mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-07-18 08:53:47 +02:00
255 lines
9.2 KiB
Org Mode
255 lines
9.2 KiB
Org Mode
#+TITLE: Jastrow Factor
|
|
#+SETUPFILE: ../tools/theme.setup
|
|
#+INCLUDE: ../tools/lib.org
|
|
|
|
Functions for the calculation of the Jastrow factor \(f_{ee}, f_{en}, f_{een}\).
|
|
These are stored in the ~factor_ee~, ~factor_en~, and ~factor_een~ variables.
|
|
The ~jastrow~ structure contains all the information required to build
|
|
these factors along with their derivatives.
|
|
|
|
* Headers :noexport:
|
|
#+begin_src elisp :noexport :results none
|
|
(org-babel-lob-ingest "../tools/lib.org")
|
|
#+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 "chbrclf.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
|
|
|------------+-------------------------------------------+-----+-------------------------------------------------------------------|
|
|
| ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data |
|
|
| ~int64_t~ | ~aord_num~ | in | The number of a coeffecients |
|
|
| ~int64_t~ | ~bord_num~ | in | The number of b coeffecients |
|
|
| ~int64_t~ | ~cord_num~ | in | The number of c coeffecients |
|
|
| ~uint64_t~ | ~type_nuc_num~ | in | Number of Nucleii types |
|
|
| ~double~ | ~aord_vector[aord_num + 1][type_nuc_num]~ | in | Order of a polynomial coefficients |
|
|
| ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients |
|
|
| ~double~ | ~cord_vector[cord_num][type_nuc_num]~ | in | Order of c polynomial coefficients |
|
|
| ~double~ | ~factor_ee~ | out | Jastrow factor: electron-electron part |
|
|
| ~double~ | ~factor_en~ | out | Jastrow factor: electron-nucleus part |
|
|
| ~double~ | ~factor_een~ | out | Jastrow factor: electron-electron-nucleus part |
|
|
| ~double~ | ~factor_ee_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
|
|
| ~double~ | ~factor_en_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
|
|
| ~double~ | ~factor_een_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
|
|
|
|
computed data:
|
|
|
|
|-------------------+--------------------------------------------+-------------------------------------------------|
|
|
| ~uint64_t~ | ~dim_cord_vec~ | Number of unique C coefficients |
|
|
| ~coord_vect_full~ | ~[dim_cord_vec][nuc_num]~ | vector of non-zero coefficients |
|
|
| ~lkpm_of_cindex~ | ~[4][dim_cord_vec]~ | Transform l,k,p, and m into consecutive indices |
|
|
| ~tmp_c~ | ~[elec_num][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
|
|
| ~dtmp_c~ | ~[elec_num][4][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
|
|
|
|
For H2O we have the following data:
|
|
|
|
#+BEGIN_EXAMPLE
|
|
type_nuc_num = 1
|
|
aord_num = 5
|
|
bord_num = 5
|
|
cord_num = 23
|
|
dim_cord_vec = 23
|
|
|
|
aord_vector = [ 0.000000000000000E+000, 0.000000000000000E+000, -0.380512000000000E+000,
|
|
-0.157996000000000E+000, -3.155800000000000E-002, 2.151200000000000E-002]
|
|
|
|
bord_vector = [ 0.500000000000000E-000, 0.153660000000000E-000, 6.722620000000000E-002,
|
|
2.157000000000000E-002, 7.309600000000000E-003, 2.866000000000000E-003]
|
|
|
|
cord_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 ]
|
|
|
|
cord_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_of_cindex =
|
|
[ 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 ]
|
|
|
|
|
|
#+END_EXAMPLE
|
|
|
|
|
|
|
|
** 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;
|
|
uint64_t type_nuc_num;
|
|
double * aord_vector;
|
|
double * bord_vector;
|
|
double * cord_vector;
|
|
double * factor_ee;
|
|
double * factor_en;
|
|
double * factor_een;
|
|
double * factor_ee_deriv_e;
|
|
double * factor_en_deriv_e;
|
|
double * factor_een_deriv_e;
|
|
uint64_t dim_cord_vec;
|
|
double * coord_vect_full;
|
|
double * tmp_c;
|
|
double * dtmp_c;
|
|
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_private_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* const) context;
|
|
assert (ctx != NULL);
|
|
|
|
ctx->jastrow.uninitialized = (1 << 4) - 1;
|
|
|
|
/* Default values */
|
|
|
|
return QMCKL_SUCCESS;
|
|
}
|
|
#+end_src
|
|
|
|
|
|
#+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* const) context;
|
|
assert (ctx != NULL);
|
|
|
|
return ctx->jastrow.provided;
|
|
}
|
|
#+end_src
|
|
|
|
|
|
|
|
* End of files :noexport:
|
|
|
|
#+begin_src c :tangle (eval h_private_type)
|
|
#endif
|
|
#+end_src
|
|
|
|
*** Test
|
|
#+begin_src c :tangle (eval c_test)
|
|
qmckl_exit_code rc = qmckl_context_destroy(context);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
return 0;
|
|
}
|
|
#+end_src
|
|
|
|
|
|
# -*- mode: org -*-
|
|
# vim: syntax=c
|
|
|
|
|
|
|