mirror of https://github.com/pfloos/quack
49 lines
932 B
Fortran
49 lines
932 B
Fortran
subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
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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) :: 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) :: X(nBas,nBas)
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! Output variables
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double precision,intent(inout) :: c(nBas,nBas)
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if(guess_type == 0) then
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write(*,*) 'Reading HF coefficients...'
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c(:,:) = c(:,:)
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elseif(guess_type == 1) then
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write(*,*) 'Core guess...'
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call core_guess(nBas,Hc,X,c)
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elseif(guess_type == 2) then
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write(*,*) 'Huckel guess...'
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call huckel_guess(nBas,S,Hc,X,c)
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elseif(guess_type == 3) then
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call random_number(c)
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write(*,*) 'Random guess...'
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c(:,:) = 2d0*c(:,:) - 1d0
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else
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print*,'Wrong guess option'
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stop
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end if
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end subroutine
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