mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-26 04:37:36 +02:00
131 lines
3.7 KiB
Fortran
131 lines
3.7 KiB
Fortran
BEGIN_PROVIDER [ integer, aux_basis_num_sqrt ]
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&BEGIN_PROVIDER [ integer, aux_basis_num ]
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&BEGIN_PROVIDER [ integer, aux_basis_num_8 ]
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implicit none
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BEGIN_DOC
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! Number of auxiliary basis functions
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END_DOC
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integer :: align_double
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if (do_pseudo) then
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aux_basis_num_sqrt = ao_num + ao_pseudo_num
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! aux_basis_num_sqrt = ao_num
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else
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endif
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aux_basis_num = aux_basis_num_sqrt * (aux_basis_num_sqrt+1)/2
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aux_basis_num_8 = align_double(aux_basis_num)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, aux_basis_idx, (2,aux_basis_num) ]
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implicit none
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BEGIN_DOC
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! aux_basis_idx(k) -> i,j
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END_DOC
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integer :: i,j,k
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k=0
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do j=1,aux_basis_num_sqrt
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do i=1,j
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k = k+1
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aux_basis_idx(1,k) = i
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aux_basis_idx(2,k) = 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, aux_basis_expo_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
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&BEGIN_PROVIDER [ double precision, aux_basis_coef_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
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&BEGIN_PROVIDER [ integer, aux_basis_prim_num, (aux_basis_num_sqrt) ]
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&BEGIN_PROVIDER [ integer, aux_basis_power, (aux_basis_num_sqrt,3) ]
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&BEGIN_PROVIDER [ integer, aux_basis_nucl, (aux_basis_num_sqrt) ]
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implicit none
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BEGIN_DOC
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! Exponents of the auxiliary basis
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END_DOC
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integer :: i,j
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do j=1,ao_num
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do i=1,ao_prim_num_max
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aux_basis_expo_transp(i,j) = ao_expo_ordered_transp(i,j)
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aux_basis_coef_transp(i,j) = ao_coef_normalized_ordered_transp(i,j)
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enddo
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enddo
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do i=1,ao_num
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aux_basis_prim_num(i) = ao_prim_num(i)
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aux_basis_nucl(i) = ao_nucl(i)
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aux_basis_power(i,1:3) = ao_power(i,1:3)
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enddo
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do j=1,ao_pseudo_num
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aux_basis_expo_transp(1,ao_num+j) = 0.5d0*pseudo_ao_expo(j)
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aux_basis_coef_transp(1,ao_num+j) = 1.d0
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aux_basis_power(ao_num+j,1:3) = 0
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aux_basis_prim_num(ao_num+j) = 1
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aux_basis_nucl(ao_num+j) = pseudo_ao_nucl(j)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aux_basis_overlap_matrix, (aux_basis_num_8,aux_basis_num) ]
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implicit none
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BEGIN_DOC
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! Auxiliary basis set
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END_DOC
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integer :: m,n,i,j,k,l
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double precision :: aux_basis_four_overlap
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aux_basis_overlap_matrix(1,1) = aux_basis_four_overlap(1,1,1,1)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l,m,n) SCHEDULE(GUIDED)
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do m=1,aux_basis_num
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i = aux_basis_idx(1,m)
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j = aux_basis_idx(2,m)
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do n=1,m
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k = aux_basis_idx(1,n)
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l = aux_basis_idx(2,n)
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aux_basis_overlap_matrix(m,n) = aux_basis_four_overlap(i,j,k,l)
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aux_basis_overlap_matrix(n,m) = aux_basis_overlap_matrix(m,n)
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aux_basis_expo, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
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&BEGIN_PROVIDER [ double precision, aux_basis_coef, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
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implicit none
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BEGIN_DOC
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! Exponents and coefficients of the auxiliary basis
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END_DOC
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integer :: i,j
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aux_basis_expo = 0.d0
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aux_basis_coef = 0.d0
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do j=1,aux_basis_num_sqrt
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do i=1,aux_basis_prim_num(j)
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aux_basis_expo(j,i) = aux_basis_expo_transp(i,j)
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aux_basis_coef(j,i) = aux_basis_coef_transp(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, aux_basis_prim_num_max ]
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implicit none
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BEGIN_DOC
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! = ao_prim_num_max
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END_DOC
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aux_basis_prim_num_max = ao_prim_num_max
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END_PROVIDER
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subroutine save_aux_basis
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implicit none
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call ezfio_set_aux_basis_aux_basis_num(aux_basis_num)
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call ezfio_set_aux_basis_aux_basis_num_sqrt(aux_basis_num_sqrt)
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call ezfio_set_aux_basis_aux_basis_idx(aux_basis_idx)
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call ezfio_set_aux_basis_aux_basis_prim_num(aux_basis_prim_num)
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call ezfio_set_aux_basis_aux_basis_nucl(aux_basis_nucl)
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call ezfio_set_aux_basis_aux_basis_power(aux_basis_power)
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call ezfio_set_aux_basis_aux_basis_coef(aux_basis_coef)
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call ezfio_set_aux_basis_aux_basis_expo(aux_basis_expo)
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end
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