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