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https://github.com/TREX-CoE/irpjast.git
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83 lines
1.7 KiB
Fortran
83 lines
1.7 KiB
Fortran
BEGIN_PROVIDER [ integer, nnuc ]
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implicit none
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BEGIN_DOC
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! Number of nuclei
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END_DOC
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nnuc = 2
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END_PROVIDER
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BEGIN_PROVIDER [ integer, typenuc ]
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&BEGIN_PROVIDER [integer, typenuc_arr, (nnuc)]
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implicit none
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BEGIN_DOC
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! Type of the nuclei
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END_DOC
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typenuc = 1
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typenuc_arr = (/1, 1/)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nuc_coord, (nnuc, 3) ]
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implicit none
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BEGIN_DOC
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! Nuclei coordinates
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END_DOC
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character(len=*), parameter :: FILE_NAME = "geometry.txt"
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integer :: fu, rc, i
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open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
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do i = 1, nnuc
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read(fu, *) nuc_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, elnuc_dist, (nelec, nnuc) ]
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implicit none
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BEGIN_DOC
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! e-n 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, nnuc
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do i = 1, nelec
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x = elec_coord(i, 1) - nuc_coord(j, 1)
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y = elec_coord(i, 2) - nuc_coord(j, 2)
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z = elec_coord(i, 3) - nuc_coord(j, 3)
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elnuc_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, factor_en]
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implicit none
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BEGIN_DOC
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! Electron-nuclei contribution to Jastrow factor
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END_DOC
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integer :: i, j, p, q
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double precision :: pow_ser, x
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factor_en = 0.0d0
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do j = 1 , nnuc
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do i = 1, nelec
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x = rescale_en(i, j)
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pow_ser = 0.0d0
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do p = 2, naord
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x = x * rescale_en(i, j)
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pow_ser = pow_ser + aord_vect(p + 1, typenuc_arr(j)) * x
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end do
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factor_en = factor_en + aord_vect(1, typenuc_arr(j)) * rescale_en(i, j) &
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/ (1 + aord_vect(2, typenuc_arr(j)) * rescale_en(i, j)) + pow_ser
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end do
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end do
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END_PROVIDER
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