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OK with ROHF
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@ -1,6 +1,16 @@
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subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
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! Construct the ROHF Fock matrix
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! Construct the ROHF Fock matrix in the AO basis
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! For open shells, the ROHF Fock matrix in the MO basis reads
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!
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! | F-K | F + K/2 | F |
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! |---------------------------------|
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! | F + K/2 | F | F - K/2 |
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! |---------------------------------|
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! | F | F - K/2 | F + K |
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!
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! with F = 1/2 (Fa + Fb) and K = Fb - Fa
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!
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implicit none
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include 'parameters.h'
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@ -32,14 +42,14 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
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! Roothan canonicalization parameters
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aC = -0.5d0
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bC = +1.5d0
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aC = +1.5d0
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bC = -0.5d0
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aO = +0.5d0
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bO = +0.5d0
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aV = +1.5d0
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bV = -0.5d0
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aV = -0.5d0
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bV = +1.5d0
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! Number of closed, open, and virtual orbitals
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@ -49,8 +59,8 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
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! Block-by-block Fock matrix
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! call AOtoMO_transform(nBas,c,Fa)
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! call AOtoMO_transform(nBas,c,Fb)
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call AOtoMO_transform(nBas,c,Fa)
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call AOtoMO_transform(nBas,c,Fb)
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F(1:nC, 1:nC ) = aC*Fa(1:nC, 1:nC ) + bC*Fb(1:nC, 1:nC )
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F(1:nC, nC+1:nC+nO ) = Fb(1:nC, nC+1:nC+nO )
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@ -64,8 +74,8 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
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F(nO+nC+1:nC+nO+nV, nC+1:nC+nO ) = Fa(nO+nC+1:nC+nO+nV, nC+1:nC+nO )
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F(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) = aV*Fa(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV) + bV*Fb(nO+nC+1:nC+nO+nV,nO+nC+1:nC+nO+nV)
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! call MOtoAO_transform(nBas,S,c,F)
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! call MOtoAO_transform(nBas,S,c,Fa)
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! call MOtoAO_transform(nBas,S,c,Fb)
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call MOtoAO_transform(nBas,S,c,F)
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call MOtoAO_transform(nBas,S,c,Fa)
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call MOtoAO_transform(nBas,S,c,Fb)
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end subroutine
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