mirror of https://github.com/pfloos/quack
34 lines
661 B
Fortran
34 lines
661 B
Fortran
subroutine core_guess(nBas,Hc,X,c)
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! Core guess of the molecular orbitals for HF calculation
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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! Local variables
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: e(:)
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! Output variables
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double precision,intent(out) :: c(nBas,nBas)
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! Memory allocation
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allocate(cp(nBas,nBas),e(nBas))
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! Core guess
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cp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
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call diagonalize_matrix(nBas,cp,e)
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c(:,:) = matmul(X(:,:),cp(:,:))
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end subroutine
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