mirror of https://gitlab.com/scemama/eplf
89 lines
1.7 KiB
Fortran
89 lines
1.7 KiB
Fortran
BEGIN_PROVIDER [ integer, nucl_num ]
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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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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,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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call get_nuclei_nucl_coord(nucl_coord)
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END_PROVIDER
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BEGIN_PROVIDER [ real, nucl_dist_2, (nucl_num,nucl_num) ]
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&BEGIN_PROVIDER [ real, nucl_dist_vec, (nucl_num,nucl_num,3) ]
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implicit none
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BEGIN_DOC
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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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do ie2 = 1,nucl_num
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do ie1 = 1,nucl_num
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nucl_dist_2(ie1,ie2) = 0.d0
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enddo
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enddo
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do l=1,3
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do ie2 = 1,nucl_num
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do ie1 = 1,nucl_num
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nucl_dist_vec(ie1,ie2,l) = nucl_coord(ie1,l) - nucl_coord(ie2,l)
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enddo
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do ie1 = 1,nucl_num
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nucl_dist_2(ie1,ie2) = nucl_dist_2(ie1,ie2) &
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+ nucl_dist_vec(ie1,ie2,l)*nucl_dist_vec(ie1,ie2,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, nucl_dist, (nucl_num,nucl_num) ]
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implicit none
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BEGIN_DOC
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! Nucleus-nucleus distances
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END_DOC
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integer :: ie1, ie2
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do ie2 = 1,nucl_num
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do ie1 = 1,nucl_num
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nucl_dist(ie1,ie2) = sqrt(nucl_dist_2(ie1,ie2))
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enddo
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enddo
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END_PROVIDER
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