mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 15:13:52 +01:00
135 lines
3.5 KiB
FortranFixed
135 lines
3.5 KiB
FortranFixed
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BEGIN_PROVIDER [ integer, nucl_num ]
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&BEGIN_PROVIDER [ integer, nucl_num_aligned ]
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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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PROVIDE ezfio_filename
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nucl_num = 0
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call ezfio_get_nuclei_nucl_num(nucl_num)
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ASSERT (nucl_num > 0)
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integer :: align_double
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nucl_num_aligned = align_double(nucl_num)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nucl_charge, (nucl_num) ]
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implicit none
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BEGIN_DOC
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! Nuclear charges
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END_DOC
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PROVIDE ezfio_filename
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nucl_charge = -1.d0
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call ezfio_get_nuclei_nucl_charge(nucl_charge)
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ASSERT (nucl_charge(:) >= 0.d0)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]
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implicit none
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BEGIN_DOC
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! Nuclear coordinates in the format (:, {x,y,z})
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END_DOC
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PROVIDE ezfio_filename
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double precision, allocatable :: buffer(:,:)
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nucl_coord = 0.d0
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allocate (buffer(nucl_num,3))
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buffer = 0.d0
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call ezfio_get_nuclei_nucl_coord(buffer)
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integer :: i,j
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do i=1,3
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do j=1,nucl_num
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nucl_coord(j,i) = buffer(j,i)
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enddo
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enddo
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deallocate(buffer)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nucl_coord_transp, (3,nucl_num) ]
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implicit none
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BEGIN_DOC
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! Transposed array of nucl_coord
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END_DOC
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integer :: i, k
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nucl_coord_transp = 0.
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do i=1,nucl_num
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nucl_coord_transp(1,i) = nucl_coord(i,1)
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nucl_coord_transp(2,i) = nucl_coord(i,2)
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nucl_coord_transp(3,i) = nucl_coord(i,3)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num_aligned,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num_aligned,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num_aligned,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num_aligned,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num_aligned,nucl_num) ]
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implicit none
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BEGIN_DOC
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! nucl_dist : Nucleus-nucleus distances
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! nucl_dist_2 : Nucleus-nucleus distances squared
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! nucl_dist_vec : Nucleus-nucleus distances vectors
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END_DOC
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integer :: ie1, ie2, l
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integer,save :: ifirst = 0
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if (ifirst == 0) then
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ifirst = 1
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nucl_dist = 0.d0
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nucl_dist_2 = 0.d0
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nucl_dist_vec_x = 0.d0
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nucl_dist_vec_y = 0.d0
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nucl_dist_vec_z = 0.d0
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endif
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do ie2 = 1,nucl_num
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!DEC$ VECTOR ALWAYS
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!DEC$ VECTOR ALIGNED
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do ie1 = 1,nucl_num_aligned
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nucl_dist_vec_x(ie1,ie2) = nucl_coord(ie1,1) - nucl_coord(ie2,1)
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nucl_dist_vec_y(ie1,ie2) = nucl_coord(ie1,2) - nucl_coord(ie2,2)
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nucl_dist_vec_z(ie1,ie2) = nucl_coord(ie1,3) - nucl_coord(ie2,3)
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enddo
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!DEC$ VECTOR ALWAYS
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!DEC$ VECTOR ALIGNED
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do ie1 = 1,nucl_num_aligned
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nucl_dist_2(ie1,ie2) = nucl_dist_vec_x(ie1,ie2)*nucl_dist_vec_x(ie1,ie2) + &
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nucl_dist_vec_y(ie1,ie2)*nucl_dist_vec_y(ie1,ie2) + &
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nucl_dist_vec_z(ie1,ie2)*nucl_dist_vec_z(ie1,ie2)
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nucl_dist(ie1,ie2) = sqrt(nucl_dist_2(ie1,ie2))
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ASSERT (nucl_dist(ie1,ie2) > 0.d0)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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implicit none
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BEGIN_DOC
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! Nuclear repulsion energy
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END_DOC
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integer :: k,l
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double precision :: Z12, r2, x(3)
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nuclear_repulsion = 0.d0
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do l = 1, nucl_num
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do k = 1, nucl_num
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if(k /= l) then
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Z12 = nucl_charge(k)*nucl_charge(l)
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x(1) = nucl_coord(k,1) - nucl_coord(l,1)
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x(2) = nucl_coord(k,2) - nucl_coord(l,2)
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x(3) = nucl_coord(k,3) - nucl_coord(l,3)
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r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
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nuclear_repulsion += Z12/dsqrt(r2)
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endif
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enddo
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enddo
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nuclear_repulsion *= 0.5d0
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END_PROVIDER
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