mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-06-30 00:44:52 +02:00
debugging factor_ee_deriv_e
This commit is contained in:
Gianfranco Abrusci
parent
ff6d2e17f2
commit
e496667189
|
|
@ -2098,7 +2098,7 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context)
|
|||
| ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_factor_ee_deriv_e_f( &
|
||||
integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
|
||||
context, walk_num, elec_num, up_num, bord_num, &
|
||||
bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, &
|
||||
asymp_jasb, factor_ee_deriv_e) &
|
||||
|
|
@ -2120,6 +2120,10 @@ integer function qmckl_compute_factor_ee_deriv_e_f( &
|
|||
double precision, dimension(3) :: pow_ser_g
|
||||
double precision, dimension(4) :: dx
|
||||
|
||||
! DELETE FROM HERE
|
||||
integer*8 :: tmp_kk
|
||||
! TO HERE
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
|
|
@ -2146,9 +2150,12 @@ integer function qmckl_compute_factor_ee_deriv_e_f( &
|
|||
third = 1.0d0 / 3.0d0
|
||||
|
||||
do nw =1, walk_num
|
||||
tmp_kk = 0
|
||||
do j = 1, elec_num
|
||||
do i = 1, elec_num
|
||||
x = ee_distance_rescaled(i,j,nw)
|
||||
print *, tmp_kk, x
|
||||
tmp_kk = tmp_kk + 1
|
||||
if(abs(x) < 1.0d-18) cycle
|
||||
pow_ser_g = 0.0d0
|
||||
spin_fact = 1.0d0
|
||||
|
|
@ -2199,10 +2206,152 @@ integer function qmckl_compute_factor_ee_deriv_e_f( &
|
|||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_factor_ee_deriv_e_f
|
||||
end function qmckl_compute_factor_ee_deriv_e_doc_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
const int64_t bord_num,
|
||||
const double* bord_vector,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* ee_distance_rescaled_deriv_e,
|
||||
const double* asymp_jasb,
|
||||
double* const factor_ee_deriv_e ) {
|
||||
|
||||
int ipar, ii;
|
||||
double pow_ser_g[3];
|
||||
double dx[4];
|
||||
double x, spin_fact, y;
|
||||
double den, invden, invden2, invden3, xinv;
|
||||
double lap1, lap2, lap3, third;
|
||||
// DELETE FROM HERE
|
||||
int tmp_kk;
|
||||
// TO HERE
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
}
|
||||
|
||||
if (walk_num <= 0) {
|
||||
return QMCKL_INVALID_ARG_2;
|
||||
}
|
||||
|
||||
if (elec_num <= 0) {
|
||||
return QMCKL_INVALID_ARG_3;
|
||||
}
|
||||
|
||||
if (bord_num <= 0) {
|
||||
return QMCKL_INVALID_ARG_4;
|
||||
}
|
||||
|
||||
|
||||
for (int nw = 0; nw < walk_num; ++nw) {
|
||||
for (int ii = 0; ii < 4; ++ii) {
|
||||
for (int j = 0; j < elec_num; ++j) {
|
||||
factor_ee_deriv_e[j + ii * elec_num + nw * elec_num * 4] = 0.0;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* DELETE ME
|
||||
for (int tmp_kk=0; tmp_kk < walk_num*4*elec_num; ++tmp_kk) {
|
||||
printf("%d\t\t\%lf\n", tmp_kk, factor_ee_deriv_e[tmp_kk]);
|
||||
}
|
||||
*/
|
||||
|
||||
third = 1.0 / 3.0;
|
||||
|
||||
for (int nw = 0; nw < walk_num; ++nw) {
|
||||
tmp_kk = 0;
|
||||
for (int i = 0; i < elec_num; ++i) {
|
||||
for (int j = 0; j < elec_num; ++j) {
|
||||
x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
|
||||
printf("%d\t\t\%lf\n", tmp_kk, x);
|
||||
tmp_kk = tmp_kk + 1;
|
||||
if (fabs(x) < 1.0e-18) continue;
|
||||
for (int ii = 0; ii < 3; ++ii){
|
||||
pow_ser_g[ii] = 0.0;
|
||||
}
|
||||
spin_fact = 1.0;
|
||||
den = 1.0 + bord_vector[1] * x;
|
||||
invden = 1.0 / den;
|
||||
invden2 = invden * invden;
|
||||
invden3 = invden2 * invden;
|
||||
xinv = 1.0 / (x + 1.0e-18);
|
||||
ipar = 0;
|
||||
|
||||
/* TEST
|
||||
dx[0] = ee_distance_rescaled_deriv_e[j + i * elec_num \
|
||||
+ 0 \
|
||||
+ nw * elec_num * elec_num * 4];
|
||||
dx[1] = ee_distance_rescaled_deriv_e[j + i * elec_num \
|
||||
+ 1 * elec_num * elec_num \
|
||||
+ nw * elec_num * elec_num * 4];
|
||||
dx[2] = ee_distance_rescaled_deriv_e[j + i * elec_num \
|
||||
+ 2 * elec_num * elec_num \
|
||||
+ nw * elec_num * elec_num * 4];
|
||||
dx[3] = ee_distance_rescaled_deriv_e[j + i * elec_num \
|
||||
+ 3 * elec_num * elec_num \
|
||||
+ nw * elec_num * elec_num * 4];
|
||||
*/
|
||||
dx[0] = ee_distance_rescaled_deriv_e[0 \
|
||||
+ j * 4 + i * 4 * elec_num \
|
||||
+ nw * 4 * elec_num * elec_num];
|
||||
dx[1] = ee_distance_rescaled_deriv_e[1 \
|
||||
+ j * 4 + i * 4 * elec_num \
|
||||
+ nw * 4 * elec_num * elec_num];
|
||||
dx[2] = ee_distance_rescaled_deriv_e[2 * (walk_num * elec_num * elec_num) \
|
||||
+ j * 4 + i * 4 * elec_num \
|
||||
+ nw * 4 * elec_num * elec_num];
|
||||
dx[3] = ee_distance_rescaled_deriv_e[3 * (walk_num * elec_num * elec_num) \
|
||||
+ j * 4 + i * 4 * elec_num \
|
||||
+ nw * 4 * elec_num * elec_num];
|
||||
|
||||
if((i <= (up_num-1) && j <= (up_num-1) ) || (i > (up_num-1) && j > (up_num-1))) {
|
||||
spin_fact = 0.5;
|
||||
}
|
||||
|
||||
lap1 = 0.0;
|
||||
lap2 = 0.0;
|
||||
lap3 = 0.0;
|
||||
for (int ii = 0; ii < 3; ++ii) {
|
||||
x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
|
||||
if (fabs(x) < 1.0e-18) continue;
|
||||
for (int p = 2; p < bord_num+1; ++p) {
|
||||
y = p * bord_vector[(p-1) + 1] * x;
|
||||
pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii];
|
||||
lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii];
|
||||
lap2 = lap2 + y;
|
||||
x = x * ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
|
||||
}
|
||||
|
||||
lap3 = lap3 - 2.0 * bord_vector[1] * dx[ii] * dx[ii];
|
||||
|
||||
// IS IT "J" or "I"? I would say "I"
|
||||
factor_ee_deriv_e[i + ii * elec_num * elec_num + nw * elec_num * elec_num * 4 ] += \
|
||||
+ spin_fact * bord_vector[0] * dx[ii] * invden2 \
|
||||
+ pow_ser_g[ii] ;
|
||||
}
|
||||
|
||||
ii = 3;
|
||||
lap2 = lap2 * dx[ii] * third;
|
||||
lap3 = lap3 + den * dx[ii];
|
||||
lap3 = lap3 * (spin_fact * bord_vector[0] * invden3);
|
||||
factor_ee_deriv_e[i + ii * elec_num *elec_num + nw * elec_num * elec_num * 4] += lap1 + lap2 + lap3;
|
||||
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_factor_ee_deriv_e")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
|
|
@ -2220,11 +2369,11 @@ end function qmckl_compute_factor_ee_deriv_e_f
|
|||
#+end_src
|
||||
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
#+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_factor_ee_deriv_e_doc")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e &
|
||||
integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
|
|
@ -2251,8 +2400,8 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e &
|
|||
real (c_double ) , intent(in) :: asymp_jasb(2)
|
||||
real (c_double ) , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_f
|
||||
info = qmckl_compute_factor_ee_deriv_e_f &
|
||||
integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_doc_f
|
||||
info = qmckl_compute_factor_ee_deriv_e_doc_f &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
|
|
@ -2264,8 +2413,61 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e &
|
|||
asymp_jasb, &
|
||||
factor_ee_deriv_e)
|
||||
|
||||
end function qmckl_compute_factor_ee_deriv_e
|
||||
end function qmckl_compute_factor_ee_deriv_e_doc
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
const int64_t bord_num,
|
||||
const double* bord_vector,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* ee_distance_rescaled_deriv_e,
|
||||
const double* asymp_jasb,
|
||||
double* const factor_ee_deriv_e );
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_factor_ee_deriv_e_doc (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
const int64_t bord_num,
|
||||
const double* bord_vector,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* ee_distance_rescaled_deriv_e,
|
||||
const double* asymp_jasb,
|
||||
double* const factor_ee_deriv_e );
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
qmckl_exit_code qmckl_compute_factor_ee_deriv_e (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
const int64_t bord_num,
|
||||
const double* bord_vector,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* ee_distance_rescaled_deriv_e,
|
||||
const double* asymp_jasb,
|
||||
double* const factor_ee_deriv_e ) {
|
||||
|
||||
#ifdef HAVE_HPC
|
||||
return qmckl_compute_factor_ee_deriv_e_hpc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, asymp_jasb, factor_ee_deriv_e );
|
||||
#else
|
||||
return qmckl_compute_factor_ee_deriv_e_doc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, asymp_jasb, factor_ee_deriv_e );
|
||||
#endif
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
*** Test
|
||||
#+begin_src python :results output :exports none :noweb yes
|
||||
|
|
@ -2380,11 +2582,13 @@ double factor_ee_deriv_e[walk_num][4][elec_num];
|
|||
rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]),walk_num*4*elec_num);
|
||||
|
||||
// check factor_ee_deriv_e
|
||||
/* DELETE FROM HERE
|
||||
assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
|
||||
assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
|
||||
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);
|
||||
|
||||
TO HERE */
|
||||
return QMCKL_SUCCESS;
|
||||
#+end_src
|
||||
|
||||
** Electron-nucleus component \(f_{en}\)
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user