mirror of https://gitlab.com/scemama/qmcchem.git
152 lines
3.6 KiB
Fortran
152 lines
3.6 KiB
Fortran
BEGIN_PROVIDER [ integer, nucl_num ]
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&BEGIN_PROVIDER [ integer, nucl_num_8 ]
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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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nucl_num = -1
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call get_nuclei_nucl_num(nucl_num)
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if (nucl_num <= 0) then
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call abrt(irp_here,'Number of nuclei should be > 0')
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endif
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integer, external :: mod_align
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nucl_num_8 = mod_align(nucl_num)
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END_PROVIDER
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BEGIN_PROVIDER [ real, nucl_charge, (nucl_num) ]
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implicit none
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BEGIN_DOC
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! Nuclear charge
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END_DOC
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nucl_charge = -1.d0
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call get_nuclei_nucl_charge(nucl_charge)
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integer :: i
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do i=1,nucl_num
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if (nucl_charge(i) < 0.) then
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call abrt(irp_here,'Nuclear charges should be > 0')
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, nucl_coord, (nucl_num_8,3) ]
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implicit none
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BEGIN_DOC
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! Nuclear coordinates
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END_DOC
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nucl_coord = 0.
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real, allocatable :: buffer(:,:)
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allocate (buffer(nucl_num,3))
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buffer = 0.
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call 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 [ real, nucl_coord_transp, (8,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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integer, save :: ifirst = 0
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if (ifirst == 0) then
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ifirst = 1
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nucl_coord_transp = 0.
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endif
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!DIR$ VECTOR ALIGNED
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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 [ real, nucl_dist, (nucl_num_8,nucl_num) ]
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&BEGIN_PROVIDER [ real, nucl_dist_vec_x, (nucl_num_8,nucl_num) ]
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&BEGIN_PROVIDER [ real, nucl_dist_vec_y, (nucl_num_8,nucl_num) ]
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&BEGIN_PROVIDER [ real, nucl_dist_vec_z, (nucl_num_8,nucl_num) ]
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implicit none
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BEGIN_DOC
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! nucl_dist : Nucleus-nucleus distances : nucl_dist(i,j) = |R_i-R_j|
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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.
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nucl_dist_vec_x = 0.
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nucl_dist_vec_y = 0.
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nucl_dist_vec_z = 0.
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endif
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do ie2 = 1,nucl_num
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (100)
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do ie1 = 1,nucl_num
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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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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (100)
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do ie1 = 1,nucl_num
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nucl_dist (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 (ie1,ie2))
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ASSERT (nucl_dist(ie1,ie2) > 0.)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, nucl_fitcusp_radius, (nucl_num) ]
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implicit none
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BEGIN_DOC
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! Distance threshold for the fit
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END_DOC
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real :: def(nucl_num), factor
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integer :: k
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real, parameter :: a = 1.74891
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real, parameter :: b = 0.126057
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if (.not. do_nucl_fitcusp) then
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nucl_fitcusp_radius = 0.d0
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return
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endif
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do k=1,nucl_num
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nucl_fitcusp_radius(k) = nucl_fitcusp_factor/(a*nucl_charge(k)+b)
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enddo
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! Avoid dummy atoms
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do k=1,nucl_num
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if (nucl_charge(k) < 5.d-1) then
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nucl_fitcusp_radius(k) = 0.
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endif
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enddo
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END_PROVIDER
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