TREX/irpjast
1
0
Fork 0
mirror of https://github.com/TREX-CoE/irpjast.git synced 2024-12-22 20:36:08 +01:00
Code Issues Projects Releases Wiki Activity

Reference value

Browse Source
This commit is contained in:
Anthony Scemama 2020-12-10 14:21:38 +01:00
parent f5e1f8487c
commit 2480377d08
2 changed files with 46 additions and 46 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

92
el_nuc_el.irp.f
View File

@ -71,17 +71,17 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
! Electron-electron nucleus contribution to Jastrow factor in a naive way ! Electron-electron nucleus contribution to Jastrow factor in a naive way
END_DOC END_DOC
integer :: i, j, alpha, p, k, l, lmax, cindex integer :: i, j, alpha, p, k, l, lmax, cindex
!double precision :: ria, rja, rij double precision :: ria, rja, rij
PROVIDE cord_vect PROVIDE cord_vect
factor_een_naive = 0.0d0 factor_een_naive = 0.0d0
do alpha = 1, nnuc do alpha = 1, nnuc
do j = 2, nelec do j = 2, nelec
!rja = rescale_een_n(j, alpha) rja = rescale_een_n(j, alpha)
do i = 1, j - 1 do i = 1, j - 1
!ria = rescale_een_n(i, alpha) ria = rescale_een_n(i, alpha)
!rij = rescale_een_e(i, j) rij = rescale_een_e(i, j)
cindex = 0 cindex = 0
do p = 2, ncord do p = 2, ncord
do k = p - 1, 0, -1 do k = p - 1, 0, -1
@ -93,13 +93,13 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
do l = lmax, 0, -1 do l = lmax, 0, -1
if ( iand(p - k - l, 1) == 0 ) then if ( iand(p - k - l, 1) == 0 ) then
cindex = cindex + 1 cindex = cindex + 1
!factor_een_naive = factor_een_naive + &
! cord_vect(cindex, typenuc_arr(alpha)) * &
! rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1)
factor_een_naive = factor_een_naive + & factor_een_naive = factor_een_naive + &
cord_vect(cindex, typenuc_arr(alpha)) * & cord_vect(cindex, typenuc_arr(alpha)) * &
rij(i, j, k) * (ria(i, alpha, l) + rja(j, alpha, l)) & rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1)
* (ria(i, alpha, l) * rja(j, alpha, l)) ** rshift(p - k - l, 1) !factor_een_naive = factor_een_naive + &
! cord_vect(cindex, typenuc_arr(alpha)) * &
! rij(i, j, k) * (ria(i, alpha, l) + rja(j, alpha, l)) &
! * (ria(i, alpha, l) * rja(j, alpha, l)) ** rshift(p - k - l, 1)
end if end if
end do end do
end do end do
@ -168,41 +168,41 @@ END_PROVIDER
! !
!END_PROVIDER !END_PROVIDER
BEGIN_PROVIDER [double precision, rij, (nelec, nelec, ncord)] !BEGIN_PROVIDER [double precision, rij, (nelec, nelec, ncord)]
&BEGIN_PROVIDER [double precision, ria, (nelec, nnuc, ncord)] !&BEGIN_PROVIDER [double precision, ria, (nelec, nnuc, ncord)]
&BEGIN_PROVIDER [double precision, rja, (nelec, nnuc, ncord)] !&BEGIN_PROVIDER [double precision, rja, (nelec, nnuc, ncord)]
BEGIN_DOC ! BEGIN_DOC
! Tables with powers ! ! Tables with powers
END_DOC ! END_DOC
integer :: i, j, k, alpha ! integer :: i, j, k, alpha
double precision :: x, y, z ! double precision :: x, y, z
!
rij(:, :, :) = 0.0d0 ! rij(:, :, :) = 0.0d0
ria(:, :, :) = 0.0d0 ! ria(:, :, :) = 0.0d0
rja(:, :, :) = 0.0d0 ! rja(:, :, :) = 0.0d0
!
implicit none ! implicit none
do alpha = 1, nnuc ! do alpha = 1, nnuc
do j = 2, nelec ! do j = 2, nelec
z = 1.0d0 ! z = 1.0d0
do k = 1, ncord ! do k = 1, ncord
rja(j, alpha, k) = z ! rja(j, alpha, k) = z
z = z * rescale_een_n(j, alpha) ! z = z * rescale_een_n(j, alpha)
end do ! end do
do i = 1, j - 1 ! do i = 1, j - 1
y = 1.0d0 ! y = 1.0d0
do k = 1, ncord ! do k = 1, ncord
ria(i, alpha, k) = y ! ria(i, alpha, k) = y
y = y * rescale_een_n(i, alpha) ! y = y * rescale_een_n(i, alpha)
end do ! end do
x = 1.0d0 ! x = 1.0d0
do k = 1, ncord ! do k = 1, ncord
rij(i, j, k) = x ! rij(i, j, k) = x
x = x * rescale_een_e(i, j) ! x = x * rescale_een_e(i, j)
end do ! end do
end do ! end do
end do ! end do
end do ! end do
!
END_PROVIDER !END_PROVIDER

BIN
jastrow
View File

Binary file not shown.