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Fixed Jastrow with asymptotic values

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This commit is contained in:
Anthony Scemama 2022-11-17 19:20:12 +01:00
parent da2d8f6250
commit 6fb14c9a3a
1 changed files with 299 additions and 98 deletions
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@ -273,6 +273,7 @@ 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
@ -678,7 +679,7 @@ qmckl_set_jastrow_a_vector(qmckl_context context,
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) ) {
if (size_max < (aord_num+1)*type_nucl_num ) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_a_vector",
@ -859,6 +860,14 @@ qmckl_set_jastrow_rescale_factor_en(qmckl_context context,
<<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,
@ -866,7 +875,7 @@ qmckl_set_jastrow_rescale_factor_en(qmckl_context context,
"Null pointer");
}
if (size_max < ctx->nucleus.num) {
if (size_max < ctx->jastrow.type_nucl_num) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_jastrow_rescale_factor_en",
@ -948,8 +957,15 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
ctx->jastrow.gpu_offload = true; // ctx->electron.num > 100;
#endif
qmckl_exit_code rc;
qmckl_exit_code rc = qmckl_context_touch(context);
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;
@ -1683,8 +1699,11 @@ qmckl_get_jastrow_asymp_jasb(qmckl_context context,
qmckl_exit_code rc;
/* Provided in finalize_jastrow */
/*
rc = qmckl_provide_jastrow_asymp_jasb(context);
if (rc != QMCKL_SUCCESS) return rc;
if(rc != QMCKL_SUCCESS) return rc;
*/
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
@ -2099,8 +2118,11 @@ qmckl_exit_code qmckl_provide_jastrow_factor_ee(qmckl_context context)
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) {
@ -3012,8 +3034,11 @@ qmckl_get_jastrow_asymp_jasa(qmckl_context context,
qmckl_exit_code rc;
/* Provided in finalize_jastrow */
/*
rc = qmckl_provide_jastrow_asymp_jasa(context);
if (rc != QMCKL_SUCCESS) return rc;
if(rc != QMCKL_SUCCESS) return rc;
*/
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
@ -3096,9 +3121,9 @@ qmckl_exit_code qmckl_provide_jastrow_asymp_jasa(qmckl_context context)
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.type_nucl_num,
ctx->jastrow.asymp_jasa);
if (rc != QMCKL_SUCCESS) {
return rc;
@ -3123,14 +3148,14 @@ qmckl_exit_code qmckl_provide_jastrow_asymp_jasa(qmckl_context context)
|---------------------+-------------------------------------+--------+----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state |
| ~aord_num~ | ~int64_t~ | in | Order of the polynomial |
| ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | Values of a |
| ~rescale_factor_en~ | ~double~ | in | Electron nucleus distances |
| ~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, a_vector, &
rescale_factor_en, type_nucl_num, asymp_jasa) &
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
@ -3164,9 +3189,9 @@ integer function qmckl_compute_jastrow_asymp_jasa_f(context, aord_num, a_vector,
asymp_jasa(i) = a_vector(1,i) * kappa_inv / (1.0d0 + a_vector(2,i) * kappa_inv)
x = kappa_inv
do p = 1, aord_num
do p = 2, aord_num
x = x * kappa_inv
asymp_jasa(i) = asymp_jasa(i) + a_vector(p + 1, i) * x
asymp_jasa(i) = asymp_jasa(i) + a_vector(p+1, i) * x
end do
end do
@ -3174,13 +3199,39 @@ integer function qmckl_compute_jastrow_asymp_jasa_f(context, aord_num, a_vector,
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,
const int64_t type_nucl_num,
double* const asymp_jasa ) {
if (context == QMCKL_NULL_CONTEXT){
@ -3193,7 +3244,7 @@ qmckl_exit_code qmckl_compute_jastrow_asymp_jasa (
for (int i = 0 ; i <= type_nucl_num; ++i) {
const double kappa_inv = 1.0 / rescale_factor_en[i];
asymp_jasa[i] = a_vector[0 + aord_num*i] * kappa_inv / (1.0 + a_vector[1 + aord_num*i] * kappa_inv);
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){
@ -3204,19 +3255,21 @@ qmckl_exit_code qmckl_compute_jastrow_asymp_jasa (
return QMCKL_SUCCESS;
}
*/
#+end_src
# #+CALL: generate_c_header(table=qmckl_asymp_jasa_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+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 type_nucl_num,
double* const asymp_jasa );
#+end_src
#+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
@ -3225,7 +3278,6 @@ 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):
@ -3240,13 +3292,11 @@ print("asymp_jasa[i] : ", asymp_jasa)
#+begin_src c :tangle (eval c_test)
double asymp_jasa[2];
rc = qmckl_get_jastrow_asymp_jasa(context, asymp_jasa, nucl_num);
rc = qmckl_get_jastrow_asymp_jasa(context, asymp_jasa, type_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
@ -3350,6 +3400,12 @@ qmckl_exit_code qmckl_provide_jastrow_factor_en(qmckl_context context)
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) {
@ -3390,6 +3446,7 @@ qmckl_exit_code qmckl_provide_jastrow_factor_en(qmckl_context context)
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;
@ -3421,13 +3478,14 @@ qmckl_exit_code qmckl_provide_jastrow_factor_en(qmckl_context context)
| ~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, factor_en) &
en_distance_rescaled, asymp_jasa, factor_en) &
result(info)
use qmckl
implicit none
@ -3436,6 +3494,7 @@ integer function qmckl_compute_factor_en_f( &
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
@ -3468,34 +3527,81 @@ integer function qmckl_compute_factor_en_f( &
return
endif
factor_en = 0.0d0
do nw =1, walk_num
do a = 1, nucl_num
do i = 1, elec_num
x = en_distance_rescaled(i, a, nw)
power_ser = 0.0d0
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
do p = 2, aord_num
x = x * en_distance_rescaled(i, a, nw)
power_ser = power_ser + a_vector(p + 1, type_nucl_vector(a)) * x
end do
factor_en(nw) = factor_en(nw) + a_vector(1, type_nucl_vector(a)) * &
en_distance_rescaled(i, a, nw) / &
(1.0d0 + a_vector(2, type_nucl_vector(a)) * &
en_distance_rescaled(i, a, nw)) &
+ power_ser
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,
@ -3506,6 +3612,7 @@ qmckl_exit_code qmckl_compute_factor_en (
const int64_t aord_num,
const double* a_vector,
const double* en_distance_rescaled,
const double* asymp_jasa,
double* const factor_en ) {
double x, x1, power_ser;
@ -3571,35 +3678,40 @@ qmckl_exit_code qmckl_compute_factor_en (
power_ser;
}
factor_en[nw] = factor_en[nw] + asymp_jasa[type_nucl_vector[a];
}
}
return QMCKL_SUCCESS;
}
*/
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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,
double* const factor_en );
#+end_src
#+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):
@ -3608,18 +3720,20 @@ for a in range(0,nucl_num):
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
x = x * en_distance_rescaled[i][a]
pow_ser = pow_ser + a_vector[(p-1) + 1][type_nucl_vector[a]-1] * x
factor_en = factor_en + a_vector[0][type_nucl_vector[a]-1] * en_distance_rescaled[i][a] \
/ (1.0 + a_vector[1][type_nucl_vector[a]-1] * en_distance_rescaled[i][a]) \
factor_en = factor_en + a_vector[0][type_nucl_vector[a]-1] * x \
/ (1.0 + a_vector[1][type_nucl_vector[a]-1] * x) \
+ pow_ser
factor_en -= asymp_jasa[type_nucl_vector[a]-1]
print("factor_en :",factor_en)
#+end_src
#+RESULTS:
: factor_en : -5.865822569188727
: asymp_jasa[i] : [-0.548554]
: factor_en : 5.1052574308112755
#+begin_src c :tangle (eval c_test)
@ -3630,7 +3744,7 @@ double factor_en[walk_num];
rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
// calculate factor_en
assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
assert(fabs(5.1052574308112755 - factor_en[0]) < 1.e-12);
#+end_src
@ -3786,7 +3900,7 @@ qmckl_exit_code qmckl_provide_jastrow_factor_en_deriv_e(qmckl_context context)
| ~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 |
| ~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 |
@ -5893,6 +6007,8 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
qmckl_compute_en_distance_rescaled_deriv_e(context,
ctx->electron.num,
ctx->nucleus.num,
ctx->jastrow.type_nucl_num,
ctx->jastrow.type_nucl_vector,
ctx->jastrow.rescale_factor_en,
ctx->electron.walker.num,
ctx->electron.walker.point.coord.data,
@ -5922,6 +6038,8 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
| ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~type_nucl_num~ | ~int64_t~ | in | Number of nucleus types |
| ~type_nucl_vector~ | ~int64_t[type_nucl_num]~ | in | Array of nucleus types |
| ~rescale_factor_en~ | ~double[nucl_num]~ | in | The factors for rescaled distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
@ -5930,7 +6048,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
rescale_factor_en, walk_num, elec_coord, &
type_nucl_num, type_nucl_vector, rescale_factor_en, walk_num, elec_coord, &
nucl_coord, en_distance_rescaled_deriv_e) &
result(info)
use qmckl
@ -5938,6 +6056,8 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(type_nucl_num)
double precision , intent(in) :: rescale_factor_en(nucl_num)
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
@ -5974,7 +6094,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
do k=1,walk_num
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, 1_8, &
elec_coord(1,k,1), elec_num*walk_num, coord, 1_8, &
en_distance_rescaled_deriv_e(1,1,i,k), elec_num, rescale_factor_en(i))
en_distance_rescaled_deriv_e(1,1,i,k), elec_num, rescale_factor_en(type_nucl_vector(i)))
if (info /= QMCKL_SUCCESS) then
return
endif
@ -5989,6 +6109,8 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
const qmckl_context context,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t type_nucl_num,
int64_t* const type_nucl_vector,
const double* rescale_factor_en,
const int64_t walk_num,
const double* elec_coord,
@ -6004,6 +6126,8 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
(context, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
rescale_factor_en, &
walk_num, &
elec_coord, &
@ -6017,6 +6141,8 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: elec_num
integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: type_nucl_num
integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num)
real (c_double ) , intent(in) :: rescale_factor_en(nucl_num)
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3)
@ -6028,6 +6154,8 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_deriv_e (
(context, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
rescale_factor_en, &
walk_num, &
elec_coord, &
@ -6189,6 +6317,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
ctx->electron.walker.num,
ctx->electron.num,
ctx->nucleus.num,
ctx->jastrow.type_nucl_num,
ctx->jastrow.type_nucl_vector,
ctx->jastrow.cord_num,
ctx->jastrow.rescale_factor_en,
ctx->electron.en_distance,
@ -6218,6 +6348,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~type_nucl_num~ | ~int64_t~ | in | Number of atom types |
| ~type_nucl_vector~ | ~int64_t[type_nucl_num]~ | in | Types of atoms |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
@ -6225,7 +6357,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_een_rescaled_n_f( &
context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_en, &
context, walk_num, elec_num, nucl_num, &
type_nucl_num, type_nucl_vector, cord_num, rescale_factor_en, &
en_distance, een_rescaled_n) &
result(info)
use qmckl
@ -6234,8 +6367,10 @@ integer function qmckl_compute_een_rescaled_n_f( &
integer*8 , intent(in) :: walk_num
integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(type_nucl_num)
integer*8 , intent(in) :: cord_num
double precision , intent(in) :: rescale_factor_en(nucl_num)
double precision , intent(in) :: rescale_factor_en(type_nucl_num)
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
double precision , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
double precision :: x
@ -6271,34 +6406,38 @@ integer function qmckl_compute_een_rescaled_n_f( &
! 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(i, a, 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
! 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(a) * en_distance(i, a, 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,
@ -6327,26 +6466,24 @@ qmckl_exit_code qmckl_compute_een_rescaled_n (
// Prepare table of exponentiated distances raised to appropriate power
for (int i = 0; i < (walk_num*(cord_num+1)*nucl_num*elec_num); ++i) {
een_rescaled_n[i] = 17.0;
een_rescaled_n[i] = 1.0;
}
for (int nw = 0; nw < walk_num; ++nw) {
for (int a = 0; a < nucl_num; ++a) {
for (int i = 0; i < elec_num; ++i) {
// prepare the actual een table
//een_rescaled_n(:, :, 0, nw) = 1.0d0
een_rescaled_n[i + a * elec_num + 0 + nw * elec_num*nucl_num*(cord_num+1)] = 1.0;
//een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(a) * en_distance(i, a, nw))
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = exp(-rescale_factor_en[a] * \
en_distance[i + a*elec_num + nw*elec_num*nucl_num]);
een_rescaled_n[i + a*elec_num + nw * elec_num*nucl_num*(cord_num+1)] = 1.0;
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] =
exp(-rescale_factor_en[type_nucl_vector[a]] * en_distance[i + a*elec_num + nw*elec_num*nucl_num]);
}
}
for (int l = 2; l < (cord_num+1); ++l){
for (int a = 0; a < nucl_num; ++a) {
for (int i = 0; i < elec_num; ++i) {
een_rescaled_n[i + a*elec_num + l*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = een_rescaled_n[i + a*elec_num + (l-1)*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] *\
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)];
een_rescaled_n[i + a*elec_num + l*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] =
een_rescaled_n[i + a*elec_num + (l-1)*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] *
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)];
}
}
}
@ -6355,8 +6492,56 @@ qmckl_exit_code qmckl_compute_een_rescaled_n (
return QMCKL_SUCCESS;
}
*/
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_een_rescaled_n &
(context, &
walk_num, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
cord_num, &
rescale_factor_en, &
en_distance, &
een_rescaled_n) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: elec_num
integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: type_nucl_num
integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num)
integer (c_int64_t) , intent(in) , value :: cord_num
real (c_double ) , intent(in) :: rescale_factor_en(nucl_num)
real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
real (c_double ) , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_een_rescaled_n_f
info = qmckl_compute_een_rescaled_n_f &
(context, &
walk_num, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
cord_num, &
rescale_factor_en, &
en_distance, &
een_rescaled_n)
end function qmckl_compute_een_rescaled_n
#+end_src
# #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
@ -6365,6 +6550,8 @@ qmckl_exit_code qmckl_compute_een_rescaled_n (
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t type_nucl_num,
int64_t* const type_nucl_vector,
const int64_t cord_num,
const double* rescale_factor_en,
const double* en_distance,
@ -6538,6 +6725,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
ctx->electron.walker.num,
ctx->electron.num,
ctx->nucleus.num,
ctx->jastrow.type_nucl_num,
ctx->jastrow.type_nucl_vector,
ctx->jastrow.cord_num,
ctx->jastrow.rescale_factor_en,
ctx->electron.walker.point.coord.data,
@ -6570,6 +6759,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~type_nucl_num~ | ~int64_t~ | in | Number of atom types |
| ~type_nucl_vector~ | ~int64_t[type_nucl_num]~ | in | Types of atoms |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances |
| ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
@ -6580,7 +6771,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
context, walk_num, elec_num, nucl_num, &
context, walk_num, elec_num, nucl_num, type_nucl_num, type_nucl_vector, &
cord_num, rescale_factor_en, &
coord_ee, coord_en, en_distance, een_rescaled_n, een_rescaled_n_deriv_e) &
result(info)
@ -6590,8 +6781,10 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
integer*8 , intent(in) :: walk_num
integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(type_nucl_num)
integer*8 , intent(in) :: cord_num
double precision , intent(in) :: rescale_factor_en(nucl_num)
double precision , intent(in) :: rescale_factor_en(type_nucl_num)
double precision , intent(in) :: coord_ee(elec_num,3,walk_num)
double precision , intent(in) :: coord_en(nucl_num,3)
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
@ -6647,7 +6840,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
do l = 0, cord_num
do a = 1, nucl_num
kappa_l = - dble(l) * rescale_factor_en(a)
kappa_l = - dble(l) * rescale_factor_en(type_nucl_vector(a))
do i = 1, elec_num
een_rescaled_n_deriv_e(i, 1, a, l, nw) = kappa_l * elnuc_dist_deriv_e(1, i, a)
een_rescaled_n_deriv_e(i, 2, a, l, nw) = kappa_l * elnuc_dist_deriv_e(2, i, a)
@ -6683,6 +6876,8 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t type_nucl_num,
int64_t* const type_nucl_vector,
const int64_t cord_num,
const double* rescale_factor_en,
const double* coord_ee,
@ -6701,6 +6896,8 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
walk_num, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
cord_num, &
rescale_factor_en, &
coord_ee, &
@ -6717,6 +6914,8 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: elec_num
integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: type_nucl_num
integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num)
integer (c_int64_t) , intent(in) , value :: cord_num
real (c_double ) , intent(in) :: rescale_factor_en(nucl_num)
real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num)
@ -6731,6 +6930,8 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
walk_num, &
elec_num, &
nucl_num, &
type_nucl_num, &
type_nucl_vector, &
cord_num, &
rescale_factor_en, &
coord_ee, &