mirror of
https://github.com/pfloos/quack
synced 2024-12-25 22:03:44 +01:00
53 lines
1.3 KiB
Fortran
53 lines
1.3 KiB
Fortran
subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
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! 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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integer,intent(in) :: nO
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integer,intent(in) :: guess_type
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: J(nBas,nBas)
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double precision,intent(inout):: K(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(inout):: cp(nBas,nBas)
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double precision,intent(inout):: F(nBas,nBas)
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double precision,intent(inout):: Fp(nBas,nBas)
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double precision,intent(inout):: e(nBas)
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double precision,intent(inout):: P(nBas,nBas)
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! Output variables
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double precision,intent(out) :: c(nBas,nBas)
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if(guess_type == 1) then
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Fp = matmul(transpose(X),matmul(Hc,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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c = matmul(X,cp)
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elseif(guess_type == 2) then
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call huckel_guess(nBas,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
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elseif(guess_type == 3) then
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call random_number(c)
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else
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print*,'Wrong guess option'
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stop
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endif
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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end subroutine
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