mirror of
https://github.com/TREX-CoE/irpjast.git
synced 2024-07-03 18:06:08 +02:00
33 lines
953 B
Fortran
33 lines
953 B
Fortran
BEGIN_PROVIDER [double precision, factor_een]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Electron-electron nucleus contribution to Jastrow factor
|
|
END_DOC
|
|
integer :: i, j, alpha, p, k, l, lmax = 0
|
|
factor_een = 0.0d0
|
|
|
|
do alpha = 1, nnuc
|
|
do j = 1, nelec
|
|
do i = 1, nelec
|
|
do p = 2, ncord
|
|
do k = p - 1, 0
|
|
if ( k == 0 ) then
|
|
lmax = p - k - 2
|
|
else
|
|
lmax = p - k
|
|
end if
|
|
do l = lmax, 0
|
|
if ( mod(p - k - l, 2) == 0 ) then
|
|
factor_een = factor_een + cord_vect(p, k, l) * rescale_een_e(i, j) ** k &
|
|
* (rescale_een_n(i, alpha) ** l + rescale_een_n(j, alpha) ** l) * &
|
|
(rescale_een_n(i, alpha) * rescale_een_n(j, alpha)) ** ((p - k - l) * 0.5d0)
|
|
end if
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
END_PROVIDER
|