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Transposed en_distance

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This commit is contained in:
Anthony Scemama 2023-03-13 15:32:35 +01:00
parent 44c4c6c6d5
commit 3f33db6887
4 changed files with 90 additions and 95 deletions
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2
org/qmckl_ao.org
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@ -6305,7 +6305,7 @@ assert( fabs(ao_value[26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
*** Unoptimized version
*** Reference version
#+NAME: qmckl_ao_vgl_args_doc
| Variable | Type | In/Out | Description |
|-----------------------+-----------------------------------+--------+----------------------------------------------|

41
org/qmckl_electron.org
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@ -95,7 +95,7 @@ int main() {
|-------------------------------------+----------------------------------------+----------------------------------------------------------------------|
| ~ee_distance~ | ~double[walker.num][num][num]~ | Electron-electron distances |
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~en_distance~ | ~double[walker.num][nucl_num][num]~ | Electron-nucleus distances |
| ~en_distance~ | ~double[walker.num][num][nucl_num]~ | Electron-nucleus distances |
| ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
| ~ee_potential~ | ~double[walker.num]~ | Electron-electron potential energy |
| ~ee_potential_date~ | ~uint64_t~ | Last modification date of the electron-electron potential |
@ -1235,7 +1235,7 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | out | Electron-nucleus distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance) &
@ -1248,7 +1248,7 @@ integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_n
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
double precision , intent(in) :: nucl_coord(nucl_num,3)
double precision , intent(out) :: en_distance(elec_num,nucl_num,walk_num)
double precision , intent(out) :: en_distance(nucl_num,elec_num,walk_num)
integer*8 :: k
@ -1274,15 +1274,10 @@ integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_n
return
endif
do k=1,walk_num
info = qmckl_distance(context, 'T', 'T', elec_num, nucl_num, &
elec_coord(1,k,1), elec_num * walk_num, &
info = qmckl_distance(context, 'T', 'T', nucl_num, elec_num * walk_num, &
nucl_coord, nucl_num, &
en_distance(1,1,k), elec_num)
if (info /= QMCKL_SUCCESS) then
exit
endif
end do
elec_coord, elec_num * walk_num, &
en_distance, nucl_num)
end function qmckl_compute_en_distance_f
#+end_src
@ -1315,7 +1310,7 @@ qmckl_exit_code qmckl_compute_en_distance (
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3)
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
real (c_double ) , intent(out) :: en_distance(elec_num,nucl_num,walk_num)
real (c_double ) , intent(out) :: en_distance(nucl_num,elec_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_en_distance_f
info = qmckl_compute_en_distance_f &
@ -1368,7 +1363,7 @@ qmckl_check(context, rc);
assert(qmckl_nucleus_provided(context));
double en_distance[walk_num][nucl_num][elec_num];
double en_distance[walk_num][elec_num][nucl_num];
rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
qmckl_check(context, rc);
@ -1378,19 +1373,19 @@ qmckl_check(context, rc);
assert(fabs(en_distance[0][0][0] - 7.546738741619978) < 1.e-12);
// (1,2,1)
assert(fabs(en_distance[0][1][0] - 8.77102435246984) < 1.e-12);
assert(fabs(en_distance[0][0][1] - 8.77102435246984) < 1.e-12);
// (2,1,1)
assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);
assert(fabs(en_distance[0][1][0] - 3.698922010513608) < 1.e-12);
// (1,1,2)
assert(fabs(en_distance[1][0][0] - 5.824059436060509) < 1.e-12);
// (1,2,2)
assert(fabs(en_distance[1][1][0] - 7.080482110317645) < 1.e-12);
assert(fabs(en_distance[1][0][1] - 7.080482110317645) < 1.e-12);
// (2,1,2)
assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);
assert(fabs(en_distance[1][1][0] - 3.1804527583077356) < 1.e-12);
#+end_src
@ -1512,7 +1507,7 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~charge~ | ~double[nucl_num]~ | in | charge of nucleus |
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-electron rescaled distances |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-electron distances |
| ~en_potential~ | ~double[walk_num]~ | out | Electron-electron potential |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -1526,7 +1521,7 @@ integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_
integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: walk_num
double precision , intent(in) :: charge(nucl_num)
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
double precision , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
double precision , intent(out) :: en_potential(walk_num)
integer*8 :: nw, i, j
@ -1550,10 +1545,10 @@ integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_
en_potential = 0.0d0
do nw=1,walk_num
do j=1,nucl_num
do i=1,elec_num
if (dabs(en_distance(i,j,nw)) > 1e-5) then
en_potential(nw) = en_potential(nw) - charge(j)/(en_distance(i,j,nw))
do j=1,nucl_num
if (dabs(en_distance(j,i,nw)) > 1.d-6) then
en_potential(nw) = en_potential(nw) - charge(j)/(en_distance(j,i,nw))
endif
end do
end do
@ -1592,7 +1587,7 @@ end function qmckl_compute_en_potential_f
integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: charge(nucl_num)
real (c_double ) , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
real (c_double ) , intent(out) :: en_potential(walk_num)
integer(c_int32_t), external :: qmckl_compute_en_potential_f

10
org/qmckl_jastrow.org
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@ -6501,7 +6501,7 @@ integer function qmckl_compute_een_rescaled_n_f( &
integer*8 , intent(in) :: type_nucl_vector(nucl_num)
integer*8 , intent(in) :: cord_num
double precision , intent(in) :: rescale_factor_en(type_nucl_num)
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
double precision , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
double precision , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
double precision :: x
integer*8 :: i, a, k, l, nw
@ -6542,7 +6542,7 @@ integer function qmckl_compute_een_rescaled_n_f( &
do a = 1, nucl_num
do i = 1, elec_num
een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(type_nucl_vector(a)) * en_distance(i, a, nw))
een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(type_nucl_vector(a)) * en_distance(a, i, nw))
end do
end do
@ -6604,7 +6604,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_n (
for (int i = 0; i < elec_num; ++i) {
een_rescaled_n[i + a*elec_num + nw * elec_num*nucl_num*(cord_num+1)] = 1.0;
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] =
exp(-rescale_factor_en[type_nucl_vector[a]] * en_distance[i + a*elec_num + nw*elec_num*nucl_num]);
exp(-rescale_factor_en[type_nucl_vector[a]] * en_distance[a + i*nucl_num + nw*elec_num*nucl_num]);
}
}
@ -6917,7 +6917,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
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_en(nucl_num,3)
double precision , intent(in) :: en_distance(elec_num,nucl_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(out) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
double precision,dimension(:,:,:),allocatable :: elnuc_dist_deriv_e
@ -6960,7 +6960,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
! prepare the actual een table
do a = 1, nucl_num
do i = 1, elec_num
ria_inv = 1.0d0 / en_distance(i, a, nw)
ria_inv = 1.0d0 / en_distance(a, i, nw)
do ii = 1, 3
elnuc_dist_deriv_e(ii, i, a) = (coord_ee(i, ii, nw) - coord_en(a, ii)) * ria_inv
end do