mirror of https://gitlab.com/scemama/eplf
131 lines
2.6 KiB
Fortran
131 lines
2.6 KiB
Fortran
BEGIN_PROVIDER [ real, ao_oneD_prim_p, (ao_num,ao_prim_num_max) ]
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implicit none
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BEGIN_DOC
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! Exponentials of the primitive AOs
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END_DOC
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integer :: i, k
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real:: r2, rtemp
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! Compute alpha*r or alpha*r^2
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_prim_p(i,k) = point_nucl_dist_2(ao_nucl(i))
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enddo
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enddo
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! Compute exp(-alpha*r) or exp(-alpha*r^2)
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_prim_p(i,k) = exp(-ao_oneD_prim_p(i,k)*ao_expo_transp(i,k))
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enddo
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enddo
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! Cut below 1.d-12
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do k=1,ao_prim_num_max
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do i=1,ao_num
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if ( abs(ao_oneD_prim_p(i,k)) < 1.e-12 ) then
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ao_oneD_prim_p(i,k) = 0.
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_oneD_p, (ao_num) ]
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implicit none
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BEGIN_DOC
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! One-dimensional component of the AOs
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END_DOC
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integer :: i, k
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do i=1,ao_num
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ao_oneD_p(i) = 0.
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enddo
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_p(i) = ao_oneD_p(i) + ao_coef_transp(i,k)*ao_oneD_prim_p(i,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_oneD_prim_grad_p, (ao_num,ao_prim_num_max,3) ]
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implicit none
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BEGIN_DOC
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! Gradients of the one-dimensional component of the primitive AOs
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END_DOC
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integer :: i, k, l
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real:: factor
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do l=1,3
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do k=1,ao_prim_num_max
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do i=1,ao_num
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factor = -2.*point_nucl_dist_vec(ao_nucl(i),l)
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ao_oneD_prim_grad_p(i,k,l) = factor*ao_expo_transp(i,k)*ao_oneD_prim_p(i,k)
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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 [ real, ao_oneD_grad_p, (ao_num,3) ]
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implicit none
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BEGIN_DOC
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! Gradients of the one-dimensional component of the AOs
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END_DOC
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integer :: i, k, l
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do l=1,3
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do i=1,ao_num
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ao_oneD_grad_p(i,l) = 0.
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enddo
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_grad_p(i,l) = ao_oneD_grad_p(i,l) + ao_coef_transp(i,k)*ao_oneD_prim_grad_p(i,k,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 [ real, ao_oneD_prim_lapl_p, (ao_num,ao_prim_num_max) ]
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implicit none
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BEGIN_DOC
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! Laplacian of the one-dimensional component of the primitive AOs
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END_DOC
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integer :: i, k, l
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_prim_lapl_p(i,k) = ao_oneD_prim_p(i,k) * ao_expo_transp(i,k) * &
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( 4.*ao_expo_transp(i,k)*point_nucl_dist_2(ao_nucl(i)) - 6. )
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_oneD_lapl_p, (ao_num) ]
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implicit none
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BEGIN_DOC
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! Laplacian of the one-dimensional component of the AOs
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END_DOC
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integer :: i, k
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do i=1,ao_num
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ao_oneD_lapl_p(i) = 0.
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enddo
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_lapl_p(i) = ao_oneD_lapl_p(i) + ao_coef_transp(i,k)*ao_oneD_prim_lapl_p(i,k)
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enddo
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enddo
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END_PROVIDER
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