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test passed

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This commit is contained in:
Gianfranco Abrusci 2022-04-07 15:41:22 +02:00
parent e496667189
commit 12ccb09b86
1 changed files with 11 additions and 25 deletions
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org/qmckl_jastrow.org
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@ -2154,8 +2154,6 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
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
@ -2194,7 +2192,9 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
factor_ee_deriv_e( j, ii, nw) = factor_ee_deriv_e( j, ii, nw) + spin_fact * bord_vector(1) * &
dx(ii) * invden2 + pow_ser_g(ii)
print *, tmp_kk, factor_ee_deriv_e(j,ii,nw)
end do
tmp_kk = tmp_kk + 1
ii = 4
lap2 = lap2 * dx(ii) * third
@ -2262,7 +2262,7 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
printf("%d\t\t\%lf\n", tmp_kk, factor_ee_deriv_e[tmp_kk]);
}
*/
printf("%d\n", elec_num);
third = 1.0 / 3.0;
for (int nw = 0; nw < walk_num; ++nw) {
@ -2270,8 +2270,6 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
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;
@ -2284,30 +2282,16 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
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) \
dx[2] = ee_distance_rescaled_deriv_e[2 \
+ 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) \
dx[3] = ee_distance_rescaled_deriv_e[3 \
+ j * 4 + i * 4 * elec_num \
+ nw * 4 * elec_num * elec_num];
@ -2332,16 +2316,18 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
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 ] += \
factor_ee_deriv_e[i + ii * elec_num + nw * elec_num * 4 ] += \
+ spin_fact * bord_vector[0] * dx[ii] * invden2 \
+ pow_ser_g[ii] ;
printf("%d\t%lf\n", tmp_kk, factor_ee_deriv_e[i+ii*elec_num+nw*4*elec_num]);
}
tmp_kk = tmp_kk + 1;
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;
factor_ee_deriv_e[i + ii*elec_num + nw * elec_num * 4] += lap1 + lap2 + lap3;
}
}
@ -2582,13 +2568,13 @@ 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 */
/* DELETE FROM HERE
return QMCKL_SUCCESS;
TO HERE */
#+end_src
** Electron-nucleus component \(f_{en}\)