subroutine read_geometry(nAt,ZNuc,rA,ENuc) ! Read molecular geometry implicit none include 'parameters.h' ! Ouput variables integer,intent(in) :: nAt ! Local variables integer :: i,j double precision :: RAB character(len=2) :: El integer,external :: element_number ! Ouput variables double precision,intent(out) :: ZNuc(NAt),rA(nAt,ncart),ENuc ! Open file with geometry specification open(unit=1,file='input/molecule') ! Read geometry read(1,*) read(1,*) read(1,*) do i=1,nAt read(1,*) El,rA(i,1),rA(i,2),rA(i,3) ZNuc(i) = element_number(El) enddo ! Compute nuclear repulsion energy ENuc = 0 do i=1,nAt-1 do j=i+1,nAt RAB = (rA(i,1)-rA(j,1))**2 + (rA(i,2)-rA(j,2))**2 + (rA(i,3)-rA(j,3))**2 ENuc = ENuc + ZNuc(i)*ZNuc(j)/sqrt(RAB) enddo enddo ! Close file with geometry specification close(unit=1) ! Print geometry write(*,'(A28)') '------------------' write(*,'(A28)') 'Molecular geometry' write(*,'(A28)') '------------------' do i=1,NAt write(*,'(A28,1X,I16)') 'Atom n. ',i write(*,'(A28,1X,F16.10)') 'Z = ',ZNuc(i) write(*,'(A28,1X,F16.10,F16.10,F16.10)') 'Atom coordinates:',(rA(i,j),j=1,ncart) enddo write(*,*) write(*,'(A28)') '------------------' write(*,'(A28,1X,F16.10)') 'Nuclear repulsion energy = ',ENuc write(*,'(A28)') '------------------' write(*,*) end subroutine read_geometry