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https://github.com/TREX-CoE/irpjast.git
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321 lines
8.5 KiB
Fortran
321 lines
8.5 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 = 0.6d0
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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 = 1.0d0 / kappa
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, rescale_ee, (nelec_8, 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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double precision :: x
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do j = 1, nelec
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do i = 1, j-1
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x = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
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rescale_ee(i, j) = x
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rescale_ee(j, i) = x
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enddo
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rescale_ee(j, j) = 0.d0
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, rescale_ee_deriv_e, (4, nelec, nelec) ]
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implicit none
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BEGIN_DOC
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! R = (1 - exp(-kappa r))/kappa derived wrt x
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z
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END_DOC
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integer :: i, j, ii
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double precision :: f
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do j = 1, nelec
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do i = 1, nelec
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f = 1.d0 - kappa*rescale_ee(i,j) ! == dexp(-kappa * elec_dist(i, j))
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do ii = 1, 4
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rescale_ee_deriv_e(ii, i, j) = elec_dist_deriv_e(ii, i, j)
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end do
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rescale_ee_deriv_e(4, i, j) = rescale_ee_deriv_e(4, i, j) + &
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(-kappa * rescale_ee_deriv_e(1, i, j) * rescale_ee_deriv_e(1, i, j)) + &
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(-kappa * rescale_ee_deriv_e(2, i, j) * rescale_ee_deriv_e(2, i, j)) + &
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(-kappa * rescale_ee_deriv_e(3, i, j) * rescale_ee_deriv_e(3, i, j))
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do ii = 1, 4
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rescale_ee_deriv_e(ii, i, j) = rescale_ee_deriv_e(ii, i, j) &
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* f
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enddo
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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_8, 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, a
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do a = 1, nnuc
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do i = 1, nelec
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rescale_en(i, a) = (1.0d0 - dexp(-kappa * elnuc_dist(i, a))) * 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_deriv_e, (4, nelec, nnuc) ]
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implicit none
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BEGIN_DOC
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! R = (1 - exp(-kappa r))/kappa derived wrt x
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z
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END_DOC
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integer :: i, ii, a
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double precision :: f
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do a = 1, nnuc
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do i = 1, nelec
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f = 1.d0 - kappa*rescale_en(i,a) ! == dexp(-kappa * elnuc_dist(i, a))
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do ii = 1, 4
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rescale_en_deriv_e(ii, i, a) = elnuc_dist_deriv_e(ii, i, a)
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end do
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rescale_en_deriv_e(4, i, a) = rescale_en_deriv_e(4, i, a) + &
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(-kappa * rescale_en_deriv_e(1, i, a) * rescale_en_deriv_e(1, i, a)) + &
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(-kappa * rescale_en_deriv_e(2, i, a) * rescale_en_deriv_e(2, i, a)) + &
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(-kappa * rescale_en_deriv_e(3, i, a) * rescale_en_deriv_e(3, i, a))
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do ii = 1, 4
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rescale_en_deriv_e(ii, i, a) = rescale_en_deriv_e(ii, i, a) &
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* f
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enddo
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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_8, nelec, 0:ncord)]
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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, k, l
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double precision :: x
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double precision, parameter :: f = dexp(1.d0)
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rescale_een_e(:, :, 0) = 1.d0
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do l = 1, ncord
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k=0
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do j = 1, nelec
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do i = 1, j-1
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k = k+1
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x = rescale_een_e_ij(k,l)
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rescale_een_e(i, j, l) = x
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rescale_een_e(j, i, l) = x
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enddo
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enddo
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enddo
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do l = 0, ncord
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do j = 1, nelec
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rescale_een_e(j, j, l) = 0.d0
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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_ij, (nelec*(nelec-1)/2, 0:ncord)]
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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, l,k
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double precision :: x
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double precision, parameter :: f = dexp(1.d0)
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rescale_een_e_ij(:, 0) = 1.d0
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k=0
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do j = 1, nelec
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do i = 1, j-1
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k = k+1
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rescale_een_e_ij(k, 1) = dexp(-kappa * elec_dist(i, j))
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enddo
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enddo
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do l = 2, ncord
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do k=1,(nelec*nelec-nelec)/2
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rescale_een_e_ij(k, l) = rescale_een_e_ij(k, l-1) * rescale_een_e_ij(k, 1)
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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, (nelec_8, nnuc, 0:ncord)]
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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, a, l
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double precision :: x
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double precision, parameter :: f = dexp(1.d0)
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rescale_een_n(:,:,0) = 1.d0
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do a = 1, nnuc
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do i = 1, nelec
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rescale_een_n(i, a, 1) = dexp(-kappa * elnuc_dist(i, a))
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enddo
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enddo
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do l = 2, ncord
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do a = 1, nnuc
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do i = 1, nelec
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rescale_een_n(i, a, l) = rescale_een_n(i, a, l-1) * rescale_een_n(i, a, 1)
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enddo
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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_deriv_e, (nelec_8, 4, nnuc, 0:ncord)]
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implicit none
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BEGIN_DOC
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! Derivative of the scaled distance J_{een} wrt R_{ia}
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END_DOC
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integer :: i, ii, j, l, a
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double precision :: kappa_l
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do l = 0, ncord
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kappa_l = - dble(l) * kappa
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do a = 1, nnuc
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do i = 1, nelec
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do ii = 1, 4
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! r'(x) \lor r''(x)
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rescale_een_n_deriv_e(i, ii, a, l) = &
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kappa_l * elnuc_dist_deriv_e(ii, i, a)
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!print *, "pp", ii, i, a, elnuc_dist_deriv_e(ii, i, a)
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enddo
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! \left(r''(x)+r'(x)^2\right)
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rescale_een_n_deriv_e(i, 4, a, l) = rescale_een_n_deriv_e(i, 4, a, l) + &
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rescale_een_n_deriv_e(i, 1, a, l) * rescale_een_n_deriv_e(i, 1, a, l) + &
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rescale_een_n_deriv_e(i, 2, a, l) * rescale_een_n_deriv_e(i, 2, a, l) + &
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rescale_een_n_deriv_e(i, 3, a, l) * rescale_een_n_deriv_e(i, 3, a, l)
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! \times e^{r(x)}
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do ii = 1, 4
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rescale_een_n_deriv_e(i, ii, a, l) = &
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rescale_een_n_deriv_e(i, ii, a, l) * rescale_een_n(i, a, l)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, elnuc_dist_deriv_e, (4, nelec, nnuc)]
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BEGIN_DOC
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! Derivative of R_{ia} wrt x
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z
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END_DOC
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implicit none
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integer :: i, ii, a
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double precision :: ria_inv
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do a = 1, nnuc
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do i = 1, nelec
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ria_inv = 1.0d0 / elnuc_dist(i, a)
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do ii = 1, 3
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! \frac{x-x0}{\sqrt{c+(x-x0)^2}}
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elnuc_dist_deriv_e(ii, i, a) = (elec_coord(i, ii) - nuc_coord(a, ii)) * ria_inv
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end do
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elnuc_dist_deriv_e(4, i, a) = 2.0d0 * ria_inv
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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, rescale_een_e_deriv_e, (nelec_8, 4, nelec, 0:ncord)]
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BEGIN_DOC
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! Derivative of the scaled distance J_{een} wrt R_{ia}
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END_DOC
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implicit none
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integer :: i, ii, j, l
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double precision :: kappa_l
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!TODO: Check if rescale_een_e_deriv_e(:,:,0) = 0.d0
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do l = 0, ncord
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kappa_l = - dble(l) * kappa
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do j = 1, nelec
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do i = 1, nelec
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! r'(x) \lor r''(x)
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do ii = 1, 4
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rescale_een_e_deriv_e(i, ii, j, l) = &
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kappa_l * elec_dist_deriv_e(ii, i, j)
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enddo
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! \left(r''(x)+r'(x)^2\right)
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rescale_een_e_deriv_e(i, 4, j, l) = rescale_een_e_deriv_e(i, 4, j, l) + &
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rescale_een_e_deriv_e(i, 1, j, l) * rescale_een_e_deriv_e(i, 1, j, l) + &
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rescale_een_e_deriv_e(i, 2, j, l) * rescale_een_e_deriv_e(i, 2, j, l) + &
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rescale_een_e_deriv_e(i, 3, j, l) * rescale_een_e_deriv_e(i, 3, j, l)
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! \times e^{r(x)}
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do ii = 1, 4
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rescale_een_e_deriv_e(i, ii, j, l) = &
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rescale_een_e_deriv_e(i, ii, j, l) * rescale_een_e(i, j, l)
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enddo
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enddo
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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_deriv_e_t, (nelec_8, 4, nelec, 0:ncord)]
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implicit none
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BEGIN_DOC
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! Transposed rescale_een_e_deriv_e
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END_DOC
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integer :: i,j,k,l
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do l=0,ncord
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do j=1,nelec
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do i=1,nelec
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rescale_een_e_deriv_e_t(j,1:4,i,l) = rescale_een_e_deriv_e(i,1:4,j,l)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)]
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BEGIN_DOC
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! Derivative of R_{ij} wrt x
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z = 2/rij
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END_DOC
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implicit none
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integer :: i, ii, j
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double precision :: rij_inv
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do j = 1, nelec
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do i = 1, nelec
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rij_inv = 1.0d0 / elec_dist(i, j)
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do ii = 1, 3
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! \frac{x-x0}{\sqrt{c+(x-x0)^2}}
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elec_dist_deriv_e(ii, i, j) = (elec_coord(i, ii) - elec_coord(j, ii)) * rij_inv
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end do
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elec_dist_deriv_e(4, i, j) = 2.0d0 * rij_inv
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end do
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elec_dist_deriv_e(:, j, j) = 0.0d0
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end do
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END_PROVIDER
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