mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 12:23:56 +01:00
Added asymp_a
This commit is contained in:
parent
ca15c2866d
commit
5a6d064ce0
@ -18,9 +18,10 @@
|
||||
$J_{\text{eN}}$ contains electron-nucleus terms:
|
||||
|
||||
\[
|
||||
J_{\text{eN}}(\mathbf{r},\mathbf{R}) = \sum_{i=1}^{N_\text{elec}} \sum_{\alpha=1}^{N_\text{nucl}}
|
||||
J_{\text{eN}}(\mathbf{r},\mathbf{R}) =
|
||||
\sum_{\alpha=1}^{N_\text{nucl}} \sum_{i=1}^{N_\text{elec}}
|
||||
\frac{a_{1,\alpha}\, g_\alpha(R_{i\alpha})}{1+a_{2,\alpha}\, g_\alpha(R_{i\alpha})} +
|
||||
\sum_{p=2}^{N_\text{ord}^a} a_{p+1,\alpha}\, [g_\alpha(R_{i\alpha})]^p - J_{eN}^\infty
|
||||
\sum_{p=2}^{N_\text{ord}^a} a_{p+1,\alpha}\, [g_\alpha(R_{i\alpha})]^p - J_{eN}^{\infty \alpha}
|
||||
\]
|
||||
|
||||
$J_{\text{ee}}$ contains electron-electron terms:
|
||||
@ -166,6 +167,8 @@ int main() {
|
||||
|-------------------------------------+-------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
|
||||
| ~dim_c_vector~ | ~int64_t~ | Number of unique C coefficients |
|
||||
| ~dim_c_vector_date~ | ~uint64_t~ | Number of unique C coefficients |
|
||||
| ~asymp_jasa~ | ~double[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 |
|
||||
@ -202,7 +205,7 @@ nucl_coord = np.array([ [0.000000, 0.000000 ],
|
||||
[0.000000, 0.000000 ],
|
||||
[0.000000, 2.059801 ] ])
|
||||
|
||||
elec_coord = [[[-0.250655104764153 , 0.503070975550133 , -0.166554344502303],
|
||||
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 ],
|
||||
@ -211,9 +214,9 @@ elec_coord = [[[-0.250655104764153 , 0.503070975550133 , -0.16655
|
||||
[-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]]];
|
||||
[ 0.397978144318712 , -0.254277292595981 , 2.54553335476344]]])
|
||||
|
||||
ee_distance_rescaled = [
|
||||
ee_distance_rescaled = np.array([
|
||||
[ 0.000000000000000, 0.000000000000000, 0.000000000000000,
|
||||
0.000000000000000, 0.000000000000000, 0.000000000000000,
|
||||
0.000000000000000, 0.000000000000000, 0.000000000000000,
|
||||
@ -253,7 +256,7 @@ ee_distance_rescaled = [
|
||||
[ 0.944400908070716, 0.922589018494961, 0.984615718580670,
|
||||
0.514328661540623, 0.692362267147064, 0.931894098453677,
|
||||
0.956034127544344, 0.931221472309472, 0.540903688625053,
|
||||
0.000000000000000 ]]
|
||||
0.000000000000000 ]])
|
||||
|
||||
en_distance_rescaled = np.transpose(np.array([
|
||||
[ 0.443570948411811 , 0.467602196999105 , 0.893870160799932 ,
|
||||
@ -276,16 +279,16 @@ bord_num = 5
|
||||
cord_num = 5
|
||||
dim_c_vector= 23
|
||||
type_nucl_vector = [ 1, 1]
|
||||
a_vector = [
|
||||
a_vector = np.array([
|
||||
[0.000000000000000E+000],
|
||||
[0.000000000000000E+000],
|
||||
[-0.380512000000000E+000],
|
||||
[-0.157996000000000E+000],
|
||||
[-3.155800000000000E-002],
|
||||
[2.151200000000000E-002]]
|
||||
[2.151200000000000E-002]])
|
||||
|
||||
b_vector = [ 0.500000000000000E-000, 0.153660000000000E-000, 6.722620000000000E-002,
|
||||
2.157000000000000E-002, 7.309600000000000E-003, 2.866000000000000E-003]
|
||||
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,
|
||||
@ -349,6 +352,7 @@ typedef struct qmckl_jastrow_struct{
|
||||
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;
|
||||
@ -364,6 +368,7 @@ typedef struct qmckl_jastrow_struct{
|
||||
double * a_vector;
|
||||
double * b_vector;
|
||||
double * c_vector;
|
||||
double * asymp_jasa;
|
||||
double * asymp_jasb;
|
||||
double * factor_ee;
|
||||
double * factor_en;
|
||||
@ -1696,6 +1701,22 @@ qmckl_get_jastrow_asymp_jasb(qmckl_context context,
|
||||
}
|
||||
#+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);
|
||||
@ -2957,6 +2978,277 @@ 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
|
||||
|
||||
** Asymptotic component for \(J_{eN}\)
|
||||
|
||||
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);
|
||||
}
|
||||
|
||||
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->nucleus.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->nucleus.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.a_vector,
|
||||
ctx->jastrow.rescale_factor_en,
|
||||
ctx->nucleus.num,
|
||||
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 |
|
||||
| ~a_vector~ | ~double[aord_num+1]~ | in | Values of a |
|
||||
| ~rescale_factor_en~ | ~double~ | in | Electron nucleus distances |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||
| ~asymp_jasa~ | ~double[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, a_vector, &
|
||||
rescale_factor_en, nucl_num, asymp_jasa) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: aord_num
|
||||
double precision , intent(in) :: a_vector(aord_num + 1)
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
double precision , intent(in) :: rescale_factor_en(nucl_num)
|
||||
double precision , intent(out) :: asymp_jasa(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,nucl_num
|
||||
|
||||
kappa_inv = 1.0d0 / rescale_factor_en(i)
|
||||
|
||||
asymp_jasa(i) = a_vector(1) * kappa_inv / (1.0d0 + a_vector(2) * kappa_inv)
|
||||
|
||||
x = kappa_inv
|
||||
do p = 1, aord_num
|
||||
x = x * kappa_inv
|
||||
asymp_jasa(i) = asymp_jasa(i) + a_vector(p + 1) * x
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
end function qmckl_compute_jastrow_asymp_jasa_f
|
||||
#+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 double* a_vector,
|
||||
double* const rescale_factor_en,
|
||||
const int64_t nucl_num,
|
||||
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 <= nucl_num; ++i) {
|
||||
const double kappa_inv = 1.0 / rescale_factor_en[i];
|
||||
asymp_jasa[i] = a_vector[0] * kappa_inv / (1.0 + a_vector[1] * 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] * x;
|
||||
}
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
# #+CALL: generate_c_header(table=qmckl_asymp_jasa_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_jastrow_asymp_jasa (
|
||||
const qmckl_context context,
|
||||
const int64_t aord_num,
|
||||
const double* a_vector,
|
||||
double* const rescale_factor_en,
|
||||
const int64_t nucl_num,
|
||||
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, nucl_num);
|
||||
|
||||
// calculate asymp_jasb
|
||||
printf("%e %e\n", asymp_jasa[0], -0.548554);
|
||||
printf("%e %e\n", asymp_jasa[1], -0.548554);
|
||||
assert(fabs(-0.548554 - asymp_jasa[0]) < 1.e-12);
|
||||
assert(fabs(-0.548554 - asymp_jasa[1]) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
** Electron-nucleus component \(f_{en}\)
|
||||
|
||||
Calculate the electron-electron jastrow component ~factor_en~ using the ~a_vector~
|
||||
|
||||
Loading…
Reference in New Issue
Block a user