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https://github.com/LCPQ/quantum_package
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123 lines
4.4 KiB
Fortran
123 lines
4.4 KiB
Fortran
subroutine point_to_standard_orientation(point_in,point_out)
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implicit none
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double precision, intent(in) :: point_in(3)
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double precision, intent(out) :: point_out(3)
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BEGIN_DOC
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! Returns the coordinates of a point in the standard orientation
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END_DOC
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double precision :: point_tmp(3)
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point_tmp(1) = point_in(1) - center_of_mass(1)
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point_tmp(2) = point_in(2) - center_of_mass(2)
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point_tmp(3) = point_in(3) - center_of_mass(3)
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point_out(1) = point_tmp(1)*inertia_tensor_eigenvectors(1,1) + &
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point_tmp(2)*inertia_tensor_eigenvectors(2,1) + &
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point_tmp(3)*inertia_tensor_eigenvectors(3,1)
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point_out(2) = point_tmp(1)*inertia_tensor_eigenvectors(1,2) + &
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point_tmp(2)*inertia_tensor_eigenvectors(2,2) + &
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point_tmp(3)*inertia_tensor_eigenvectors(3,2)
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point_out(3) = point_tmp(1)*inertia_tensor_eigenvectors(1,3) + &
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point_tmp(2)*inertia_tensor_eigenvectors(2,3) + &
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point_tmp(3)*inertia_tensor_eigenvectors(3,3)
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end
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subroutine point_to_input_orientation(point_in,point_out)
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implicit none
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double precision, intent(in) :: point_in(3)
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double precision, intent(out) :: point_out(3)
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BEGIN_DOC
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! Returns the coordinates of a point in the input orientation
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END_DOC
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double precision :: point_tmp(3)
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point_tmp(1) = point_in(1)*inertia_tensor_eigenvectors(1,1) + &
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point_in(2)*inertia_tensor_eigenvectors(1,2) + &
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point_in(3)*inertia_tensor_eigenvectors(1,3)
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point_tmp(2) = point_in(1)*inertia_tensor_eigenvectors(2,1) + &
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point_in(2)*inertia_tensor_eigenvectors(2,2) + &
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point_in(3)*inertia_tensor_eigenvectors(2,3)
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point_tmp(3) = point_in(1)*inertia_tensor_eigenvectors(3,1) + &
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point_in(2)*inertia_tensor_eigenvectors(3,2) + &
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point_in(3)*inertia_tensor_eigenvectors(3,3)
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point_out(1) = point_tmp(1) + center_of_mass(1)
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point_out(2) = point_tmp(2) + center_of_mass(2)
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point_out(3) = point_tmp(3) + center_of_mass(3)
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end
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BEGIN_PROVIDER [ double precision, nucl_coord_sym, (nucl_num,3) ]
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implicit none
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BEGIN_DOC
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! Nuclear coordinates in standard orientation
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END_DOC
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if (mpi_master) then
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integer :: i
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do i=1,nucl_num
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call point_to_standard_orientation(nucl_coord(i,:), nucl_coord_sym(i,:))
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enddo
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character*(64), parameter :: f = '(A16, 4(1X,F12.6))'
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character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
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double precision, parameter :: a0= 0.529177249d0
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call write_time(6)
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write(6,'(A)') ''
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write(6,'(A)') 'Nuclear Coordinates in standard orientation (Angstroms)'
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write(6,'(A)') '======================================================='
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write(6,'(A)') ''
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write(6,ft) &
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'================','============','============','============','============'
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write(6,*) &
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' Atom Charge X Y Z '
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write(6,ft) &
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'================','============','============','============','============'
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do i=1,nucl_num
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write(6,f) nucl_label(i), nucl_charge(i), &
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nucl_coord_sym(i,1)*a0, &
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nucl_coord_sym(i,2)*a0, &
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nucl_coord_sym(i,3)*a0
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enddo
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write(6,ft) &
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'================','============','============','============','============'
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write(6,'(A)') ''
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endif
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( nucl_coord_sym, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read nucl_coord_sym with MPI'
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endif
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IRP_ENDIF
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nucl_coord_sym_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_sym_transp = 0.d0
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do i=1,nucl_num
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nucl_coord_sym_transp(1,i) = nucl_coord_sym(i,1)
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nucl_coord_sym_transp(2,i) = nucl_coord_sym(i,2)
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nucl_coord_sym_transp(3,i) = nucl_coord_sym(i,3)
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enddo
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END_PROVIDER
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