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23 lines
567 B
Fortran
23 lines
567 B
Fortran
subroutine AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,A,B)
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! Perform AO to MO transformation of a matrix A for given coefficients c
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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) :: nBas2
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double precision,intent(in) :: Ca(nBas,nBas2)
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double precision,intent(in) :: Cb(nBas,nBas2)
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double precision,intent(in) :: A(nBas,nBas)
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! Output variables
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double precision,intent(out) :: B(nBas2,nBas2)
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B = matmul(transpose(Ca),matmul(A,Ca)) &
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+ matmul(transpose(Cb),matmul(A,Cb))
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end subroutine
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