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Change coupling parameters ROHF

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Yann Damour 2022-11-29 15:24:26 +01:00
parent 21bbc6911c
commit 0b27f42c96
1 changed files with 138 additions and 54 deletions
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192
src/scf_utils/fock_matrix.irp.f
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@ -5,6 +5,90 @@
! Fock matrix on the MO basis.
! For open shells, the ROHF Fock Matrix is ::
!
! | Rcc | F^b | Fcv |
! |-----------------------|
! | F^b | Roo | F^a |
! |-----------------------|
! | Fcv | F^a | Rvv |
!
! C: Core, O: Open, V: Virtual
!
! Rcc = Acc Fcc^a + Bcc Fcc^b
! Roo = Aoo Foo^a + Boo Foo^b
! Rcc = Avv Fvv^a + Bvv Fvv^b
! Fcv = (F^a + F^b)/2
!
! F^a: Fock matrix alpha (MO), F^b: Fock matrix beta (MO)
! A,B: Coupling parameters
!
! J. Chem. Phys. 133, 141102 (2010), https://doi.org/10.1063/1.3503173
! Coupling parameters from J. Chem. Phys. 125, 204110 (2006); https://doi.org/10.1063/1.2393223.
! cc oo vv
! A -0.5 0.5 1.5
! B 1.5 0.5 -0.5
!
END_DOC
integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then
Fock_matrix_mo = Fock_matrix_mo_alpha
else
! Core
do j = 1, elec_beta_num
! Core
do i = 1, elec_beta_num
fock_matrix_mo(i,j) = - 0.5d0 * fock_matrix_mo_alpha(i,j) &
+ 1.5d0 * fock_matrix_mo_beta(i,j)
enddo
! Open
do i = elec_beta_num+1, elec_alpha_num
fock_matrix_mo(i,j) = fock_matrix_mo_beta(i,j)
enddo
! Virtual
do i = elec_alpha_num+1, mo_num
fock_matrix_mo(i,j) = 0.5d0 * fock_matrix_mo_alpha(i,j) &
+ 0.5d0 * fock_matrix_mo_beta(i,j)
enddo
enddo
! Open
do j = elec_beta_num+1, elec_alpha_num
! Core
do i = 1, elec_beta_num
fock_matrix_mo(i,j) = fock_matrix_mo_beta(i,j)
enddo
! Open
do i = elec_beta_num+1, elec_alpha_num
fock_matrix_mo(i,j) = 0.5d0 * fock_matrix_mo_alpha(i,j) &
+ 0.5d0 * fock_matrix_mo_beta(i,j)
enddo
! Virtual
do i = elec_alpha_num+1, mo_num
fock_matrix_mo(i,j) = fock_matrix_mo_alpha(i,j)
enddo
enddo
! Virtual
do j = elec_alpha_num+1, mo_num
! Core
do i = 1, elec_beta_num
fock_matrix_mo(i,j) = 0.5d0 * fock_matrix_mo_alpha(i,j) &
+ 0.5d0 * fock_matrix_mo_beta(i,j)
enddo
! Open
do i = elec_beta_num+1, elec_alpha_num
fock_matrix_mo(i,j) = fock_matrix_mo_alpha(i,j)
enddo
! Virtual
do i = elec_alpha_num+1, mo_num
fock_matrix_mo(i,j) = 1.5d0 * fock_matrix_mo_alpha(i,j) &
- 0.5d0 * fock_matrix_mo_beta(i,j)
enddo
enddo
endif
! Old
! BEGIN_DOC
! Fock matrix on the MO basis.
! For open shells, the ROHF Fock Matrix is ::
!
! | F-K | F + K/2 | F |
! |---------------------------------|
! | F + K/2 | F | F - K/2 |
@ -16,64 +100,64 @@
!
! K = Fb - Fa
!
END_DOC
integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then
Fock_matrix_mo = Fock_matrix_mo_alpha
else
! END_DOC
!integer :: i,j,n
!if (elec_alpha_num == elec_beta_num) then
! Fock_matrix_mo = Fock_matrix_mo_alpha
!else
do j=1,elec_beta_num
! F-K
do i=1,elec_beta_num !CC
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K/2
do i=elec_beta_num+1,elec_alpha_num !CA
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_alpha_num+1, mo_num !CV
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
enddo
! do j=1,elec_beta_num
! ! F-K
! do i=1,elec_beta_num !CC
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! - (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! ! F+K/2
! do i=elec_beta_num+1,elec_alpha_num !CA
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! ! F
! do i=elec_alpha_num+1, mo_num !CV
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
! enddo
! enddo
do j=elec_beta_num+1,elec_alpha_num
! F+K/2
do i=1,elec_beta_num !AC
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_beta_num+1,elec_alpha_num !AA
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_alpha_num+1, mo_num !AV
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
! do j=elec_beta_num+1,elec_alpha_num
! ! F+K/2
! do i=1,elec_beta_num !AC
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! ! F
! do i=elec_beta_num+1,elec_alpha_num !AA
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
! enddo
! ! F-K/2
! do i=elec_alpha_num+1, mo_num !AV
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! enddo
do j=elec_alpha_num+1, mo_num
! F
do i=1,elec_beta_num !VC
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_beta_num+1,elec_alpha_num !VA
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K
do i=elec_alpha_num+1,mo_num !VV
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
+ (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
! do j=elec_alpha_num+1, mo_num
! ! F
! do i=1,elec_beta_num !VC
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
! enddo
! ! F-K/2
! do i=elec_beta_num+1,elec_alpha_num !VA
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! ! F+K
! do i=elec_alpha_num+1,mo_num !VV
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
! + (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! enddo
endif
!endif
do i = 1, mo_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)