mirror of https://github.com/pfloos/quack
41 lines
957 B
Fortran
41 lines
957 B
Fortran
subroutine ReadGeometry(NAtoms,ZNuc,XYZAtoms)
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! Read molecular geometry
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implicit none
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! Input variables
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integer,intent(in) :: NAtoms
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double precision,intent(out) :: ZNuc(NAtoms),XYZAtoms(NAtoms,3)
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! Local variables
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integer :: i
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! Open file with geometry specification
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open(unit=1,file='input/molecule')
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! Read number of atoms
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read(1,*)
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read(1,*)
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read(1,*)
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do i=1,NAtoms
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read(1,*) ZNuc(i),XYZAtoms(i,1),XYZAtoms(i,2),XYZAtoms(i,3)
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enddo
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! Print geometry
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write(*,'(A28)') 'Molecular geometry'
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write(*,'(A28)') '------------------'
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do i=1,NAtoms
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write(*,'(A28,1X,I16)') 'Atom n. ',i
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write(*,'(A28,1X,F16.10)') 'Z = ',ZNuc(i)
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write(*,'(A28,1X,F16.10,F16.10,F16.10)') 'Atom coordinates:',XYZAtoms(i,1),XYZAtoms(i,2),XYZAtoms(i,3)
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enddo
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write(*,'(A28)') '------------------'
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write(*,*)
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! Close file with geometry specification
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close(unit=1)
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end subroutine ReadGeometry
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