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https://github.com/pfloos/quack
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41 lines
910 B
Fortran
41 lines
910 B
Fortran
subroutine overlap(nBas,bra,ket)
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! Compute the overlap between two sets of coefficients
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: bra(nBas,nBas),ket(nBas,nBas)
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! Local variables
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double precision,allocatable :: s(:),Ov(:,:)
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! Allocate
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allocate(s(nBas),Ov(nBas,nBas))
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! Compute overlap
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Ov = matmul(transpose(bra),ket)
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call diagonalize_matrix(nBas,Ov,s)
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! Print results
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' Overlap '
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,Ov)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' Eigenvalues of overlap matrix'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,s)
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write(*,*)
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end subroutine overlap
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