2009-05-11 23:43:45 +02:00
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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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!$OMP CRITICAL (qcio_critical)
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call qcio_get_geometry_num_atom(nucl_num)
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!$OMP END CRITICAL (qcio_critical)
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assert (nucl_num > 0)
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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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2009-05-18 15:00:54 +02:00
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double precision,allocatable :: buffer(:)
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allocate(buffer(nucl_num))
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2009-05-11 23:43:45 +02:00
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_geometry_charge(buffer)
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!$OMP END CRITICAL (qcio_critical)
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integer :: i
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do i=1,nucl_num
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nucl_charge(i) = buffer(i)
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enddo
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2009-05-18 15:00:54 +02:00
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deallocate(buffer)
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2009-05-11 23:43:45 +02:00
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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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2009-05-18 15:00:54 +02:00
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double precision, allocatable :: buffer(:,:)
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allocate (buffer(3,nucl_num))
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2009-05-11 23:43:45 +02:00
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_geometry_coord(buffer)
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!$OMP END CRITICAL (qcio_critical)
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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(i,j)
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enddo
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enddo
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2009-05-18 15:00:54 +02:00
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deallocate(buffer)
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2009-05-11 23:43:45 +02:00
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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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