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68 lines
1.5 KiB
Fortran
68 lines
1.5 KiB
Fortran
BEGIN_PROVIDER [ double precision, kappa ]
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implicit none
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BEGIN_DOC
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! Constant in rescaling
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END_DOC
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kappa = 1.5d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, kappa_inv ]
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implicit none
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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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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 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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do i=1,nelec
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rescale_ee(i, j) = (1.d0 - dexp(-kappa * elec_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_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 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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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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