TREX/irpjast
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Anthony Scemama 2020-12-10 14:21:38 +01:00
parent f5e1f8487c
commit 2480377d08
2 changed files with 46 additions and 46 deletions
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92
el_nuc_el.irp.f
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@ -71,17 +71,17 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
! Electron-electron nucleus contribution to Jastrow factor in a naive way
END_DOC
integer :: i, j, alpha, p, k, l, lmax, cindex
!double precision :: ria, rja, rij
double precision :: ria, rja, rij
PROVIDE cord_vect
factor_een_naive = 0.0d0
do alpha = 1, nnuc
do j = 2, nelec
!rja = rescale_een_n(j, alpha)
rja = rescale_een_n(j, alpha)
do i = 1, j - 1
!ria = rescale_een_n(i, alpha)
!rij = rescale_een_e(i, j)
ria = rescale_een_n(i, alpha)
rij = rescale_een_e(i, j)
cindex = 0
do p = 2, ncord
do k = p - 1, 0, -1
@ -93,13 +93,13 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
do l = lmax, 0, -1
if ( iand(p - k - l, 1) == 0 ) then
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 + &
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)
rij ** k * (ria ** l + rja ** l) * (ria * rja) ** 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 do
end do
@ -168,41 +168,41 @@ END_PROVIDER
!
!END_PROVIDER
BEGIN_PROVIDER [double precision, rij, (nelec, nelec, ncord)]
&BEGIN_PROVIDER [double precision, ria, (nelec, nnuc, ncord)]
&BEGIN_PROVIDER [double precision, rja, (nelec, nnuc, ncord)]
BEGIN_DOC
! Tables with powers
END_DOC
integer :: i, j, k, alpha
double precision :: x, y, z
rij(:, :, :) = 0.0d0
ria(:, :, :) = 0.0d0
rja(:, :, :) = 0.0d0
implicit none
do alpha = 1, nnuc
do j = 2, nelec
z = 1.0d0
do k = 1, ncord
rja(j, alpha, k) = z
z = z * rescale_een_n(j, alpha)
end do
do i = 1, j - 1
y = 1.0d0
do k = 1, ncord
ria(i, alpha, k) = y
y = y * rescale_een_n(i, alpha)
end do
x = 1.0d0
do k = 1, ncord
rij(i, j, k) = x
x = x * rescale_een_e(i, j)
end do
end do
end do
end do
END_PROVIDER
!BEGIN_PROVIDER [double precision, rij, (nelec, nelec, ncord)]
!&BEGIN_PROVIDER [double precision, ria, (nelec, nnuc, ncord)]
!&BEGIN_PROVIDER [double precision, rja, (nelec, nnuc, ncord)]
! BEGIN_DOC
! ! Tables with powers
! END_DOC
! integer :: i, j, k, alpha
! double precision :: x, y, z
!
! rij(:, :, :) = 0.0d0
! ria(:, :, :) = 0.0d0
! rja(:, :, :) = 0.0d0
!
! implicit none
! do alpha = 1, nnuc
! do j = 2, nelec
! z = 1.0d0
! do k = 1, ncord
! rja(j, alpha, k) = z
! z = z * rescale_een_n(j, alpha)
! end do
! do i = 1, j - 1
! y = 1.0d0
! do k = 1, ncord
! ria(i, alpha, k) = y
! y = y * rescale_een_n(i, alpha)
! end do
! x = 1.0d0
! do k = 1, ncord
! rij(i, j, k) = x
! x = x * rescale_een_e(i, j)
! end do
! end do
! end do
! end do
!
!END_PROVIDER

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