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https://github.com/pfloos/quack
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69 lines
1.5 KiB
Fortran
69 lines
1.5 KiB
Fortran
subroutine read_geometry(nAt,ZNuc,rA,ENuc)
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! Read molecular geometry
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implicit none
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include 'parameters.h'
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! Ouput variables
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integer,intent(in) :: nAt
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! Local variables
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integer :: i,j
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double precision :: RAB
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character(len=2) :: El
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integer,external :: element_number
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! Ouput variables
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double precision,intent(out) :: ZNuc(NAt),rA(nAt,ncart),ENuc
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! Open file with geometry specification
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open(unit=1,file='input/molecule')
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! Read geometry
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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,nAt
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read(1,*) El,rA(i,1),rA(i,2),rA(i,3)
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ZNuc(i) = element_number(El)
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enddo
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! Compute nuclear repulsion energy
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ENuc = 0
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do i=1,nAt-1
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do j=i+1,nAt
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RAB = (rA(i,1)-rA(j,1))**2 + (rA(i,2)-rA(j,2))**2 + (rA(i,3)-rA(j,3))**2
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ENuc = ENuc + ZNuc(i)*ZNuc(j)/sqrt(RAB)
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enddo
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enddo
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! Close file with geometry specification
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close(unit=1)
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! Print geometry
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write(*,'(A28)') '------------------'
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write(*,'(A28)') 'Molecular geometry'
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write(*,'(A28)') '------------------'
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do i=1,NAt
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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:',(rA(i,j),j=1,ncart)
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enddo
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write(*,*)
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write(*,'(A28)') '------------------'
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write(*,'(A28,1X,F16.10)') 'Nuclear repulsion energy = ',ENuc
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write(*,'(A28)') '------------------'
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write(*,*)
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end subroutine read_geometry
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