor_een_rescaled_e_deriv_e_f &
(context, &
walk_num, &
elec_num, &
cord_num, &
rescale_factor_ee, &
coord_ee, &
ee_distance, &
een_rescaled_e, &
een_rescaled_e_deriv_e)
end function qmckl_compute_factor_een_rescaled_e_deriv_e
#+end_src
**** Test
#+name: een_e_deriv_e
#+begin_src python :results output :exports none :noweb yes
import numpy as np
<<jastrow_data>>
elec_coord = np.array(elec_coord)[0]
elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float)
for i in range(elec_num):
for j in range(elec_num):
elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j])
elec_dist_deriv_e = np.zeros(shape=(4,elec_num, elec_num),dtype=float)
for j in range(elec_num):
for i in range(elec_num):
rij_inv = 1.0 / elec_dist[i, j]
for ii in range(3):
elec_dist_deriv_e[ii, i, j] = -(elec_coord[j][ii] - elec_coord[i][ii]) * rij_inv
elec_dist_deriv_e[3, i, j] = 2.0 * rij_inv
elec_dist_deriv_e[:, j, j] = 0.0
kappa = 1.0
een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float)
een_rescaled_e_ij[:,0] = 1.0
k = 0
for j in range(elec_num):
for i in range(j):
een_rescaled_e_ij[k, 1] = np.exp(-kappa * elec_dist[i, j])
k = k + 1
for l in range(2, cord_num + 1):
for k in range(elec_num * (elec_num - 1)//2):
een_rescaled_e_ij[k, l] = een_rescaled_e_ij[k, l - 1] * een_rescaled_e_ij[k, 1]
een_rescaled_e = np.zeros(shape=(elec_num, elec_num, cord_num + 1), dtype=float)
een_rescaled_e[:,:,0] = 1.0
for l in range(1,cord_num+1):
k = 0
for j in range(elec_num):
for i in range(j):
x = een_rescaled_e_ij[k, l]
een_rescaled_e[i, j, l] = x
een_rescaled_e[j, i, l] = x
k = k + 1
een_rescaled_e_deriv_e = np.zeros(shape=(elec_num,4,elec_num,cord_num+1),dtype=float)
for l in range(0,cord_num+1):
kappa_l = -1.0 * kappa * l
for j in range(0,elec_num):
for i in range(0,elec_num):
for ii in range(0,4):
een_rescaled_e_deriv_e[i,ii,j,l] = kappa_l * elec_dist_deriv_e[ii,i,j]
een_rescaled_e_deriv_e[i,3,j,l] = een_rescaled_e_deriv_e[i,3,j,l] + \
een_rescaled_e_deriv_e[i,0,j,l] * een_rescaled_e_deriv_e[i,0,j,l] + \
een_rescaled_e_deriv_e[i,1,j,l] * een_rescaled_e_deriv_e[i,1,j,l] + \
een_rescaled_e_deriv_e[i,2,j,l] * een_rescaled_e_deriv_e[i,2,j,l]
for ii in range(0,4):
een_rescaled_e_deriv_e[i,ii,j,l] = een_rescaled_e_deriv_e[i,ii,j,l] * een_rescaled_e[i,j,l]
#print(" een_rescaled_e_deriv_e[1, 1, 3, 1] = ",een_rescaled_e_deriv_e[0, 0, 2, 1])
#print(" een_rescaled_e_deriv_e[1, 1, 4, 1] = ",een_rescaled_e_deriv_e[0, 0, 3, 1])
#print(" een_rescaled_e_deriv_e[1, 1, 5, 1] = ",een_rescaled_e_deriv_e[0, 0, 4, 1])
#print(" een_rescaled_e_deriv_e[2, 1, 4, 2] = ",een_rescaled_e_deriv_e[1, 0, 3, 2])
#print(" een_rescaled_e_deriv_e[2, 1, 5, 2] = ",een_rescaled_e_deriv_e[1, 0, 4, 2])
#print(" een_rescaled_e_deriv_e[2, 1, 6, 2] = ",een_rescaled_e_deriv_e[1, 0, 5, 2])
#+end_src
#+RESULTS: een_e_deriv_e
: een_rescaled_e_deriv_e[1, 1, 3, 1] = 0.05991352796887283
: een_rescaled_e_deriv_e[1, 1, 4, 1] = 0.011714035071545248
: een_rescaled_e_deriv_e[1, 1, 5, 1] = 0.00441398875758468
: een_rescaled_e_deriv_e[2, 1, 4, 2] = 0.013553180060167595
: een_rescaled_e_deriv_e[2, 1, 5, 2] = 0.00041342909359870457
: een_rescaled_e_deriv_e[2, 1, 6, 2] = 0.5880599146214673
#+begin_src c :tangle (eval c_test)
double een_rescaled_e_deriv_e[walk_num][(cord_num + 1)][elec_num][4][elec_num];
size_max=walk_num*(cord_num + 1)*elec_num*4*elec_num;
rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
&(een_rescaled_e_deriv_e[0][0][0][0][0]),size_max);
// value of (0,0,0,2,1)
assert(fabs(een_rescaled_e_deriv_e[0][1][0][0][2] + 0.05991352796887283 ) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][1][0][0][3] + 0.011714035071545248 ) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][1][0][0][4] + 0.00441398875758468 ) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][2][1][0][3] + 0.013553180060167595 ) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][2][1][0][4] + 0.00041342909359870457) < 1.e-12);
assert(fabs(een_rescaled_e_deriv_e[0][2][1][0][5] + 0.5880599146214673 ) < 1.e-12);
#+end_src
*** Electron-nucleus rescaled distances in $J_\text{eeN}$ ~een_rescaled_n~ stores the table of the rescaled distances between
electrons and nuclei raised to the power \(p\) defined by ~cord_num~:
\[
C_{i\alpha,p} = \left[ \exp\left(-\kappa_\alpha\, R_{i\alpha}\right) \right]^p
\]
where \(R_{i\alpha}\) is the matrix of electron-nucleus distances.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_n(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_n(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_een_rescaled_n(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow.cord_num + 1);
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_een_deriv_e",
"Array too small. Expected ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow.cord_num + 1)");
}
memcpy(distance_rescaled, ctx->jastrow.een_rescaled_n, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Check if ee distance is provided */
qmckl_exit_code rc = qmckl_provide_en_distance(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.een_rescaled_n_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.een_rescaled_n != NULL) {
rc = qmckl_free(context, ctx->jastrow.een_rescaled_n);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_een_rescaled_n",
"Unable to free ctx->jastrow.een_rescaled_n");
}
ctx->jastrow.een_rescaled_n = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.een_rescaled_n == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.num * ctx->nucleus.num *
ctx->electron.walker.num * (ctx->jastrow.cord_num + 1) * sizeof(double);
double* een_rescaled_n = (double*) qmckl_malloc(context, mem_info);
if (een_rescaled_n == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_een_rescaled_n",
NULL);
}
ctx->jastrow.een_rescaled_n = een_rescaled_n;
}
rc = qmckl_compute_een_rescaled_n(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,
ctx->jastrow.een_rescaled_n);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.een_rescaled_n_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_een_rescaled_n
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_een_rescaled_n_args
| Variable | Type | In/Out | Description |
|---------------------+----------------------------------------------------+--------+-------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~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[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 |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | out | Electron-nucleus rescaled distances |
#+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, &
type_nucl_num, type_nucl_vector, cord_num, rescale_factor_en, &
en_distance, een_rescaled_n) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
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(nucl_num)
integer*8 , intent(in) :: cord_num
double precision , intent(in) :: rescale_factor_en(type_nucl_num)
double precision , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
double precision , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
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 (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (cord_num < 0) then
info = QMCKL_INVALID_ARG_5
return
endif
! Prepare table of exponentiated distances raised to appropriate power
een_rescaled_n = 0.0d0
do nw = 1, walk_num
! prepare the actual een table
een_rescaled_n(:, :, 0, nw) = 1.0d0
do a = 1, nucl_num
do i = 1, elec_num
een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(type_nucl_vector(a)) * en_distance(a, i, nw))
end do
end do
do l = 2, cord_num
do a = 1, nucl_num
do i = 1, elec_num
een_rescaled_n(i, a, l, nw) = een_rescaled_n(i, a, l - 1, nw) * een_rescaled_n(i, a, 1, nw)
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,
double* const een_rescaled_n ) {
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (walk_num <= 0) {
return QMCKL_INVALID_ARG_2;
}
if (elec_num <= 0) {
return QMCKL_INVALID_ARG_3;
}
if (nucl_num <= 0) {
return QMCKL_INVALID_ARG_4;
}
if (cord_num < 0) {
return QMCKL_INVALID_ARG_5;
}
// 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] = 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) {
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[a + i*nucl_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 + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)];
}
}
}
}
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(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"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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,
double* const een_rescaled_n );
#+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][(cord_num + 1)][nucl_num][elec_num];
size_max=walk_num*(cord_num + 1)*nucl_num*elec_num;
rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]),size_max);
// value of (0,2,1)
assert(fabs(een_rescaled_n[0][1][0][2]-0.10612983920006765) < 1.e-12);
assert(fabs(een_rescaled_n[0][1][0][3]-0.135652809635553) < 1.e-12);
assert(fabs(een_rescaled_n[0][1][0][4]-0.023391817607642338) < 1.e-12);
assert(fabs(een_rescaled_n[0][2][1][3]-0.880957224822116) < 1.e-12);
assert(fabs(een_rescaled_n[0][2][1][4]-0.027185942659395074) < 1.e-12);
assert(fabs(een_rescaled_n[0][2][1][5]-0.01343938025140174) < 1.e-12);
#+end_src
*** Electron-nucleus rescaled distances derivatives in $J_\text{eeN}$ ~een_rescaled_n_deriv_e~ stores the table of the derivatives of the
rescaled distances between all electron-nucleus pairs and raised to the
power $p$ defined by ~cord_num~. Here we take its derivatives
required for the een jastrow.
\[ \frac{\partial}{\partial x} \left[ {g_\alpha(R_{i\alpha})}\right]^p =
-\frac{x}{R_{i\alpha}} \kappa_\alpha\, p\,\left[ {g_\alpha(R_{i\alpha})}\right]^p \]
\[ \Delta \left[ {g_\alpha(R_{i\alpha})}\right]^p = \frac{2}{R_{i\alpha}}
\kappa_\alpha\, p\,\left[ {g_\alpha(R_{i\alpha})}\right]^p \right] +
\left(\frac{\partial}{\partial x}\left[ {g_\alpha(R_{i\alpha})}\right]^p
\right)^2 + \left(\frac{\partial}{\partial y}\left[
{g_\alpha(R_{i\alpha})}\right]^p \right)^2 + \left(\frac{\partial}{\partial
z}\left[ {g_\alpha(R_{i\alpha})}\right]^p \right)^2 \]
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_een_rescaled_n_deriv_e(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = ctx->electron.num * 4 * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow.cord_num + 1);
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_een_deriv_e",
"Array too small. Expected ctx->electron.num * 4 * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow.cord_num + 1)");
}
memcpy(distance_rescaled, ctx->jastrow.een_rescaled_n_deriv_e, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Check if ee distance is provided */
qmckl_exit_code rc = qmckl_provide_en_distance(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if ee distance is provided */
rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.een_rescaled_n_deriv_e_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.een_rescaled_n_deriv_e != NULL) {
rc = qmckl_free(context, ctx->jastrow.een_rescaled_n_deriv_e);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_een_rescaled_n_deriv_e",
"Unable to free ctx->jastrow.een_rescaled_n_deriv_e");
}
ctx->jastrow.een_rescaled_n_deriv_e = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.een_rescaled_n_deriv_e == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.num * 4 * ctx->nucleus.num *
ctx->electron.walker.num * (ctx->jastrow.cord_num + 1) * sizeof(double);
double* een_rescaled_n_deriv_e = (double*) qmckl_malloc(context, mem_info);
if (een_rescaled_n_deriv_e == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_een_rescaled_n_deriv_e",
NULL);
}
ctx->jastrow.een_rescaled_n_deriv_e = een_rescaled_n_deriv_e;
}
rc = qmckl_compute_factor_een_rescaled_n_deriv_e(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,
ctx->nucleus.coord.data,
ctx->electron.en_distance,
ctx->jastrow.een_rescaled_n,
ctx->jastrow.een_rescaled_n_deriv_e);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.een_rescaled_n_deriv_e_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_factor_een_rescaled_n_deriv_e
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_compute_factor_een_rescaled_n_deriv_e_args
| Variable | Type | In/Out | Description |
|--------------------------+-------------------------------------------------------+--------+-------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~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[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 |
| ~coord_en~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances |
#+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, 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)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
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(nucl_num)
integer*8 , intent(in) :: cord_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(nucl_num,elec_num,walk_num)
double precision , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
double precision , intent(out) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
double precision,dimension(:,:,:),allocatable :: elnuc_dist_deriv_e
double precision :: x, ria_inv, kappa_l
integer*8 :: i, a, k, l, nw, ii
allocate(elnuc_dist_deriv_e(4, elec_num, nucl_num))
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (cord_num < 0) then
info = QMCKL_INVALID_ARG_5
return
endif
! Prepare table of exponentiated distances raised to appropriate power
een_rescaled_n_deriv_e = 0.0d0
do nw = 1, walk_num
! prepare the actual een table
do a = 1, nucl_num
do i = 1, elec_num
ria_inv = 1.0d0 / en_distance(a, i, nw)
do ii = 1, 3
elnuc_dist_deriv_e(ii, i, a) = (coord_ee(i, ii, nw) - coord_en(a, ii)) * ria_inv
end do
elnuc_dist_deriv_e(4, i, a) = 2.0d0 * ria_inv
end do
end do
do l = 0, cord_num
do a = 1, nucl_num
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)
een_rescaled_n_deriv_e(i, 3, a, l, nw) = kappa_l * elnuc_dist_deriv_e(3, i, a)
een_rescaled_n_deriv_e(i, 4, a, l, nw) = kappa_l * elnuc_dist_deriv_e(4, i, a)
een_rescaled_n_deriv_e(i, 4, a, l, nw) = een_rescaled_n_deriv_e(i, 4, a, l, nw) &
+ een_rescaled_n_deriv_e(i, 1, a, l, nw) * een_rescaled_n_deriv_e(i, 1, a, l, nw) &
+ een_rescaled_n_deriv_e(i, 2, a, l, nw) * een_rescaled_n_deriv_e(i, 2, a, l, nw) &
+ een_rescaled_n_deriv_e(i, 3, a, l, nw) * een_rescaled_n_deriv_e(i, 3, a, l, nw)
een_rescaled_n_deriv_e(i, 1, a, l, nw) = een_rescaled_n_deriv_e(i, 1, a, l, nw) * &
een_rescaled_n(i, a, l, nw)
een_rescaled_n_deriv_e(i, 2, a, l, nw) = een_rescaled_n_deriv_e(i, 2, a, l, nw) * &
een_rescaled_n(i, a, l, nw)
een_rescaled_n_deriv_e(i, 3, a, l, nw) = een_rescaled_n_deriv_e(i, 3, a, l, nw) * &
een_rescaled_n(i, a, l, nw)
een_rescaled_n_deriv_e(i, 4, a, l, nw) = een_rescaled_n_deriv_e(i, 4, a, l, nw) * &
een_rescaled_n(i, a, l, nw)
end do
end do
end do
end do
end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
#+end_src
# #+CALL: generate_c_header(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_een_rescaled_n_deriv_e (
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* coord_ee,
const double* coord_en,
const double* en_distance,
const double* een_rescaled_n,
double* const een_rescaled_n_deriv_e );
#+end_src
#+CALL: generate_c_interface(table=qmckl_compute_factor_een_rescaled_n_deriv_e_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_factor_een_rescaled_n_deriv_e &
(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) &
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(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)
real (c_double ) , intent(in) :: coord_en(nucl_num,3)
real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_n_deriv_e_f
info = qmckl_compute_factor_een_rescaled_n_deriv_e_f &
(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)
end function qmckl_compute_factor_een_rescaled_n_deriv_e
#+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])
elnuc_dist_deriv_e = np.zeros(shape=(4, elec_num, nucl_num),dtype=float)
for a in range(nucl_num):
for i in range(elec_num):
rij_inv = 1.0 / elnuc_dist[i, a]
for ii in range(3):
elnuc_dist_deriv_e[ii, i, a] = (elec_coord[i][ii] - nucl_coord[ii][a]) * rij_inv
elnuc_dist_deriv_e[3, i, a] = 2.0 * rij_inv
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]
een_rescaled_n_deriv_e = np.zeros(shape=(elec_num,4,nucl_num,cord_num+1),dtype=float)
for l in range(0,cord_num+1):
kappa_l = -1.0 * kappa * l
for j in range(0,elec_num):
for a in range(0,nucl_num):
for ii in range(0,4):
een_rescaled_n_deriv_e[j,ii,a,l] = kappa_l * elnuc_dist_deriv_e[ii,j,a]
een_rescaled_n_deriv_e[j,3,a,l] = een_rescaled_n_deriv_e[j,3,a,l] + \
een_rescaled_n_deriv_e[j,0,a,l] * een_rescaled_n_deriv_e[j,0,a,l] + \
een_rescaled_n_deriv_e[j,1,a,l] * een_rescaled_n_deriv_e[j,1,a,l] + \
een_rescaled_n_deriv_e[j,2,a,l] * een_rescaled_n_deriv_e[j,2,a,l]
for ii in range(0,4):
een_rescaled_n_deriv_e[j,ii,a,l] = een_rescaled_n_deriv_e[j,ii,a,l] * een_rescaled_n[a,j,l]
print(" een_rescaled_n_deriv_e[1, 1, 3, 1] = ",een_rescaled_n_deriv_e[2, 0, 0, 1])
print(" een_rescaled_n_deriv_e[1, 1, 4, 1] = ",een_rescaled_n_deriv_e[3, 0, 0, 1])
print(" een_rescaled_n_deriv_e[1, 1, 5, 1] = ",een_rescaled_n_deriv_e[4, 0, 0, 1])
print(" een_rescaled_n_deriv_e[2, 1, 4, 2] = ",een_rescaled_n_deriv_e[3, 0, 1, 2])
print(" een_rescaled_n_deriv_e[2, 1, 5, 2] = ",een_rescaled_n_deriv_e[4, 0, 1, 2])
print(" een_rescaled_n_deriv_e[2, 1, 6, 2] = ",een_rescaled_n_deriv_e[5, 0, 1, 2])
#+end_src
#+RESULTS:
: een_rescaled_n_deriv_e[1, 1, 3, 1] = -0.07633444246999128
: een_rescaled_n_deriv_e[1, 1, 4, 1] = 0.00033282346259738276
: een_rescaled_n_deriv_e[1, 1, 5, 1] = -0.004775370547333061
: een_rescaled_n_deriv_e[2, 1, 4, 2] = 0.1362654644223866
: een_rescaled_n_deriv_e[2, 1, 5, 2] = -0.0231253431662794
: een_rescaled_n_deriv_e[2, 1, 6, 2] = 0.001593334817691633
#+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context));
double een_rescaled_n_deriv_e[walk_num][(cord_num + 1)][nucl_num][4][elec_num];
size_max=walk_num*(cord_num + 1)*nucl_num*4*elec_num;
rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0]),size_max);
// value of (0,2,1)
assert(fabs(een_rescaled_n_deriv_e[0][1][0][0][2]+0.07633444246999128 ) < 1.e-12);
assert(fabs(een_rescaled_n_deriv_e[0][1][0][0][3]-0.00033282346259738276) < 1.e-12);
assert(fabs(een_rescaled_n_deriv_e[0][1][0][0][4]+0.004775370547333061 ) < 1.e-12);
assert(fabs(een_rescaled_n_deriv_e[0][2][1][0][3]-0.1362654644223866 ) < 1.e-12);
assert(fabs(een_rescaled_n_deriv_e[0][2][1][0][4]+0.0231253431662794 ) < 1.e-12);
assert(fabs(een_rescaled_n_deriv_e[0][2][1][0][5]-0.001593334817691633 ) < 1.e-12);
#+end_src
*** Temporary arrays for electron-electron-nucleus Jastrow $f_{een}$
Prepare ~c_vector_full~ and ~lkpm_combined_index~ tables required for the
calculation of the three-body jastrow ~factor_een~ and its derivative ~factor_een_deriv_e~.
**** Get
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes
qmckl_exit_code qmckl_get_jastrow_tmp_c(qmckl_context context, double* const tmp_c);
qmckl_exit_code qmckl_get_jastrow_dtmp_c(qmckl_context context, double* const dtmp_c);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_jastrow_tmp_c(qmckl_context context, double* const tmp_c)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_jastrow_c_vector_full(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_tmp_c(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
size_t sze = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1)
* ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num;
memcpy(tmp_c, ctx->jastrow.tmp_c, sze * sizeof(double));
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_get_jastrow_dtmp_c(qmckl_context context, double* const dtmp_c)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_jastrow_c_vector_full(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_dtmp_c(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
size_t sze = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1)
*4* ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num;
memcpy(dtmp_c, ctx->jastrow.dtmp_c, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_c_vector_full(qmckl_context context);
qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context);
qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context);
qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_c_vector_full(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Compute if necessary */
if (ctx->date > ctx->jastrow.c_vector_full_date) {
/* Allocate array */
if (ctx->jastrow.c_vector_full == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->jastrow.dim_c_vector * ctx->nucleus.num * sizeof(double);
double* c_vector_full = (double*) qmckl_malloc(context, mem_info);
if (c_vector_full == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_jastrow_c_vector_full",
NULL);
}
ctx->jastrow.c_vector_full = c_vector_full;
}
qmckl_exit_code rc;
rc = qmckl_compute_c_vector_full(context,
ctx->nucleus.num,
ctx->jastrow.dim_c_vector,
ctx->jastrow.type_nucl_num,
ctx->jastrow.type_nucl_vector,
ctx->jastrow.c_vector,
ctx->jastrow.c_vector_full);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.c_vector_full_date = ctx->date;
}
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Compute if necessary */
if (ctx->date > ctx->jastrow.lkpm_combined_index_date) {
/* Allocate array */
if (ctx->jastrow.lkpm_combined_index == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = 4 * ctx->jastrow.dim_c_vector * sizeof(int64_t);
int64_t* lkpm_combined_index = (int64_t*) qmckl_malloc(context, mem_info);
if (lkpm_combined_index == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_lkpm_combined_index",
NULL);
}
ctx->jastrow.lkpm_combined_index = lkpm_combined_index;
}
qmckl_exit_code rc;
rc = qmckl_compute_lkpm_combined_index(context,
ctx->jastrow.cord_num,
ctx->jastrow.dim_c_vector,
ctx->jastrow.lkpm_combined_index);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.lkpm_combined_index_date = ctx->date;
}
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
qmckl_exit_code rc = QMCKL_SUCCESS;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.tmp_c_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.tmp_c != NULL) {
rc = qmckl_free(context, ctx->jastrow.tmp_c);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_tmp_c",
"Unable to free ctx->jastrow.tmp_c");
}
ctx->jastrow.tmp_c = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.tmp_c == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1)
,* ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * sizeof(double);
double* tmp_c = (double*) qmckl_malloc(context, mem_info);
if (tmp_c == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_tmp_c",
NULL);
}
ctx->jastrow.tmp_c = tmp_c;
}
rc = qmckl_compute_tmp_c(context,
ctx->jastrow.cord_num,
ctx->electron.num,
ctx->nucleus.num,
ctx->electron.walker.num,
ctx->jastrow.een_rescaled_e,
ctx->jastrow.een_rescaled_n,
ctx->jastrow.tmp_c);
ctx->jastrow.tmp_c_date = ctx->date;
}
return rc;
}
qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Compute if necessary */
if (ctx->date > ctx->jastrow.dtmp_c_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.dtmp_c != NULL) {
rc = qmckl_free(context, ctx->jastrow.dtmp_c);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_dtmp_c",
"Unable to free ctx->jastrow.dtmp_c");
}
ctx->jastrow.dtmp_c = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.dtmp_c == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1)
,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * sizeof(double);
double* dtmp_c = (double*) qmckl_malloc(context, mem_info);
if (dtmp_c == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_dtmp_c",
NULL);
}
ctx->jastrow.dtmp_c = dtmp_c;
}
rc = qmckl_compute_dtmp_c(context,
ctx->jastrow.cord_num,
ctx->electron.num,
ctx->nucleus.num,
ctx->electron.walker.num,
ctx->jastrow.een_rescaled_e_deriv_e,
ctx->jastrow.een_rescaled_n,
ctx->jastrow.dtmp_c);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.dtmp_c_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute dim_c_vector
:PROPERTIES:
:Name: qmckl_compute_dim_c_vector
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_dim_c_vector_args
| Variable | Type | In/Out | Description |
|-----------------+-----------------+--------+-----------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | out | dimension of c_vector_full table |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_dim_c_vector_f( &
context, cord_num, dim_c_vector) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: cord_num
integer*8 , intent(out) :: dim_c_vector
double precision :: x
integer*8 :: i, a, k, l, p, lmax
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
dim_c_vector = 0
do p = 2, cord_num
do k = p - 1, 0, -1
if (k .ne. 0) then
lmax = p - k
else
lmax = p - k - 2
endif
do l = lmax, 0, -1
if (iand(p - k - l, 1_8) == 1) cycle
dim_c_vector = dim_c_vector + 1
end do
end do
end do
end function qmckl_compute_dim_c_vector_f
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_dim_c_vector (
const qmckl_context context,
const int64_t cord_num,
int64_t* const dim_c_vector){
int lmax;
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (cord_num < 0) {
return QMCKL_INVALID_ARG_2;
}
*dim_c_vector = 0;
for (int p=2; p <= cord_num; ++p){
for (int k=p-1; k >= 0; --k) {
if (k != 0) {
lmax = p - k;
} else {
lmax = p - k - 2;
}
for (int l = lmax; l >= 0; --l) {
if ( ((p - k - l) & 1)==1) continue;
*dim_c_vector=*dim_c_vector+1;
}
}
}
return QMCKL_SUCCESS;
}
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_dim_c_vector_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_dim_c_vector (
const qmckl_context context,
const int64_t cord_num,
int64_t* const dim_c_vector );
#+end_src
**** Compute c_vector_full
:PROPERTIES:
:Name: qmckl_compute_c_vector_full
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_c_vector_full_args
| Variable | Type | In/Out | Description |
|--------------------+----------------------------------------+--------+------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~dim_c_vector~ | ~int64_t~ | in | dimension of cord full table |
| ~type_nucl_num~ | ~int64_t~ | in | dimension of cord full table |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | dimension of cord full table |
| ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | in | dimension of cord full table |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | out | Full list of coefficients |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_c_vector_full_doc_f( &
context, nucl_num, dim_c_vector, type_nucl_num, &
type_nucl_vector, c_vector, c_vector_full) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: dim_c_vector
integer*8 , intent(in) :: type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(nucl_num)
double precision , intent(in) :: c_vector(type_nucl_num, dim_c_vector)
double precision , intent(out) :: c_vector_full(nucl_num,dim_c_vector)
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 (type_nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (dim_c_vector < 0) then
info = QMCKL_INVALID_ARG_5
return
endif
do a = 1, nucl_num
c_vector_full(a,1:dim_c_vector) = c_vector(type_nucl_vector(a),1:dim_c_vector)
end do
end function qmckl_compute_c_vector_full_doc_f
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_c_vector_full_args,rettyp=get_value("CRetType"),fname="qmckl_compute_c_vector_full_doc")
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_c_vector_full_doc &
(context, nucl_num, dim_c_vector, type_nucl_num, type_nucl_vector, c_vector, c_vector_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 :: dim_c_vector
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) :: c_vector(type_nucl_num,dim_c_vector)
real (c_double ) , intent(out) :: c_vector_full(nucl_num,dim_c_vector)
integer(c_int32_t), external :: qmckl_compute_c_vector_full_doc_f
info = qmckl_compute_c_vector_full_doc_f &
(context, nucl_num, dim_c_vector, type_nucl_num, type_nucl_vector, c_vector, c_vector_full)
end function qmckl_compute_c_vector_full_doc
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_c_vector_full_hpc (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_c_vector,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* c_vector,
double* const c_vector_full ) {
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (nucl_num <= 0) {
return QMCKL_INVALID_ARG_2;
}
if (type_nucl_num <= 0) {
return QMCKL_INVALID_ARG_4;
}
if (dim_c_vector < 0) {
return QMCKL_INVALID_ARG_5;
}
for (int i=0; i < dim_c_vector; ++i) {
for (int a=0; a < nucl_num; ++a){
c_vector_full[a + i*nucl_num] = c_vector[(type_nucl_vector[a]-1)+i*type_nucl_num];
}
}
return QMCKL_SUCCESS;
}
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_c_vector_full_args,rettyp=get_value("CRetType"),fname="qmckl_compute_c_vector_full_doc")
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_c_vector_full (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_c_vector,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* c_vector,
double* const c_vector_full );
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_c_vector_full_doc (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_c_vector,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* c_vector,
double* const c_vector_full );
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_c_vector_full_hpc (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_c_vector,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* c_vector,
double* const c_vector_full );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_c_vector_full (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_c_vector,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* c_vector,
double* const c_vector_full ) {
#ifdef HAVE_HPC
return qmckl_compute_c_vector_full_hpc(context, nucl_num, dim_c_vector, type_nucl_num, type_nucl_vector, c_vector, c_vector_full);
#else
return qmckl_compute_c_vector_full_doc(context, nucl_num, dim_c_vector, type_nucl_num, type_nucl_vector, c_vector, c_vector_full);
#endif
}
#+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
| Variable | Type | In/Out | Description |
|-----------------------+-----------------------------+--------+-------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | in | dimension of cord full table |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | 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_c_vector, 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_c_vector
integer*8 , intent(out) :: lkpm_combined_index(dim_c_vector, 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_c_vector < 0) then
info = QMCKL_INVALID_ARG_3
return
endif
kk = 0
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_8) .eq. 1) cycle
m = (p - k - l)/2
kk = kk + 1
lkpm_combined_index(kk, 1) = l
lkpm_combined_index(kk, 2) = k
lkpm_combined_index(kk, 3) = p
lkpm_combined_index(kk, 4) = m
end do
end do
end do
end function qmckl_compute_lkpm_combined_index_f
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_lkpm_combined_index (
const qmckl_context context,
const int64_t cord_num,
const int64_t dim_c_vector,
int64_t* const lkpm_combined_index ) {
int kk, lmax, m;
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (cord_num < 0) {
return QMCKL_INVALID_ARG_2;
}
if (dim_c_vector < 0) {
return QMCKL_INVALID_ARG_3;
}
/*
*/
kk = 0;
for (int p = 2; p <= cord_num; ++p) {
for (int k=(p-1); k >= 0; --k) {
if (k != 0) {
lmax = p - k;
} else {
lmax = p - k - 2;
}
for (int l=lmax; l >= 0; --l) {
if (((p - k - l) & 1) == 1) continue;
m = (p - k - l)/2;
lkpm_combined_index[kk ] = l;
lkpm_combined_index[kk + dim_c_vector] = k;
lkpm_combined_index[kk + 2*dim_c_vector] = p;
lkpm_combined_index[kk + 3*dim_c_vector] = m;
kk = kk + 1;
}
}
}
return QMCKL_SUCCESS;
}
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_lkpm_combined_index (
const qmckl_context context,
const int64_t cord_num,
const int64_t dim_c_vector,
int64_t* const lkpm_combined_index );
#+end_src
**** Compute tmp_c
:PROPERTIES:
:Name: qmckl_compute_tmp_c
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_tmp_c_args
| Variable | Type | In/Out | Description |
|------------------+------------------------------------------------------------------+--------+-----------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const tmp_c )
{
#ifdef HAVE_HPC
return qmckl_compute_tmp_c_hpc(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c);
#else
return qmckl_compute_tmp_c_doc(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c);
#endif
}
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c")
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_tmp_c (
const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const tmp_c );
#+end_src
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_tmp_c_doc_f( &
context, cord_num, elec_num, nucl_num, &
walk_num, een_rescaled_e, een_rescaled_n, tmp_c) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: cord_num
integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision :: x
integer*8 :: i, j, a, l, kk, p, lmax, nw
character :: TransA, TransB
double precision :: alpha, beta
integer*8 :: M, N, K, LDA, LDB, LDC
TransA = 'N'
TransB = 'N'
alpha = 1.0d0
beta = 0.0d0
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 (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
M = elec_num
N = nucl_num*(cord_num + 1)
K = elec_num
LDA = size(een_rescaled_e,1)
LDB = size(een_rescaled_n,1)
LDC = size(tmp_c,1)
do nw=1, walk_num
do i=0, cord_num-1
info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, &
een_rescaled_e(1,1,i,nw),LDA*1_8, &
een_rescaled_n(1,1,0,nw),LDB*1_8, &
beta, &
tmp_c(1,1,0,i,nw),LDC)
end do
end do
end function qmckl_compute_tmp_c_doc_f
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_tmp_c_doc (
const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const tmp_c );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_tmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_tmp_c_doc")
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_tmp_c_doc &
(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) &
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 :: elec_num
integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
integer(c_int32_t), external :: qmckl_compute_tmp_c_doc_f
info = qmckl_compute_tmp_c_doc_f &
(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c)
end function qmckl_compute_tmp_c_doc
#+end_src
***** CPU :noexport:
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_tmp_c_hpc (
const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const tmp_c ) {
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (cord_num < 0) {
return QMCKL_INVALID_ARG_2;
}
if (elec_num <= 0) {
return QMCKL_INVALID_ARG_3;
}
if (nucl_num <= 0) {
return QMCKL_INVALID_ARG_4;
}
if (walk_num <= 0) {
return QMCKL_INVALID_ARG_5;
}
qmckl_exit_code info = QMCKL_SUCCESS;
const char TransA = 'N';
const char TransB = 'N';
const double alpha = 1.0;
const double beta = 0.0;
const int64_t M = elec_num;
const int64_t N = nucl_num*(cord_num + 1);
const int64_t K = elec_num;
const int64_t LDA = elec_num;
const int64_t LDB = elec_num;
const int64_t LDC = elec_num;
const int64_t af = elec_num*elec_num;
const int64_t bf = elec_num*nucl_num*(cord_num+1);
const int64_t cf = bf;
#ifdef HAVE_OPENMP
#pragma omp parallel for collapse(2)
#endif
for (int64_t nw=0; nw < walk_num; ++nw) {
for (int64_t i=0; i<cord_num; ++i){
info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha,
&(een_rescaled_e[af*(i+nw*(cord_num+1))]), LDA,
&(een_rescaled_n[bf*nw]), LDB, beta,
&(tmp_c[cf*(i+nw*cord_num)]), LDC);
}
}
return info;
}
#+end_src
#+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c")
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_tmp_c (
const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const tmp_c );
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_doc")
#+RESULTS:
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_tmp_c_doc (
const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const tmp_c );
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_hpc")
#+RESULTS:
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const tmp_c );
#+end_src
**** Compute dtmp_c
:PROPERTIES:
:Name: qmckl_compute_dtmp_c
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_dtmp_c_args
| Variable | Type | In/Out | Description |
|--------------------------+------------------------------------------------------------------+--------+-----------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-electron rescaled factor derivatives |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code
qmckl_compute_dtmp_c (const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e_deriv_e,
const double* een_rescaled_n,
double* const dtmp_c );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code
qmckl_compute_dtmp_c (const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e_deriv_e,
const double* een_rescaled_n,
double* const dtmp_c )
{
#ifdef HAVE_HPC
return qmckl_compute_dtmp_c_hpc (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e,
een_rescaled_n, dtmp_c );
#else
return qmckl_compute_dtmp_c_doc (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e,
een_rescaled_n, dtmp_c );
#endif
}
#+end_src
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_dtmp_c_doc_f( &
context, cord_num, elec_num, nucl_num, &
walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: cord_num
integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num)
double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(out) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision :: x
integer*8 :: i, j, a, l, kk, p, lmax, nw, ii
character :: TransA, TransB
double precision :: alpha, beta
integer*8 :: M, N, K, LDA, LDB, LDC
TransA = 'N'
TransB = 'N'
alpha = 1.0d0
beta = 0.0d0
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 (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
M = 4*elec_num
N = nucl_num*(cord_num + 1)
K = elec_num
LDA = 4*size(een_rescaled_e_deriv_e,1)
LDB = size(een_rescaled_n,1)
LDC = 4*size(dtmp_c,1)
do nw=1, walk_num
do i=0, cord_num-1
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, &
een_rescaled_n(1,1,0,nw),LDB*1_8, &
beta, &
dtmp_c(1,1,1,0,i,nw),LDC)
end do
end do
end function qmckl_compute_dtmp_c_doc_f
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_dtmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_dtmp_c_doc")
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_dtmp_c_doc &
(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
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 :: elec_num
integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
integer(c_int32_t), external :: qmckl_compute_dtmp_c_doc_f
info = qmckl_compute_dtmp_c_doc_f &
(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c)
end function qmckl_compute_dtmp_c_doc
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_dtmp_c_doc (
const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e_deriv_e,
const double* een_rescaled_n,
double* const dtmp_c );
#+end_src
***** CPU :noexport:
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code
qmckl_compute_dtmp_c_hpc (const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e_deriv_e,
const double* een_rescaled_n,
double* const dtmp_c )
{
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (cord_num < 0) {
return QMCKL_INVALID_ARG_2;
}
if (elec_num <= 0) {
return QMCKL_INVALID_ARG_3;
}
if (nucl_num <= 0) {
return QMCKL_INVALID_ARG_4;
}
if (walk_num <= 0) {
return QMCKL_INVALID_ARG_5;
}
qmckl_exit_code info = QMCKL_SUCCESS;
const char TransA = 'N';
const char TransB = 'N';
const double alpha = 1.0;
const double beta = 0.0;
const int64_t M = 4*elec_num;
const int64_t N = nucl_num*(cord_num + 1);
const int64_t K = elec_num;
const int64_t LDA = 4*elec_num;
const int64_t LDB = elec_num;
const int64_t LDC = 4*elec_num;
const int64_t af = elec_num*elec_num*4;
const int64_t bf = elec_num*nucl_num*(cord_num+1);
const int64_t cf = elec_num*4*nucl_num*(cord_num+1);
#ifdef HAVE_OPENMP
#pragma omp parallel for collapse(2)
#endif
for (int64_t nw=0; nw < walk_num; ++nw) {
for (int64_t i=0; i < cord_num; ++i) {
info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha,
&(een_rescaled_e_deriv_e[af*(i+nw*(cord_num+1))]), LDA,
&(een_rescaled_n[bf*nw]), LDB, beta,
&(dtmp_c[cf*(i+nw*cord_num)]), LDC);
}
}
return info;
}
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_dtmp_c_hpc (
const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e_deriv_e,
const double* een_rescaled_n,
double* const dtmp_c );
#+end_src
**** Test
#+name: helper_funcs
#+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]
elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float)
for i in range(elec_num):
for j in range(elec_num):
elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j])
kappa = 1.0
een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float)
een_rescaled_e_ij[:,0] = 1.0
k = 0
for j in range(elec_num):
for i in range(j):
een_rescaled_e_ij[k, 1] = np.exp(-kappa * elec_dist[i, j])
k = k + 1
for l in range(2, cord_num + 1):
for k in range(elec_num * (elec_num - 1)//2):
een_rescaled_e_ij[k, l] = een_rescaled_e_ij[k, l - 1] * een_rescaled_e_ij[k, 1]
een_rescaled_e = np.zeros(shape=(elec_num, elec_num, cord_num + 1), dtype=float)
een_rescaled_e[:,:,0] = 1.0
for l in range(1,cord_num+1):
k = 0
for j in range(elec_num):
for i in range(j):
x = een_rescaled_e_ij[k, l]
een_rescaled_e[i, j, l] = x
een_rescaled_e[j, i, l] = x
k = k + 1
for l in range(0,cord_num+1):
for j in range(0, elec_num):
een_rescaled_e[j,j,l] = 0.0
lkpm_of_cindex = np.array(lkpm_combined_index).T
#+end_src
#+RESULTS: helper_funcs
#+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context));
double tmp_c[walk_num][cord_num][cord_num+1][nucl_num][elec_num];
rc = qmckl_get_jastrow_tmp_c(context, &(tmp_c[0][0][0][0][0]));
double dtmp_c[walk_num][cord_num][cord_num+1][nucl_num][4][elec_num];
rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
printf("%e\n%e\n", tmp_c[0][0][1][0][0], 2.7083473948352403);
assert(fabs(tmp_c[0][0][1][0][0] - 2.7083473948352403) < 1e-12);
printf("%e\n%e\n", dtmp_c[0][1][0][0][0][0],0.237440520852232);
assert(fabs(dtmp_c[0][1][0][0][0][0] - 0.237440520852232) < 1e-12);
#+end_src
*** Electron-electron-nucleus Jastrow $f_{een}$
Calculate the electron-electron-nuclear three-body jastrow component ~factor_een~
using the above prepared tables.
TODO: write equations.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_factor_een(qmckl_context context,
double* const factor_een,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_factor_een(qmckl_context context,
double* const factor_een,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_factor_een(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = ctx->electron.walker.num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_een",
"Array too small. Expected walk_num");
}
memcpy(factor_een, ctx->jastrow.factor_een, sze*sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
***** Fortran interface
#+begin_src f90 :tangle (eval fh_func) :comments org
interface
integer(qmckl_exit_code) function qmckl_get_jastrow_factor_een (context, &
factor_een, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (qmckl_context) , intent(in), value :: context
integer(c_int64_t), intent(in), value :: size_max
double precision, intent(out) :: factor_een(size_max)
end function qmckl_get_jastrow_factor_een
end interface
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_factor_een(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_factor_een(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_jastrow_c_vector_full(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_lkpm_combined_index(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if tmp_c is provided */
rc = qmckl_provide_tmp_c(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.factor_een_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.factor_een != NULL) {
rc = qmckl_free(context, ctx->jastrow.factor_een);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_factor_een",
"Unable to free ctx->jastrow.factor_een");
}
ctx->jastrow.factor_een = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.factor_een == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.walker.num * sizeof(double);
double* factor_een = (double*) qmckl_malloc(context, mem_info);
if (factor_een == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_factor_een",
NULL);
}
ctx->jastrow.factor_een = factor_een;
}
rc = qmckl_compute_factor_een(context,
ctx->electron.walker.num,
ctx->electron.num,
ctx->nucleus.num,
ctx->jastrow.cord_num,
ctx->jastrow.dim_c_vector,
ctx->jastrow.c_vector_full,
ctx->jastrow.lkpm_combined_index,
ctx->jastrow.tmp_c,
ctx->jastrow.een_rescaled_n,
ctx->jastrow.factor_een);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.factor_een_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute naive
:PROPERTIES:
:Name: qmckl_compute_factor_een_naive
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_een_naive_args
| Variable | Type | In/Out | Description |
|-----------------------+----------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_naive_f( &
context, walk_num, elec_num, nucl_num, cord_num,&
dim_c_vector, c_vector_full, lkpm_combined_index, &
een_rescaled_e, een_rescaled_n, factor_een) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector
integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector,4)
double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector)
double precision , intent(in) :: een_rescaled_e(0:cord_num, elec_num, elec_num, walk_num)
double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num)
double precision , intent(out) :: factor_een(walk_num)
integer*8 :: i, a, j, l, k, p, m, n, nw
double precision :: accu, accu2, cn
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (cord_num < 0) then
info = QMCKL_INVALID_ARG_5
return
endif
factor_een = 0.0d0
do nw =1, walk_num
do n = 1, dim_c_vector
l = lkpm_combined_index(n, 1)
k = lkpm_combined_index(n, 2)
p = lkpm_combined_index(n, 3)
m = lkpm_combined_index(n, 4)
do a = 1, nucl_num
accu2 = 0.0d0
cn = c_vector_full(a, n)
do j = 1, elec_num
accu = 0.0d0
do i = 1, elec_num
accu = accu + een_rescaled_e(k,i,j,nw) * &
een_rescaled_n(m,a,i,nw)
!if(nw .eq. 1) then
! print *,l,k,p,m,j,i,een_rescaled_e(k,i,j,nw), een_rescaled_n(m,a,i,nw), accu
!endif
end do
accu2 = accu2 + accu * een_rescaled_n(m + l,a,j,nw)
!print *, l,m,nw,accu, accu2, een_rescaled_n(m + l, a, j, nw), cn, factor_een(nw)
end do
factor_een(nw) = factor_een(nw) + accu2 * cn
end do
end do
end do
end function qmckl_compute_factor_een_naive_f
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_een_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_een_naive (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const int64_t dim_c_vector,
const double* c_vector_full,
const int64_t* lkpm_combined_index,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const factor_een );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_een_naive_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_factor_een_naive &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
dim_c_vector, &
c_vector_full, &
lkpm_combined_index, &
een_rescaled_e, &
een_rescaled_n, &
factor_een) &
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 :: cord_num
integer (c_int64_t) , intent(in) , value :: dim_c_vector
real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector)
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4)
real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)
real (c_double ) , intent(out) :: factor_een(walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_een_naive_f
info = qmckl_compute_factor_een_naive_f &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
dim_c_vector, &
c_vector_full, &
lkpm_combined_index, &
een_rescaled_e, &
een_rescaled_n, &
factor_een)
end function qmckl_compute_factor_een_naive
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_factor_een
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_een_args
| Variable | Type | In/Out | Description |
|-----------------------+------------------------------------------------------------------+---------------------------------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices |
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | vector of non-zero coefficients | |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_f( &
context, walk_num, elec_num, nucl_num, cord_num, &
dim_c_vector, c_vector_full, lkpm_combined_index, &
tmp_c, een_rescaled_n, factor_een) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector
integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector,4)
double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector)
double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(out) :: factor_een(walk_num)
integer*8 :: i, a, j, l, k, p, m, n, nw
double precision :: accu, accu2, cn
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (cord_num < 0) then
info = QMCKL_INVALID_ARG_5
return
endif
factor_een = 0.0d0
do nw =1, walk_num
do n = 1, dim_c_vector
l = lkpm_combined_index(n, 1)
k = lkpm_combined_index(n, 2)
p = lkpm_combined_index(n, 3)
m = lkpm_combined_index(n, 4)
do a = 1, nucl_num
cn = c_vector_full(a, n)
if(cn == 0.d0) cycle
accu = 0.0d0
do j = 1, elec_num
accu = accu + een_rescaled_n(j,a,m,nw) * tmp_c(j,a,m+l,k,nw)
end do
factor_een(nw) = factor_een(nw) + accu * cn
end do
end do
end do
end function qmckl_compute_factor_een_f
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_een (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const int64_t dim_c_vector,
const double* c_vector_full,
const int64_t* lkpm_combined_index,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const factor_een );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_een_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_factor_een &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
dim_c_vector, &
c_vector_full, &
lkpm_combined_index, &
een_rescaled_e, &
een_rescaled_n, &
factor_een) &
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 :: cord_num
integer (c_int64_t) , intent(in) , value :: dim_c_vector
real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector)
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4)
real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: factor_een(walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_een_f
info = qmckl_compute_factor_een_f &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
dim_c_vector, &
c_vector_full, &
lkpm_combined_index, &
een_rescaled_e, &
een_rescaled_n, &
factor_een)
end function qmckl_compute_factor_een
#+end_src
**** Test
#+begin_src python :results output :exports none :noweb yes
import numpy as np
<<jastrow_data>>
<<helper_funcs>>
kappa = 1.0
factor_een = 0.0
for n in range(0, dim_c_vector):
l = lkpm_of_cindex[0,n]
k = lkpm_of_cindex[1,n]
p = lkpm_of_cindex[2,n]
m = lkpm_of_cindex[3,n]
for a in range(0, nucl_num):
accu2 = 0.0
cn = c_vector_full[a][n]
for j in range(0, elec_num):
accu = 0.0
for i in range(0, elec_num):
accu = accu + een_rescaled_e[i,j,k] * \
een_rescaled_n[a,i,m]
accu2 = accu2 + accu * een_rescaled_n[a,j,m+l]
factor_een = factor_een + accu2 * cn
print("factor_een:",factor_een)
#+end_src
#+RESULTS:
: factor_een: -0.37407972141304213
#+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
double factor_een[walk_num];
rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
assert(fabs(factor_een[0] + 0.37407972141304213) < 1e-12);
#+end_src
*** Electron-electron-nucleus Jastrow $f_{een}$ derivative
Calculate the electron-electron-nuclear three-body jastrow component ~factor_een_deriv_e~
using the above prepared tables.
TODO: write equations.
**** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context,
double* const factor_een_deriv_e,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context,
double* const factor_een_deriv_e,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_factor_een_deriv_e(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
int64_t sze = ctx->electron.walker.num * 4 * ctx->electron.num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_jastrow_factor_een_deriv_e",
"Array too small. Expected 4*walk_num*elec_num");
}
memcpy(factor_een_deriv_e, ctx->jastrow.factor_een_deriv_e, sze*sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
**** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
{
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
/* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e_deriv_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n_deriv_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_jastrow_c_vector_full(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_lkpm_combined_index(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if tmp_c is provided */
rc = qmckl_provide_tmp_c(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if dtmp_c is provided */
rc = qmckl_provide_dtmp_c(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.factor_een_deriv_e_date) {
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.factor_een_deriv_e != NULL) {
rc = qmckl_free(context, ctx->jastrow.factor_een_deriv_e);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_provide_factor_een_deriv_e",
"Unable to free ctx->jastrow.factor_een_deriv_e");
}
ctx->jastrow.factor_een_deriv_e = NULL;
}
}
/* Allocate array */
if (ctx->jastrow.factor_een_deriv_e == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = 4 * ctx->electron.num * ctx->electron.walker.num * sizeof(double);
double* factor_een_deriv_e = (double*) qmckl_malloc(context, mem_info);
if (factor_een_deriv_e == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_provide_factor_een_deriv_e",
NULL);
}
ctx->jastrow.factor_een_deriv_e = factor_een_deriv_e;
}
rc = qmckl_compute_factor_een_deriv_e(context,
ctx->electron.walker.num,
ctx->electron.num,
ctx->nucleus.num,
ctx->jastrow.cord_num,
ctx->jastrow.dim_c_vector,
ctx->jastrow.c_vector_full,
ctx->jastrow.lkpm_combined_index,
ctx->jastrow.tmp_c,
ctx->jastrow.dtmp_c,
ctx->jastrow.een_rescaled_n,
ctx->jastrow.een_rescaled_n_deriv_e,
ctx->jastrow.factor_een_deriv_e);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->jastrow.factor_een_deriv_e_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
**** Compute Naive
:PROPERTIES:
:Name: qmckl_compute_factor_een_deriv_e_naive
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_een_deriv_e_naive_args
| Variable | Type | In/Out | Description |
|--------------------------+-------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_deriv_e_naive_f( &
context, walk_num, elec_num, nucl_num, cord_num, dim_c_vector, &
c_vector_full, lkpm_combined_index, een_rescaled_e, een_rescaled_n, &
een_rescaled_e_deriv_e, een_rescaled_n_deriv_e, factor_een_deriv_e)&
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector
integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector, 4)
double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector)
double precision , intent(in) :: een_rescaled_e(0:cord_num, elec_num, elec_num, walk_num)
double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num)
double precision , intent(in) :: een_rescaled_e_deriv_e(0:cord_num, elec_num, 4, elec_num, walk_num)
double precision , intent(in) :: een_rescaled_n_deriv_e(0:cord_num, nucl_num, 4, elec_num, walk_num)
double precision , intent(out) :: factor_een_deriv_e(elec_num, 4, walk_num)
integer*8 :: i, a, j, l, k, p, m, n, nw
double precision :: accu, accu2, cn
double precision :: daccu(1:4), daccu2(1:4)
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (cord_num < 0) then
info = QMCKL_INVALID_ARG_5
return
endif
factor_een_deriv_e = 0.0d0
do nw =1, walk_num
do n = 1, dim_c_vector
l = lkpm_combined_index(n, 1)
k = lkpm_combined_index(n, 2)
p = lkpm_combined_index(n, 3)
m = lkpm_combined_index(n, 4)
do a = 1, nucl_num
cn = c_vector_full(a, n)
do j = 1, elec_num
accu = 0.0d0
accu2 = 0.0d0
daccu = 0.0d0
daccu2 = 0.0d0
do i = 1, elec_num
accu = accu + een_rescaled_e(k, i, j, nw) * &
een_rescaled_n(m, a, i, nw)
accu2 = accu2 + een_rescaled_e(k, i, j, nw) * &
een_rescaled_n(m + l, a, i, nw)
daccu(1:4) = daccu(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * &
een_rescaled_n(m, a, i, nw)
daccu2(1:4) = daccu2(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * &
een_rescaled_n(m + l, a, i, nw)
end do
factor_een_deriv_e(j, 1:4, nw) = factor_een_deriv_e(j, 1:4, nw) + &
(accu * een_rescaled_n_deriv_e(m + l, a, 1:4, j, nw) &
+ daccu(1:4) * een_rescaled_n(m + l, a, j, nw) &
+ daccu2(1:4) * een_rescaled_n(m, a, j, nw) &
+ accu2 * een_rescaled_n_deriv_e(m, a, 1:4, j, nw)) * cn
factor_een_deriv_e(j, 4, nw) = factor_een_deriv_e(j, 4, nw) + 2.0d0 * ( &
daccu (1) * een_rescaled_n_deriv_e(m + l, a, 1, j, nw) + &
daccu (2) * een_rescaled_n_deriv_e(m + l, a, 2, j, nw) + &
daccu (3) * een_rescaled_n_deriv_e(m + l, a, 3, j, nw) + &
daccu2(1) * een_rescaled_n_deriv_e(m, a, 1, j, nw ) + &
daccu2(2) * een_rescaled_n_deriv_e(m, a, 2, j, nw ) + &
daccu2(3) * een_rescaled_n_deriv_e(m, a, 3, j, nw ) ) * cn
end do
end do
end do
end do
end function qmckl_compute_factor_een_deriv_e_naive_f
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_een_deriv_e_naive (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const int64_t dim_c_vector,
const double* c_vector_full,
const int64_t* lkpm_combined_index,
const double* een_rescaled_e,
const double* een_rescaled_n,
const double* een_rescaled_e_deriv_e,
const double* een_rescaled_n_deriv_e,
double* const factor_een_deriv_e );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_naive_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_factor_een_deriv_e_naive &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
dim_c_vector, &
c_vector_full, &
lkpm_combined_index, &
een_rescaled_e, &
een_rescaled_n, &
een_rescaled_e_deriv_e, &
een_rescaled_n_deriv_e, &
factor_een_deriv_e) &
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 :: cord_num
integer (c_int64_t) , intent(in) , value :: dim_c_vector
real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector)
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4)
real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(0:cord_num,elec_num,4,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num)
real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_een_deriv_e_naive_f
info = qmckl_compute_factor_een_deriv_e_naive_f &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
dim_c_vector, &
c_vector_full, &
lkpm_combined_index, &
een_rescaled_e, &
een_rescaled_n, &
een_rescaled_e_deriv_e, &
een_rescaled_n_deriv_e, &
factor_een_deriv_e)
end function qmckl_compute_factor_een_deriv_e_naive
#+end_src
**** Compute
:PROPERTIES:
:Name: qmckl_compute_factor_een_deriv_e
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_factor_een_deriv_e_args
| Variable | Type | In/Out | Description |
|--------------------------+---------------------------------------------------------------------+--------+------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices |
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor |
| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_deriv_e_f( &
context, walk_num, elec_num, nucl_num, &
cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, &
tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e)&
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector
integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector,4)
double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector)
double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision , intent(in) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(in) :: een_rescaled_n_deriv_e(elec_num, 4, nucl_num, 0:cord_num, walk_num)
double precision , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
integer*8 :: i, a, j, l, k, p, m, n, nw, ii
double precision :: accu, accu2, cn
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (walk_num <= 0) then
info = QMCKL_INVALID_ARG_2
return
endif
if (elec_num <= 0) then
info = QMCKL_INVALID_ARG_3
return
endif
if (nucl_num <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
if (cord_num < 0) then
info = QMCKL_INVALID_ARG_5
return
endif
factor_een_deriv_e = 0.0d0
do nw =1, walk_num
do n = 1, dim_c_vector
l = lkpm_combined_index(n, 1)
k = lkpm_combined_index(n, 2)
p = lkpm_combined_index(n, 3)
m = lkpm_combined_index(n, 4)
do a = 1, nucl_num
cn = c_vector_full(a, n)
if(cn == 0.d0) cycle
do ii = 1, 4
do j = 1, elec_num
factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (&
tmp_c(j,a,m,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m+l,nw) + &
(dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(j,a,m+l,nw) + &
(dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m ,nw) + &
tmp_c(j,a,m+l,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m,nw) &
) * cn
end do
end do
cn = cn + cn
do j = 1, elec_num
factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) + (&
(dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw) + &
(dtmp_c(j,2,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m+l,nw) + &
(dtmp_c(j,3,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m+l,nw) + &
(dtmp_c(j,1,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m ,nw) + &
(dtmp_c(j,2,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m ,nw) + &
(dtmp_c(j,3,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m ,nw) &
) * cn
end do
end do
end do
end do
end function qmckl_compute_factor_een_deriv_e_f
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_een_deriv_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const int64_t dim_c_vector,
const double* c_vector_full,
const int64_t* lkpm_combined_index,
const double* tmp_c,
const double* dtmp_c,
const double* een_rescaled_n,
const double* een_rescaled_n_deriv_e,
double* const factor_een_deriv_e );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_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_factor_een_deriv_e &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
dim_c_vector, &
c_vector_full, &
lkpm_combined_index, &
tmp_c, &
dtmp_c, &
een_rescaled_n, &
een_rescaled_n_deriv_e, &
factor_een_deriv_e) &
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 :: cord_num
integer (c_int64_t) , intent(in) , value :: dim_c_vector
real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector)
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4)
real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
real (c_double ) , intent(in) :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_een_deriv_e_f
info = qmckl_compute_factor_een_deriv_e_f &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
dim_c_vector, &
c_vector_full, &
lkpm_combined_index, &
tmp_c, &
dtmp_c, &
een_rescaled_n, &
een_rescaled_n_deriv_e, &
factor_een_deriv_e)
end function qmckl_compute_factor_een_deriv_e
#+end_src
**** Test
#+begin_src python :results output :exports none :noweb yes
import numpy as np
<<jastrow_data>>
<<een_e_deriv_e>>
<<helper_funcs>>
kappa = 1.0
factor_een = 0.0
daccu = np.zeros(4, dtype=float)
daccu2 = np.zeros(4, dtype=float)
een_rescaled_e_deriv_e_t = een_rescaled_e_deriv_e.T
print(een_rescaled_e_deriv_e_t.shape)
for n in range(0, dim_c_vector):
l = lkpm_of_cindex[0,n]
k = lkpm_of_cindex[1,n]
p = lkpm_of_cindex[2,n]
m = lkpm_of_cindex[3,n]
for a in range(0, nucl_num):
cn = c_vector_full[a][n]
for j in range(0, elec_num):
accu = 0.0
accu2 = 0.0
daccu = 0.0
daccu2 = 0.0
for i in range(0, elec_num):
accu = accu + een_rescaled_e[i,j,k] * \
een_rescaled_n[a,i,m]
accu2 = accu2 + een_rescaled_e[i,j,k] * \
een_rescaled_n[a,i,m+l]
# daccu[0:4] = daccu[0:4] + een_rescaled_e_deriv_e_t[k,j,0:4,i,k] * \
# een_rescaled_n[a,i,m]
# daccu[0:4] = daccu[0:4] + een_rescaled_e_deriv_e_t[k,j,0:4,i,k] * \
# een_rescaled_n[a,i,m]
accu2 = accu2 + accu * een_rescaled_n[a,j,m+l]
# factor_een = factor_een + accu2 * cn
print("factor_een:",factor_een)
#+end_src
#+RESULTS:
: (6, 10, 4, 10)
: factor_een: 0.0
#+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
double factor_een_deriv_e[4][walk_num][elec_num];
rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0][0]),4*walk_num*elec_num);
assert(fabs(factor_een_deriv_e[0][0][0] + 0.0005481671107226865) < 1e-12);
#+end_src
** TODO Jastrow VGL functions
* End of files :noexport:
#+begin_src c :tangle (eval h_private_type)
#endif
#+end_src
#+begin_src c :tangle (eval h_private_func)
#endif
#+end_src
*** Test
#+begin_src c :tangle (eval c_test)
rc = qmckl_context_destroy(context);
assert (rc == QMCKL_SUCCESS);
return 0;
}
#+end_src
# -*- mode: org -*-
# vim: syntax=c
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