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Fixed bug in Jastrow gradient and Laplacian

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Anthony Scemama 2023-09-12 17:48:11 +02:00
parent 4133a6ba0e
commit 5303bf88b3
1 changed files with 159 additions and 146 deletions
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@ -6067,7 +6067,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
double precision :: x, rij_inv, kappa_l double precision :: x, rij_inv, kappa_l
integer*8 :: i, j, k, l, nw, ii integer*8 :: i, j, k, l, nw, ii
allocate(elec_dist_gl(4,elec_num,elec_num)) allocate(elec_dist_gl(elec_num, 4, elec_num))
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -6098,19 +6098,19 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
do i = 1, j-1 do i = 1, j-1
rij_inv = 1.0d0 / ee_distance(i, j, nw) rij_inv = 1.0d0 / ee_distance(i, j, nw)
do ii = 1, 3 do ii = 1, 3
elec_dist_gl(ii, i, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
end do end do
elec_dist_gl(4, i, j) = 2.0d0 * rij_inv elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv
end do end do
elec_dist_gl(:, j, j) = 0.0d0 elec_dist_gl(j, :, j) = 0.0d0
do i = j+1, elec_num do i = j+1, elec_num
rij_inv = 1.0d0 / ee_distance(i, j, nw) rij_inv = 1.0d0 / ee_distance(i, j, nw)
do ii = 1, 3 do ii = 1, 3
elec_dist_gl(ii, i, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
end do end do
elec_dist_gl(4, i, j) = 2.0d0 * rij_inv elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv
end do end do
end do end do
@ -6119,24 +6119,20 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
kappa_l = - dble(l) * rescale_factor_ee kappa_l = - dble(l) * rescale_factor_ee
do j = 1, elec_num do j = 1, elec_num
do i = 1, elec_num do i = 1, elec_num
een_rescaled_e_gl(i, 1, j, l, nw) = kappa_l * elec_dist_gl(1, i, j) een_rescaled_e_gl(i, 1, j, l, nw) = kappa_l * elec_dist_gl(i, 1, j)
een_rescaled_e_gl(i, 2, j, l, nw) = kappa_l * elec_dist_gl(2, i, j) een_rescaled_e_gl(i, 2, j, l, nw) = kappa_l * elec_dist_gl(i, 2, j)
een_rescaled_e_gl(i, 3, j, l, nw) = kappa_l * elec_dist_gl(3, i, j) een_rescaled_e_gl(i, 3, j, l, nw) = kappa_l * elec_dist_gl(i, 3, j)
een_rescaled_e_gl(i, 4, j, l, nw) = kappa_l * elec_dist_gl(4, i, j) een_rescaled_e_gl(i, 4, j, l, nw) = kappa_l * elec_dist_gl(i, 4, j)
een_rescaled_e_gl(i, 4, j, l, nw) = een_rescaled_e_gl(i, 4, j, l, nw) & een_rescaled_e_gl(i, 4, j, l, nw) = een_rescaled_e_gl(i, 4, j, l, nw) &
+ een_rescaled_e_gl(i, 1, j, l, nw) * een_rescaled_e_gl(i, 1, j, l, nw) & + een_rescaled_e_gl(i, 1, j, l, nw) * een_rescaled_e_gl(i, 1, j, l, nw) &
+ een_rescaled_e_gl(i, 2, j, l, nw) * een_rescaled_e_gl(i, 2, j, l, nw) & + een_rescaled_e_gl(i, 2, j, l, nw) * een_rescaled_e_gl(i, 2, j, l, nw) &
+ een_rescaled_e_gl(i, 3, j, l, nw) * een_rescaled_e_gl(i, 3, j, l, nw) + een_rescaled_e_gl(i, 3, j, l, nw) * een_rescaled_e_gl(i, 3, j, l, nw)
een_rescaled_e_gl(i, 1, j, l, nw) = een_rescaled_e_gl(i, 1, j, l, nw) * & een_rescaled_e_gl(i,1,j,l,nw) = een_rescaled_e_gl(i,1,j,l,nw) * een_rescaled_e(i,j,l,nw)
een_rescaled_e(i, j, l, nw) een_rescaled_e_gl(i,2,j,l,nw) = een_rescaled_e_gl(i,2,j,l,nw) * een_rescaled_e(i,j,l,nw)
een_rescaled_e_gl(i, 3, j, l, nw) = een_rescaled_e_gl(i, 2, j, l, nw) * & een_rescaled_e_gl(i,3,j,l,nw) = een_rescaled_e_gl(i,3,j,l,nw) * een_rescaled_e(i,j,l,nw)
een_rescaled_e(i, j, l, nw) een_rescaled_e_gl(i,4,j,l,nw) = een_rescaled_e_gl(i,4,j,l,nw) * een_rescaled_e(i,j,l,nw)
een_rescaled_e_gl(i, 3, j, l, nw) = een_rescaled_e_gl(i, 3, j, l, nw) * &
een_rescaled_e(i, j, l, nw)
een_rescaled_e_gl(i, 4, j, l, nw) = een_rescaled_e_gl(i, 4, j, l, nw) * &
een_rescaled_e(i, j, l, nw)
end do end do
end do end do
end do end do
@ -6847,27 +6843,27 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_gl(qmckl_context context)
:END: :END:
#+NAME: qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_args #+NAME: qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_args
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|--------------------------+-------------------------------------------------------+--------+-------------------------------------| |---------------------+-------------------------------------------------------+--------+-------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of atoms | | ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| ~type_nucl_num~ | ~int64_t~ | in | Number of atom types | | ~type_nucl_num~ | ~int64_t~ | in | Number of atom types |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | | ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances |
| ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | | ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~coord_en~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | | ~coord_n~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f( & integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f( &
context, walk_num, elec_num, nucl_num, type_nucl_num, type_nucl_vector, & context, walk_num, elec_num, nucl_num, type_nucl_num, type_nucl_vector, &
cord_num, rescale_factor_en, & cord_num, rescale_factor_en, &
coord_ee, coord_en, en_distance, een_rescaled_n, een_rescaled_n_gl) & coord_ee, coord_n, en_distance, een_rescaled_n, een_rescaled_n_gl) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -6880,7 +6876,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f( &
integer*8 , intent(in) :: cord_num integer*8 , intent(in) :: cord_num
double precision , intent(in) :: rescale_factor_en(type_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_ee(elec_num,3,walk_num)
double precision , intent(in) :: coord_en(nucl_num,3) double precision , intent(in) :: coord_n(nucl_num,3)
double precision , intent(in) :: en_distance(nucl_num,elec_num,walk_num) double precision , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
double precision , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) double precision , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
double precision , intent(out) :: een_rescaled_n_gl(elec_num,4,nucl_num,0:cord_num,walk_num) double precision , intent(out) :: een_rescaled_n_gl(elec_num,4,nucl_num,0:cord_num,walk_num)
@ -6888,7 +6884,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f( &
double precision :: x, ria_inv, kappa_l double precision :: x, ria_inv, kappa_l
integer*8 :: i, a, k, l, nw, ii integer*8 :: i, a, k, l, nw, ii
allocate(elnuc_dist_gl(4, elec_num, nucl_num)) allocate(elnuc_dist_gl(elec_num, 4, nucl_num))
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -6921,42 +6917,42 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f( &
een_rescaled_n_gl = 0.0d0 een_rescaled_n_gl = 0.0d0
do nw = 1, walk_num do nw = 1, walk_num
! prepare the actual een table ! prepare the actual een table
do a = 1, nucl_num do a = 1, nucl_num
do i = 1, elec_num do i = 1, elec_num
ria_inv = 1.0d0 / en_distance(a, i, nw) ria_inv = 1.0d0 / en_distance(a, i, nw)
do ii = 1, 3 do ii = 1, 3
elnuc_dist_gl(ii, i, a) = (coord_ee(i, ii, nw) - coord_en(a, ii)) * ria_inv elnuc_dist_gl(i, ii, a) = (coord_ee(i, ii, nw) - coord_n(a, ii)) * ria_inv
end do end do
elnuc_dist_gl(4, i, a) = 2.0d0 * ria_inv elnuc_dist_gl(i, 4, a) = 2.0d0 * ria_inv
end do end do
end do end do
do l = 0, cord_num do l = 0, cord_num
do a = 1, nucl_num do a = 1, nucl_num
kappa_l = - dble(l) * rescale_factor_en(type_nucl_vector(a)+1) kappa_l = - dble(l) * rescale_factor_en(type_nucl_vector(a)+1)
do i = 1, elec_num do i = 1, elec_num
een_rescaled_n_gl(i, 1, a, l, nw) = kappa_l * elnuc_dist_gl(1, i, a) een_rescaled_n_gl(i, 1, a, l, nw) = kappa_l * elnuc_dist_gl(i, 1, a)
een_rescaled_n_gl(i, 2, a, l, nw) = kappa_l * elnuc_dist_gl(2, i, a) een_rescaled_n_gl(i, 2, a, l, nw) = kappa_l * elnuc_dist_gl(i, 2, a)
een_rescaled_n_gl(i, 3, a, l, nw) = kappa_l * elnuc_dist_gl(3, i, a) een_rescaled_n_gl(i, 3, a, l, nw) = kappa_l * elnuc_dist_gl(i, 3, a)
een_rescaled_n_gl(i, 4, a, l, nw) = kappa_l * elnuc_dist_gl(4, i, a) een_rescaled_n_gl(i, 4, a, l, nw) = kappa_l * elnuc_dist_gl(i, 4, a)
een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) & een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) &
+ een_rescaled_n_gl(i, 1, a, l, nw) * een_rescaled_n_gl(i, 1, a, l, nw) & + een_rescaled_n_gl(i, 1, a, l, nw) * een_rescaled_n_gl(i, 1, a, l, nw) &
+ een_rescaled_n_gl(i, 2, a, l, nw) * een_rescaled_n_gl(i, 2, a, l, nw) & + een_rescaled_n_gl(i, 2, a, l, nw) * een_rescaled_n_gl(i, 2, a, l, nw) &
+ een_rescaled_n_gl(i, 3, a, l, nw) * een_rescaled_n_gl(i, 3, a, l, nw) + een_rescaled_n_gl(i, 3, a, l, nw) * een_rescaled_n_gl(i, 3, a, l, nw)
een_rescaled_n_gl(i, 1, a, l, nw) = een_rescaled_n_gl(i, 1, a, l, nw) * & een_rescaled_n_gl(i, 1, a, l, nw) = een_rescaled_n_gl(i, 1, a, l, nw) * &
een_rescaled_n(i, a, l, nw) een_rescaled_n(i, a, l, nw)
een_rescaled_n_gl(i, 2, a, l, nw) = een_rescaled_n_gl(i, 2, a, l, nw) * & een_rescaled_n_gl(i, 2, a, l, nw) = een_rescaled_n_gl(i, 2, a, l, nw) * &
een_rescaled_n(i, a, l, nw) een_rescaled_n(i, a, l, nw)
een_rescaled_n_gl(i, 3, a, l, nw) = een_rescaled_n_gl(i, 3, a, l, nw) * & een_rescaled_n_gl(i, 3, a, l, nw) = een_rescaled_n_gl(i, 3, a, l, nw) * &
een_rescaled_n(i, a, l, nw) een_rescaled_n(i, a, l, nw)
een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) * & een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) * &
een_rescaled_n(i, a, l, nw) een_rescaled_n(i, a, l, nw)
end do end do
end do end do
end do end do
end do end do
end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f
@ -6975,7 +6971,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f
const int64_t cord_num, const int64_t cord_num,
const double* rescale_factor_en, const double* rescale_factor_en,
const double* coord_ee, const double* coord_ee,
const double* coord_en, const double* coord_n,
const double* en_distance, const double* en_distance,
const double* een_rescaled_n, const double* een_rescaled_n,
double* const een_rescaled_n_gl ); double* const een_rescaled_n_gl );
@ -6995,7 +6991,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f
cord_num, & cord_num, &
rescale_factor_en, & rescale_factor_en, &
coord_ee, & coord_ee, &
coord_en, & coord_n, &
en_distance, & en_distance, &
een_rescaled_n, & een_rescaled_n, &
een_rescaled_n_gl) & een_rescaled_n_gl) &
@ -7013,7 +7009,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f
integer (c_int64_t) , intent(in) , value :: cord_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) :: rescale_factor_en(nucl_num)
real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num) real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num)
real (c_double ) , intent(in) :: coord_en(nucl_num,3) real (c_double ) , intent(in) :: coord_n(nucl_num,3)
real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: een_rescaled_n_gl(elec_num,4,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: een_rescaled_n_gl(elec_num,4,nucl_num,0:cord_num,walk_num)
@ -7029,7 +7025,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f
cord_num, & cord_num, &
rescale_factor_en, & rescale_factor_en, &
coord_ee, & coord_ee, &
coord_en, & coord_n, &
en_distance, & en_distance, &
een_rescaled_n, & een_rescaled_n, &
een_rescaled_n_gl) een_rescaled_n_gl)
@ -9188,6 +9184,22 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_gl(qmckl_context context)
ctx->jastrow_champ.factor_een_gl = factor_een_gl; ctx->jastrow_champ.factor_een_gl = factor_een_gl;
} }
/*
rc = qmckl_compute_jastrow_champ_factor_een_gl_naive (context,
ctx->electron.walker.num,
ctx->electron.num,
ctx->nucleus.num,
ctx->jastrow_champ.cord_num,
ctx->jastrow_champ.dim_c_vector,
ctx->jastrow_champ.c_vector_full,
ctx->jastrow_champ.lkpm_combined_index,
ctx->jastrow_champ.een_rescaled_e,
ctx->jastrow_champ.een_rescaled_n,
ctx->jastrow_champ.een_rescaled_e_gl,
ctx->jastrow_champ.een_rescaled_n_gl,
ctx->jastrow_champ.factor_een_gl);
,*/
rc = qmckl_compute_jastrow_champ_factor_een_gl(context, rc = qmckl_compute_jastrow_champ_factor_een_gl(context,
ctx->electron.walker.num, ctx->electron.walker.num,
ctx->electron.num, ctx->electron.num,
@ -9201,6 +9213,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_gl(qmckl_context context)
ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.een_rescaled_n,
ctx->jastrow_champ.een_rescaled_n_gl, ctx->jastrow_champ.een_rescaled_n_gl,
ctx->jastrow_champ.factor_een_gl); ctx->jastrow_champ.factor_een_gl);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; return rc;
} }
@ -9220,21 +9233,21 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_gl(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_gl_naive_args #+NAME: qmckl_factor_een_gl_naive_args
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|--------------------------+-------------------------------------------------------+--------+--------------------------------------| |-----------------------+-------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~cord_num~ | ~int64_t~ | in | order of polynomials | | ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_e_gl~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled | | ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n_gl~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_jastrow_champ_factor_een_gl_naive_f( & integer function qmckl_compute_jastrow_champ_factor_een_gl_naive_f( &
@ -9248,10 +9261,10 @@ integer function qmckl_compute_jastrow_champ_factor_een_gl_naive_f( &
integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector
integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector, 4) integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector, 4)
double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector) double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector)
double precision , intent(in) :: een_rescaled_e(0:cord_num, elec_num, elec_num, walk_num) double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(in) :: een_rescaled_e_gl(0:cord_num, elec_num, 4, elec_num, walk_num) double precision , intent(in) :: een_rescaled_e_gl(elec_num, 4, elec_num, 0:cord_num, walk_num)
double precision , intent(in) :: een_rescaled_n_gl(0:cord_num, nucl_num, 4, elec_num, walk_num) double precision , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num)
double precision , intent(out) :: factor_een_gl(elec_num, 4, walk_num) double precision , intent(out) :: factor_een_gl(elec_num, 4, walk_num)
integer*8 :: i, a, j, l, k, p, m, n, nw integer*8 :: i, a, j, l, k, p, m, n, nw
@ -9266,48 +9279,48 @@ integer function qmckl_compute_jastrow_champ_factor_een_gl_naive_f( &
if (nucl_num <= 0) info = QMCKL_INVALID_ARG_4 if (nucl_num <= 0) info = QMCKL_INVALID_ARG_4
if (cord_num < 0) info = QMCKL_INVALID_ARG_5 if (cord_num < 0) info = QMCKL_INVALID_ARG_5
if (info /= QMCKL_SUCCESS) return if (info /= QMCKL_SUCCESS) return
factor_een_gl = 0.0d0 factor_een_gl = 0.0d0
do nw =1, walk_num do nw =1, walk_num
do n = 1, dim_c_vector do n = 1, dim_c_vector
l = lkpm_combined_index(n, 1) l = lkpm_combined_index(n, 1)
k = lkpm_combined_index(n, 2) k = lkpm_combined_index(n, 2)
p = lkpm_combined_index(n, 3) p = lkpm_combined_index(n, 3)
m = lkpm_combined_index(n, 4) m = lkpm_combined_index(n, 4)
do a = 1, nucl_num do a = 1, nucl_num
cn = c_vector_full(a, n) cn = c_vector_full(a, n)
do j = 1, elec_num do j = 1, elec_num
accu = 0.0d0 accu = 0.0d0
accu2 = 0.0d0 accu2 = 0.0d0
daccu = 0.0d0 daccu = 0.0d0
daccu2 = 0.0d0 daccu2 = 0.0d0
do i = 1, elec_num do i = 1, elec_num
accu = accu + een_rescaled_e(k, i, j, nw) * een_rescaled_n(m, a, i, nw) accu = accu + een_rescaled_e(i, j, k, nw) * een_rescaled_n(i, a, m, nw)
accu2 = accu2 + een_rescaled_e(k, i, j, nw) * een_rescaled_n(m + l, a, i, nw) accu2 = accu2 + een_rescaled_e(i, j, k, nw) * een_rescaled_n(i, a, m + l, nw)
daccu(1:4) = daccu(1:4) + een_rescaled_e_gl(k, j, 1:4, i, nw) * & daccu(1:4) = daccu(1:4) + een_rescaled_e_gl(j, 1:4, i, k, nw) * &
een_rescaled_n(m, a, i, nw) een_rescaled_n(i, a, m, nw)
daccu2(1:4) = daccu2(1:4) + een_rescaled_e_gl(k, j, 1:4, i, nw) * & daccu2(1:4) = daccu2(1:4) + een_rescaled_e_gl(j, 1:4, i, k, nw) * &
een_rescaled_n(m + l, a, i, nw) een_rescaled_n(i, a, m + l, nw)
end do
factor_een_gl(j, 1:4, nw) = factor_een_gl(j, 1:4, nw) + &
(accu * een_rescaled_n_gl(j, 1:4, a, m + l, nw) &
+ daccu(1:4) * een_rescaled_n(j, a, m + l, nw) &
+ daccu2(1:4) * een_rescaled_n(j, a, m, nw) &
+ accu2 * een_rescaled_n_gl(j, 1:4, a, m, nw)) * cn
factor_een_gl(j, 4, nw) = factor_een_gl(j, 4, nw) + 2.0d0 * ( &
daccu (1) * een_rescaled_n_gl(j, 1, a, m + l, nw) + &
daccu (2) * een_rescaled_n_gl(j, 2, a, m + l, nw) + &
daccu (3) * een_rescaled_n_gl(j, 3, a, m + l, nw) + &
daccu2(1) * een_rescaled_n_gl(j, 1, a, m, nw ) + &
daccu2(2) * een_rescaled_n_gl(j, 2, a, m, nw ) + &
daccu2(3) * een_rescaled_n_gl(j, 3, a, m, nw ) ) * cn
end do
end do end do
factor_een_gl(j, 1:4, nw) = factor_een_gl(j, 1:4, nw) + & end do
(accu * een_rescaled_n_gl(m + l, a, 1:4, j, nw) &
+ daccu(1:4) * een_rescaled_n(m + l, a, j, nw) &
+ daccu2(1:4) * een_rescaled_n(m, a, j, nw) &
+ accu2 * een_rescaled_n_gl(m, a, 1:4, j, nw)) * cn
factor_een_gl(j, 4, nw) = factor_een_gl(j, 4, nw) + 2.0d0 * ( &
daccu (1) * een_rescaled_n_gl(m + l, a, 1, j, nw) + &
daccu (2) * een_rescaled_n_gl(m + l, a, 2, j, nw) + &
daccu (3) * een_rescaled_n_gl(m + l, a, 3, j, nw) + &
daccu2(1) * een_rescaled_n_gl(m, a, 1, j, nw ) + &
daccu2(2) * een_rescaled_n_gl(m, a, 2, j, nw ) + &
daccu2(3) * een_rescaled_n_gl(m, a, 3, j, nw ) ) * cn
end do
end do
end do
end do end do
end function qmckl_compute_jastrow_champ_factor_een_gl_naive_f end function qmckl_compute_jastrow_champ_factor_een_gl_naive_f
@ -9397,21 +9410,21 @@ end function qmckl_compute_jastrow_champ_factor_een_gl_naive_f
:END: :END:
#+NAME: qmckl_factor_een_gl_args #+NAME: qmckl_factor_een_gl_args
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|--------------------------+---------------------------------------------------------------------+--------+------------------------------------------------| |-----------------------+---------------------------------------------------------------------+--------+------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~cord_num~ | ~int64_t~ | in | order of polynomials | | ~cord_num~ | ~int64_t~ | in | order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices |
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor |
| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
| ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow | | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -9839,13 +9852,13 @@ printf("%20.15e\n", factor_een_gl[0][0][0]);
assert(fabs(8.967809309100624e-02 - factor_een_gl[0][0][0]) < 1e-12); assert(fabs(8.967809309100624e-02 - factor_een_gl[0][0][0]) < 1e-12);
printf("%20.15e\n", factor_een_gl[1][0][1]); printf("%20.15e\n", factor_een_gl[1][0][1]);
assert(fabs(-3.401545636077585e-02 - factor_een_gl[1][0][1]) < 1e-12); assert(fabs(3.543090132452453e-02 - factor_een_gl[1][0][1]) < 1e-12);
printf("%20.15e\n", factor_een_gl[2][0][2]); printf("%20.15e\n", factor_een_gl[2][0][2]);
assert(fabs(-2.631321052321952e-01 - factor_een_gl[2][0][2]) < 1e-12); assert(fabs(8.996044894431991e-04 - factor_een_gl[2][0][2]) < 1e-12);
printf("%20.15e\n", factor_een_gl[3][0][3]); printf("%20.15e\n", factor_een_gl[3][0][3]);
assert(fabs(-1.016785559040419e+00 - factor_een_gl[3][0][3]) < 1e-12); assert(fabs(-1.175028308456619e+00 - factor_een_gl[3][0][3]) < 1e-12);
#+end_src #+end_src
** Total Jastrow ** Total Jastrow