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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 12:57:20 +01:00

Added function to compute asymmetric factor. #22

This commit is contained in:
vijay gopal chilkuri 2021-06-25 08:54:50 +05:30
parent 7bac20bfae
commit 32c0e7c723

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@ -81,20 +81,25 @@ int main() {
| ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b 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~ | ~cord_vector[cord_num][type_nuc_num]~ | in | Order of c polynomial coefficients |
| ~double~ | ~factor_ee~ | out | Jastrow factor: electron-electron part | | ~double~ | ~factor_ee~ | out | Jastrow factor: electron-electron part |
| ~double~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part |
| ~double~ | ~factor_en~ | out | Jastrow factor: electron-nucleus part | | ~double~ | ~factor_en~ | out | Jastrow factor: electron-nucleus part |
| ~double~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part |
| ~double~ | ~factor_een~ | out | Jastrow factor: electron-electron-nucleus part | | ~double~ | ~factor_een~ | out | Jastrow factor: electron-electron-nucleus part |
| ~double~ | ~factor_een_date~ | 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_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_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 | | ~double~ | ~factor_een_deriv_e[4][nelec]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
computed data: computed data:
|-------------------+--------------------------------------------+-------------------------------------------------| |-----------+--------------------------------------------------+-------------------------------------------------|
| ~uint64_t~ | ~dim_cord_vec~ | Number of unique C coefficients | | ~int64_t~ | ~dim_cord_vec~ | Number of unique C coefficients |
| ~coord_vect_full~ | ~[dim_cord_vec][nuc_num]~ | vector of non-zero coefficients | | ~double~ | ~asymp_jasb[2]~ | Asymptotic component |
| ~lkpm_of_cindex~ | ~[4][dim_cord_vec]~ | Transform l,k,p, and m into consecutive indices | | ~int64_t~ | ~asymp_jasb_date~ | Asymptotic component |
| ~tmp_c~ | ~[elec_num][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients | | ~double~ | ~coord_vect_full[dim_cord_vec][nuc_num]~ | vector of non-zero coefficients |
| ~dtmp_c~ | ~[elec_num][4][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients | | ~int64_t~ | ~lkpm_of_cindex[4][dim_cord_vec]~ | Transform l,k,p, and m into consecutive indices |
| ~double~ | ~tmp_c[elec_num][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
| ~double~ | ~dtmp_c[elec_num][4][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
For H2O we have the following data: For H2O we have the following data:
@ -143,8 +148,6 @@ lkpm_of_cindex =
5, 2 ] 5, 2 ]
#+END_EXAMPLE #+END_EXAMPLE
** Data structure ** Data structure
#+begin_src c :comments org :tangle (eval h_private_type) #+begin_src c :comments org :tangle (eval h_private_type)
@ -154,9 +157,16 @@ typedef struct qmckl_jastrow_struct{
int64_t bord_num; int64_t bord_num;
int64_t cord_num; int64_t cord_num;
int64_t type_nuc_num; int64_t type_nuc_num;
int64_t asymp_jasb_date;
int64_t tmp_c_date;
int64_t dtmp_c_date;
int64_t factor_ee_date;
int64_t factor_en_date;
int64_t factor_een_date;
double * aord_vector; double * aord_vector;
double * bord_vector; double * bord_vector;
double * cord_vector; double * cord_vector;
double * asymp_jasb;
double * factor_ee; double * factor_ee;
double * factor_en; double * factor_en;
double * factor_een; double * factor_een;
@ -202,7 +212,6 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
} }
#+end_src #+end_src
** Access functions ** Access functions
#+begin_src c :comments org :tangle (eval h_func) :exports none #+begin_src c :comments org :tangle (eval h_func) :exports none
@ -718,12 +727,243 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
int64_t nucl_num = 0; /* ----------------------------------- */
/* 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. nuc_num
2. en_distances_rescaled
*/
if (!(ctx->nucleus.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_nucleus",
NULL);
}
qmckl_exit_code rc = QMCKL_FAILURE; qmckl_exit_code rc = QMCKL_FAILURE;
/* ----------------------------------- */
/* Start calculation of data */
/* ----------------------------------- */
} }
#+end_src #+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.
** Asymptotic component for \(J_{ee}\)
Calculate the asymptotic component ~asymp_jasb~ to be substracted from the final
electron-electron jastrow factor \(f_{ee}\). The asymptotic componenet is calculated
via the ~bord_vector~ and the electron-electron rescale factor ~rescale_factor_kappa~.
\[
J_{asymp} = \frac{b_1 \kappa^-1}{1 + b_2 \kappa^-1}
\]
*** 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);
#+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)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_asymp_jasb(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = 2;
memcpy(asymp_jasb, ctx->jastrow.asymp_jasb, 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_asymp_jasb(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_asymp_jasb(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* const) context;
assert (ctx != NULL);
/* Check if ee kappa is provided */
double rescale_factor_kappa_ee;
rc = qmckl_get_electron_rescale_factor_ee(context, &rescale_factor_kappa_ee);
if(rc != QMCKL_SUCCESS) return rc;
/* 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;
}
qmckl_exit_code rc =
qmckl_compute_asymp_jasb(context,
ctx->jastrow.bord_num,
ctx->jastrow.bord_vector,
rescale_factor_kappa_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_asymp_jasb
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_asymp_jasb_args
| qmckl_context | context | in | Global state |
| int64_t | bord_num | in | Number of electrons |
| double | bord_vector[bord_num + 1] | in | Number of walkers |
| double | rescale_factor_kappa_ee | in | Electron coordinates |
| double | asymp_jasb[2] | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, rescale_factor_kappa_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) :: bord_vector(bord_num)
double precision , intent(in) :: rescale_factor_kappa_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_kappa_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 = bord_vector(1) * kappa_inv / (1.0d0 + bord_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) + bord_vector(p + 1) * x
end do
end do
end function qmckl_compute_asymp_jasb_f
#+end_src
#+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_asymp_jasb (
const qmckl_context context,
const int64_t bord_num,
const double* bord_vector,
const double rescale_factor_kappa_ee,
double* const asymp_jasb );
#+end_src
#+CALL: generate_c_interface(table=qmckl_asymp_jasb_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_asymp_jasb &
(context, bord_num, bord_vector, rescale_factor_kappa_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) :: bord_vector(bord_num + 1)
real (c_double ) , intent(in) , value :: rescale_factor_kappa_ee
real (c_double ) , intent(out) :: asymp_jasb(2)
integer(c_int32_t), external :: qmckl_compute_asymp_jasb_f
info = qmckl_compute_asymp_jasb_f &
(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb)
end function qmckl_compute_asymp_jasb
#+end_src
*** Test
* End of files :noexport: * End of files :noexport:
#+begin_src c :tangle (eval h_private_type) #+begin_src c :tangle (eval h_private_type)