mirror of
https://github.com/TREX-CoE/irpjast.git
synced 2024-08-25 06:31:46 +02:00
111 lines
2.3 KiB
Fortran
111 lines
2.3 KiB
Fortran
BEGIN_PROVIDER [ integer, nelec ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of electrons
|
|
END_DOC
|
|
nelec = 10
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, nelec_up ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of alpha and beta electrons
|
|
END_DOC
|
|
nelec_up = 5
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Electron coordinates
|
|
END_DOC
|
|
character(len=*), parameter :: FILE_NAME = "elec_coord.txt"
|
|
integer :: fu, rc, i, j
|
|
|
|
open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
|
|
|
|
do i = 1, nelec
|
|
read(fu, *) elec_coord(i, :)
|
|
end do
|
|
|
|
close(fu)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! e-e distance
|
|
END_DOC
|
|
integer :: i, j
|
|
double precision :: x, y, z
|
|
|
|
do j = 1, nelec
|
|
do i = 1, nelec
|
|
x = elec_coord(i, 1) - elec_coord(j, 1)
|
|
y = elec_coord(i, 2) - elec_coord(j, 2)
|
|
z = elec_coord(i, 3) - elec_coord(j, 3)
|
|
elec_dist(i, j) = dsqrt( x*x + y*y + z*z )
|
|
enddo
|
|
! elec_dist(j, j) = 1.d-10
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, asymp_jasb, (2)]
|
|
BEGIN_DOC
|
|
! Asymptotic component subtracted from J_ee
|
|
END_DOC
|
|
implicit none
|
|
integer :: i, p
|
|
double precision :: asym_one, x
|
|
|
|
asym_one = bord_vect(1) * kappa_inv / (1.0d0 + bord_vect(2) * kappa_inv)
|
|
asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
|
|
|
|
do i = 1, 2
|
|
x = kappa_inv
|
|
do p = 2, nbord
|
|
x = x * kappa_inv
|
|
asymp_jasb(i) = asymp_jasb(i) + bord_vect(p + 1) * x
|
|
end do
|
|
end do
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, factor_ee]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Electron-electron contribution to Jastrow factor
|
|
END_DOC
|
|
integer :: i, j, p, ipar
|
|
double precision :: pow_ser, x, spin_fact
|
|
|
|
factor_ee = 0.0d0
|
|
|
|
do j = 1, nelec
|
|
do i = 1, j - 1
|
|
x = rescale_ee(i, j)
|
|
pow_ser = 0.0d0
|
|
spin_fact = 1.0d0
|
|
ipar = 1
|
|
|
|
do p = 2, nbord
|
|
x = x * rescale_ee(i, j)
|
|
pow_ser = pow_ser + bord_vect(p + 1) * x
|
|
end do
|
|
|
|
if (j.le.nelec_up .or. i.gt.nelec_up) then
|
|
spin_fact = 0.5d0
|
|
ipar = 2
|
|
end if
|
|
|
|
factor_ee = factor_ee + spin_fact * bord_vect(1) * rescale_ee(i, j) &
|
|
/ (1.0d0 + bord_vect(2) * rescale_ee(i, j)) - asymp_jasb(ipar) + pow_ser
|
|
|
|
end do
|
|
end do
|
|
|
|
END_PROVIDER
|