mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-06-30 00:44:52 +02:00
Working on factor_en_deriv_e. #22
This commit is contained in:
vijay gopal chilkuri
parent
7c226d0a99
commit
0f761ae86c
|
|
@ -63,29 +63,29 @@ int main() {
|
|||
|
||||
The following data stored in the context:
|
||||
|
||||
| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
|
||||
| ~num~ | ~int64_t~ | Total number of electrons |
|
||||
| ~up_num~ | ~int64_t~ | Number of up-spin electrons |
|
||||
| ~down_num~ | ~int64_t~ | Number of down-spin electrons |
|
||||
| ~walk_num~ | ~int64_t~ | Number of walkers |
|
||||
| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
|
||||
| ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor |
|
||||
| ~provided~ | ~bool~ | If true, ~electron~ is valid |
|
||||
| ~coord_new~ | ~double[walk_num][3][num]~ | New set of electron coordinates |
|
||||
| ~coord_old~ | ~double[walk_num][3][num]~ | Old set of electron coordinates |
|
||||
| ~coord_new_date~ | ~uint64_t~ | Last modification date of the coordinates |
|
||||
| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
|
||||
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
|
||||
| ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~ee_distance_rescaled~ | ~double[walk_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[walk_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[walk_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[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives |
|
||||
| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
||||
| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
|
||||
| ~num~ | ~int64_t~ | Total number of electrons |
|
||||
| ~up_num~ | ~int64_t~ | Number of up-spin electrons |
|
||||
| ~down_num~ | ~int64_t~ | Number of down-spin electrons |
|
||||
| ~walk_num~ | ~int64_t~ | Number of walkers |
|
||||
| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
|
||||
| ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor |
|
||||
| ~provided~ | ~bool~ | If true, ~electron~ is valid |
|
||||
| ~coord_new~ | ~double[walk_num][3][num]~ | New set of electron coordinates |
|
||||
| ~coord_old~ | ~double[walk_num][3][num]~ | Old set of electron coordinates |
|
||||
| ~coord_new_date~ | ~uint64_t~ | Last modification date of the coordinates |
|
||||
| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
|
||||
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
|
||||
| ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~ee_distance_rescaled~ | ~double[walk_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[walk_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[walk_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[walk_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 |
|
||||
|
||||
** Data structure
|
||||
|
||||
|
|
@ -2112,7 +2112,7 @@ assert(fabs(en_distance_rescaled[1][0][1] - 0.9584331688679852) < 1.e-12);
|
|||
The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$
|
||||
needs to be perturbed with respect to the nuclear coordinates.
|
||||
This data is stored in the ~en_distance_rescaled_deriv_e~ tensor. The
|
||||
The first three elements of this three index tensor ~[4][num][num]~ gives the
|
||||
The first three elements of this three index tensor ~[4][nucl_num][elec_num]~ gives the
|
||||
derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
|
||||
gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$.
|
||||
|
||||
|
|
|
|||
|
|
@ -2129,7 +2129,6 @@ assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
|
|||
|
||||
#+end_src
|
||||
|
||||
|
||||
** Electron-nucleus component \(f_{en}\)
|
||||
|
||||
Calculate the electron-electron jastrow component ~factor_en~ using the ~aord_vector~
|
||||
|
|
@ -2422,6 +2421,333 @@ assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
|
|||
|
||||
#+end_src
|
||||
|
||||
** Electron-nucleus component derivative \(f'_{en}\)
|
||||
|
||||
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);
|
||||
#+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)
|
||||
{
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
rc = qmckl_provide_factor_en_deriv_e(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
memcpy(factor_en_deriv_e, ctx->jastrow.factor_en_deriv_e, ctx->electron.walk_num*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_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_factor_en_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* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
/* Check if en rescaled distance is provided */
|
||||
rc = qmckl_provide_en_distance_rescaled(context);
|
||||
if(rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->date > ctx->jastrow.factor_en_deriv_e_date) {
|
||||
|
||||
/* 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.walk_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_factor_en_deriv_e",
|
||||
NULL);
|
||||
}
|
||||
ctx->jastrow.factor_en_deriv_e = factor_en_deriv_e;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_factor_en_deriv_e(context,
|
||||
ctx->electron.walk_num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->jastrow.type_nucl_num,
|
||||
ctx->jastrow.type_nucl_vector,
|
||||
ctx->jastrow.aord_num,
|
||||
ctx->jastrow.aord_vector,
|
||||
ctx->electron.en_distance_rescaled,
|
||||
ctx->electron.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
|
||||
| qmckl_context | context | in | Global state |
|
||||
| int64_t | walk_num | in | Number of walkers |
|
||||
| int64_t | elec_num | in | Number of electrons |
|
||||
| int64_t | nucl_num | in | Number of nucleii |
|
||||
| int64_t | type_nucl_num | in | Number of unique nuclei |
|
||||
| int64_t | type_nucl_vector[type_nucl_num] | in | IDs of unique nucleii |
|
||||
| int64_t | aord_num | in | Number of coefficients |
|
||||
| double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients |
|
||||
| double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances |
|
||||
| double | en_distance_rescaled_deriv_e[walk_num][4][nucl_num][elec_num] | in | Electron-nucleus distance derivatives |
|
||||
| double | factor_en_deriv_e[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, aord_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(type_nucl_num)
|
||||
double precision , intent(in) :: aord_vector(aord_num, nucl_num)
|
||||
double precision , intent(in) :: en_distance_rescaled(walk_num, elec_num, nucl_num)
|
||||
double precision , intent(in) :: en_distance_rescaled_deriv_e(walk_num, 4, elec_num, nucl_num)
|
||||
double precision , intent(out) :: factor_en_deriv_e(walk_num,4,elec_num)
|
||||
|
||||
integer*8 :: i, a, p, ipar, nw, ii
|
||||
double precision :: x, spin_fact, 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(nw, i, a)
|
||||
if(abs(x) < 1.0d-18) continue
|
||||
power_ser_g = 0.0d0
|
||||
den = 1.0d0 + aord_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(nw, ii, i, a)
|
||||
end do
|
||||
|
||||
lap1 = 0.0d0
|
||||
lap2 = 0.0d0
|
||||
lap3 = 0.0d0
|
||||
do ii = 1, 3
|
||||
x = en_distance_rescaled(nw, i, a)
|
||||
do p = 2, aord_num
|
||||
y = p * aord_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(nw, i, a)
|
||||
end do
|
||||
|
||||
lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii)
|
||||
|
||||
factor_en_deriv_e(nw, ii, i) = factor_en_deriv_e(nw, ii, i) + aord_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 * aord_vector(1, type_nucl_vector(a)) * invden3
|
||||
factor_en_deriv_e(nw, ii, i) = factor_en_deriv_e(nw, ii, i) + 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"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
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* aord_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, &
|
||||
aord_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(type_nucl_num)
|
||||
integer (c_int64_t) , intent(in) , value :: aord_num
|
||||
real (c_double ) , intent(in) :: aord_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, &
|
||||
aord_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>>
|
||||
|
||||
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 + aord_vector[(p-1) + 1][type_nucl_vector[a]-1] * x
|
||||
|
||||
factor_en = factor_en + aord_vector[0][type_nucl_vector[a]-1] * en_distance_rescaled[i][a] \
|
||||
/ (1.0 + aord_vector[1][type_nucl_vector[a]-1] * en_distance_rescaled[i][a]) \
|
||||
+ pow_ser
|
||||
print("factor_en :",factor_en)
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
: factor_en : -5.865822569188727
|
||||
|
||||
|
||||
#+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);
|
||||
//
|
||||
//// calculate factor_en
|
||||
//assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user