mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 20:13:42 +01:00
123 lines
4.0 KiB
Fortran
123 lines
4.0 KiB
Fortran
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BEGIN_PROVIDER [ double precision, extra_nucl_coord, (extra_nucl_num,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 extra_nucl_label extra_nucl_charge
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if (mpi_master) then
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double precision, allocatable :: buffer(:,:)
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extra_nucl_coord = 0.d0
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allocate (buffer(extra_nucl_num,3))
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buffer = 0.d0
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logical :: has
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call ezfio_has_extra_nuclei_extra_nucl_coord(has)
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if (.not.has) then
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print *, irp_here
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stop 1
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endif
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call ezfio_get_extra_nuclei_extra_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,extra_nucl_num
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extra_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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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)') 'Extra Nuclear Coordinates (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,extra_nucl_num
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write(6,f) extra_nucl_label(i), extra_nucl_charge(i), &
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extra_nucl_coord(i,1)*a0, &
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extra_nucl_coord(i,2)*a0, &
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extra_nucl_coord(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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if (extra_nucl_num > 1) then
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double precision :: dist_min, x, y, z
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dist_min = huge(1.d0)
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do i=1,extra_nucl_num
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do j=i+1,extra_nucl_num
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x = extra_nucl_coord(i,1)-extra_nucl_coord(j,1)
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y = extra_nucl_coord(i,2)-extra_nucl_coord(j,2)
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z = extra_nucl_coord(i,3)-extra_nucl_coord(j,3)
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dist_min = min(x*x + y*y + z*z, dist_min)
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enddo
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enddo
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write(6,'(A,F12.4,A)') 'Minimal interatomic distance found: ', &
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dsqrt(dist_min)*a0,' Angstrom'
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_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( extra_nucl_coord, 3*extra_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 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, extra_nucl_coord_transp, (3,extra_nucl_num) ]
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implicit none
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BEGIN_DOC
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! Transposed array of extra_nucl_coord
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END_DOC
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integer :: i, k
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extra_nucl_coord_transp = 0.d0
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do i=1,extra_nucl_num
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extra_nucl_coord_transp(1,i) = extra_nucl_coord(i,1)
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extra_nucl_coord_transp(2,i) = extra_nucl_coord(i,2)
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extra_nucl_coord_transp(3,i) = extra_nucl_coord(i,3)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, extra_center_of_mass, (3) ]
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implicit none
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BEGIN_DOC
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! Center of mass of the molecule
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END_DOC
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integer :: i,j
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double precision :: s
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extra_center_of_mass(:) = 0.d0
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s = 0.d0
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do i=1,extra_nucl_num
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do j=1,3
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extra_center_of_mass(j) += extra_nucl_coord(i,j)* element_mass(int(extra_nucl_charge(i)))
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enddo
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s += element_mass(int(extra_nucl_charge(i)))
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enddo
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s = 1.d0/s
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extra_center_of_mass(:) = extra_center_of_mass(:)*s
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END_PROVIDER
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