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OK with ROHF

This commit is contained in:
Pierre-Francois Loos 2023-09-06 13:16:44 +02:00
parent 4e057b71f5
commit 66913f9a37
1 changed files with 20 additions and 10 deletions
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30
src/HF/ROHF_fock_matrix.f90
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@ -1,6 +1,16 @@
subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
! Construct the ROHF Fock matrix
! Construct the ROHF Fock matrix in the AO basis
! For open shells, the ROHF Fock matrix in the MO basis reads
!
! | F-K | F + K/2 | F |
! |---------------------------------|
! | F + K/2 | F | F - K/2 |
! |---------------------------------|
! | F | F - K/2 | F + K |
!
! with F = 1/2 (Fa + Fb) and K = Fb - Fa
!
implicit none
include 'parameters.h'
@ -32,14 +42,14 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
! Roothan canonicalization parameters
aC = -0.5d0
bC = +1.5d0
aC = +1.5d0
bC = -0.5d0
aO = +0.5d0
bO = +0.5d0
aV = +1.5d0
bV = -0.5d0
aV = -0.5d0
bV = +1.5d0
! Number of closed, open, and virtual orbitals
@ -49,8 +59,8 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
! Block-by-block Fock matrix
! call AOtoMO_transform(nBas,c,Fa)
! call AOtoMO_transform(nBas,c,Fb)
call AOtoMO_transform(nBas,c,Fa)
call AOtoMO_transform(nBas,c,Fb)
F(1:nC, 1:nC ) = aC*Fa(1:nC, 1:nC ) + bC*Fb(1:nC, 1:nC )
F(1:nC, nC+1:nC+nO ) = Fb(1:nC, nC+1:nC+nO )
@ -64,8 +74,8 @@ subroutine ROHF_fock_matrix(nBas,nOa,nOb,S,c,Fa,Fb,F)
F(nO+nC+1:nC+nO+nV, nC+1:nC+nO ) = Fa(nO+nC+1:nC+nO+nV, nC+1:nC+nO )
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)
! call MOtoAO_transform(nBas,S,c,F)
! call MOtoAO_transform(nBas,S,c,Fa)
! call MOtoAO_transform(nBas,S,c,Fb)
call MOtoAO_transform(nBas,S,c,F)
call MOtoAO_transform(nBas,S,c,Fa)
call MOtoAO_transform(nBas,S,c,Fb)
end subroutine