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Almost functional version. Need correct Cord
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@ -3,3 +3,4 @@ IRPF90_man/
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irpf90.make
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irpf90_entities
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tags
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*.mod
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@ -0,0 +1,32 @@
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BEGIN_PROVIDER [double precision, factor_een]
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implicit none
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BEGIN_DOC
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! Electron-electron nucleus contribution to Jastrow factor
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END_DOC
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integer :: i, j, alpha, p, k, l, lmax = 0
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factor_een = 0.0d0
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do alpha = 1, nnuc
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do j = 1, nelec
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do i = 1, nelec
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do p = 2, ncord
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do k = p - 1, 0
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if ( k == 0 ) then
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lmax = p - k - 2
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else
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lmax = p - k
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end if
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do l = lmax, 0
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if ( mod(p - k - l, 2) == 0 ) then
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factor_een = factor_een + cord_vect(p, k, l) * rescale_een_e(i, j) ** k &
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* (rescale_een_n(i, alpha) ** l + rescale_een_n(j, alpha) ** l) * &
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(rescale_een_n(i, alpha) * rescale_een_n(j, alpha)) ** ((p - k - l) * 0.5d0)
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end if
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end do
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end do
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end do
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end do
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end do
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end do
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END_PROVIDER
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@ -43,6 +43,10 @@ BEGIN_PROVIDER [double precision, factor_ee]
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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
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double precision :: pow_ser = 0.0d0
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factor_ee = 0.0d0
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do j = 1 , nelec
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do i = 1, nelec
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do p = 2, nbord
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@ -1,8 +1,6 @@
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program jastrow
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implicit none
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print *, elec_coord
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print *, ''
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print *, elec_dist
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print *, ''
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print *, rescale_ee
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print *, 'The total Jastrow factor'
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print *, dexp(factor_ee + factor_en + factor_een)
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end program
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@ -44,7 +44,9 @@ BEGIN_PROVIDER [double precision, factor_en]
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! Electron-nuclei contribution to Jastrow factor
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END_DOC
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integer :: i, j, p
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double precision :: pow_ser
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double precision :: pow_ser = 0.0d0
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factor_en = 0.0d0
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do j = 1 , nnuc
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do i = 1, nnuc
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do p = 2, naord
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@ -45,7 +45,7 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, cord_vect, (ncord)]
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implicit none
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BEGIN_DOC
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! Vector of the `b' coefficients
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! Vector of the `c' coefficients
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END_DOC
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do i = 1, ncord
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call random_number(cord_vect)
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@ -11,13 +11,13 @@ BEGIN_PROVIDER [ double precision, kappa_inv ]
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BEGIN_DOC
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! inverse of kappa
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END_DOC
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kappa_inv = 1.d0/kappa
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kappa_inv = 1.d0 / kappa
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ]
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implicit none
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BEGIN_DOC
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! R = (1 - exp(-kappa r))/kappa for electron-electron
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! R = (1 - exp(-kappa r))/kappa for electron-electron for $J_{ee}$
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END_DOC
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integer :: i, j
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do j=1,nelec
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@ -30,12 +30,38 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, rescale_en, (nelec, nnuc) ]
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implicit none
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BEGIN_DOC
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! R = (1 - exp(-kappa r))/kappa for electron-nucleus
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! R = (1 - exp(-kappa r))/kappa for electron-nucleus for $J_{en}$
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END_DOC
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integer :: i, j
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do j = 1, nnuc
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do i = 1, nelec
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rescale_en(i,j) = (1.d0 - dexp(-kappa * elnuc_dist(i,j))) * kappa_inv
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rescale_en(i, j) = (1.d0 - dexp(-kappa * elnuc_dist(i, j))) * kappa_inv
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_e, (nelec, 3)]
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implicit none
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BEGIN_DOC
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! R = exp(-kappa r) for electron-electron for $J_{een}$
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END_DOC
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integer :: i, j
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do j = 1, nelec
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do i = 1, nelec
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rescale_een_e(i, j) = dexp(-kappa * elec_dist(i, j))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_n, (nnuc, 3)]
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implicit none
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BEGIN_DOC
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! R = exp(-kappa r) for electron-electron for $J_{een}$
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END_DOC
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integer :: i, j
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do j = 1, nnuc
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do i = 1, nelec
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rescale_een_n(i, j) = dexp(-kappa * elnuc_dist(i, j))
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enddo
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enddo
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END_PROVIDER
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