mirror of
https://gitlab.com/scemama/eplf
synced 2024-11-19 04:22:38 +01:00
52 lines
1.0 KiB
FortranFixed
52 lines
1.0 KiB
FortranFixed
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BEGIN_PROVIDER [ real, ao_value_p, (ao_num) ]
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implicit none
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BEGIN_DOC
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! Values of the atomic orbitals
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END_DOC
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integer :: i
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do i=1,ao_num
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ao_value_p(i) = ao_oneD_p(i) * ao_axis_p(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_grad_p, (ao_num,3) ]
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implicit none
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include 'types.F'
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BEGIN_DOC
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! Gradients of the atomic orbitals
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END_DOC
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integer :: i,l
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do l=1,3
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do i=1,ao_num
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ao_grad_p(i,l) = ao_oneD_p(i) * ao_axis_grad_p(i,l)
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enddo
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do i=1,ao_num
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ao_grad_p(i,l) = ao_grad_p(i,l) + ao_oneD_grad_p(i,l) * ao_axis_p(i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_lapl_p, (ao_num) ]
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implicit none
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include 'types.F'
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BEGIN_DOC
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! Laplacian of the atomic orbitals
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END_DOC
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integer :: i,l
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do i=1,ao_num
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ao_lapl_p(i) = ao_oneD_p(i) * ao_axis_lapl_p(i)
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enddo
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do i=1,ao_num
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ao_lapl_p(i) = ao_lapl_p(i) + ao_oneD_lapl_p(i) * ao_axis_p(i)
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enddo
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do l=1,3
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do i=1,ao_num
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ao_lapl_p(i) = ao_lapl_p(i) + 2.*ao_oneD_grad_p(i,l) * ao_axis_grad_p(i,l)
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enddo
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enddo
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END_PROVIDER
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