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https://github.com/QuantumPackage/qp2.git
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83 lines
2.6 KiB
Fortran
83 lines
2.6 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, ao_overlap_torus , (ao_num, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_overlap_torus_x, (ao_num, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_overlap_torus_y, (ao_num, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_overlap_torus_z, (ao_num, ao_num) ]
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BEGIN_DOC
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! Overlap between atomic basis functions:
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!
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! TODO
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!
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! :math:`\int \chi_i(r) \chi_j(r) dr`
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END_DOC
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implicit none
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integer :: i, j, n, l, dim1, power_A(3), power_B(3)
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double precision :: overlap, overlap_x, overlap_y, overlap_z
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double precision :: alpha, beta, c
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double precision :: A_center(3), B_center(3)
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PROVIDE torus_length
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print*, ' torus Lx = ', torus_length(1)
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print*, ' torus Ly = ', torus_length(2)
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print*, ' torus Lz = ', torus_length(3)
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ao_overlap_torus = 0.d0
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ao_overlap_torus_x = 0.d0
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ao_overlap_torus_y = 0.d0
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ao_overlap_torus_z = 0.d0
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! dim1=100
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! !$OMP PARALLEL DO SCHEDULE(GUIDED) &
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! !$OMP DEFAULT(NONE) &
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! !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
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! !$OMP overlap_x,overlap_y, overlap_z, overlap, &
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! !$OMP alpha, beta,i,j,c) &
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! !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
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! !$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
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! !$OMP ao_expo_ordered_transp,dim1)
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! do j=1,ao_num
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! A_center(1) = nucl_coord( ao_nucl(j), 1 )
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! A_center(2) = nucl_coord( ao_nucl(j), 2 )
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! A_center(3) = nucl_coord( ao_nucl(j), 3 )
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! power_A(1) = ao_power( j, 1 )
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! power_A(2) = ao_power( j, 2 )
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! power_A(3) = ao_power( j, 3 )
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! do i= 1,ao_num
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! B_center(1) = nucl_coord( ao_nucl(i), 1 )
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! B_center(2) = nucl_coord( ao_nucl(i), 2 )
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! B_center(3) = nucl_coord( ao_nucl(i), 3 )
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! power_B(1) = ao_power( i, 1 )
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! power_B(2) = ao_power( i, 2 )
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! power_B(3) = ao_power( i, 3 )
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! do n = 1,ao_prim_num(j)
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! alpha = ao_expo_ordered_transp(n,j)
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! do l = 1, ao_prim_num(i)
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! beta = ao_expo_ordered_transp(l,i)
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! call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
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! c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
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! ao_overlap(i,j) += c * overlap
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! if(isnan(ao_overlap(i,j)))then
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! print*,'i,j',i,j
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! print*,'l,n',l,n
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! print*,'c,overlap',c,overlap
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! print*,overlap_x,overlap_y,overlap_z
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! stop
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! endif
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! ao_overlap_x(i,j) += c * overlap_x
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! ao_overlap_y(i,j) += c * overlap_y
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! ao_overlap_z(i,j) += c * overlap_z
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! enddo
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! enddo
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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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! ---
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