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https://github.com/pfloos/quack
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49 lines
1.1 KiB
Fortran
49 lines
1.1 KiB
Fortran
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subroutine mix_guess(nBas,nO,c)
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! Guess mixing for UHF calculations on singlet states
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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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integer,intent(in) :: nO(nspin)
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! Local variables
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double precision,parameter :: th = 0.1d0
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double precision,allocatable :: HOMO(:), LUMO(:)
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double precision,allocatable :: HOMOa(:),LUMOa(:)
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double precision,allocatable :: HOMOb(:),LUMOb(:)
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! Output variables
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double precision,intent(inout):: c(nBas,nBas,nspin)
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! Memory allocation
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allocate(HOMO(nBas), LUMO(nBas), &
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HOMOa(nBas),LUMOa(nBas), &
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HOMOb(nBas),LUMOb(nBas))
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! Perform HOMO and LUMO rotation for guess mixing
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HOMO(:) = c(:,nO(1),1)
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LUMO(:) = c(:,nO(1)+1,1)
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HOMOa(:) = cos(th)*HOMO(:) + sin(th)*LUMO(:)
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HOMOb(:) = cos(th)*HOMO(:) - sin(th)*LUMO(:)
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LUMOa(:) = -sin(th)*HOMO(:) + cos(th)*LUMO(:)
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LUMOb(:) = sin(th)*HOMO(:) + cos(th)*LUMO(:)
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c(:,nO(1),1) = HOMOa(:)
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c(:,nO(1)+1,1) = LUMOa(:)
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c(:,nO(2),2) = HOMOb(:)
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c(:,nO(2)+1,2) = LUMOb(:)
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end subroutine mix_guess
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