mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 19:43:32 +01:00
Change coupling parameters ROHF
This commit is contained in:
parent
21bbc6911c
commit
0b27f42c96
@ -5,6 +5,90 @@
|
|||||||
! Fock matrix on the MO basis.
|
! Fock matrix on the MO basis.
|
||||||
! For open shells, the ROHF Fock Matrix is ::
|
! 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 | F + K/2 | F |
|
||||||
! |---------------------------------|
|
! |---------------------------------|
|
||||||
! | F + K/2 | F | F - K/2 |
|
! | F + K/2 | F | F - K/2 |
|
||||||
@ -16,64 +100,64 @@
|
|||||||
!
|
!
|
||||||
! K = Fb - Fa
|
! K = Fb - Fa
|
||||||
!
|
!
|
||||||
END_DOC
|
! END_DOC
|
||||||
integer :: i,j,n
|
!integer :: i,j,n
|
||||||
if (elec_alpha_num == elec_beta_num) then
|
!if (elec_alpha_num == elec_beta_num) then
|
||||||
Fock_matrix_mo = Fock_matrix_mo_alpha
|
! Fock_matrix_mo = Fock_matrix_mo_alpha
|
||||||
else
|
!else
|
||||||
|
|
||||||
do j=1,elec_beta_num
|
! do j=1,elec_beta_num
|
||||||
! F-K
|
! ! F-K
|
||||||
do i=1,elec_beta_num !CC
|
! 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(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))
|
! - (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
||||||
enddo
|
! enddo
|
||||||
! F+K/2
|
! ! F+K/2
|
||||||
do i=elec_beta_num+1,elec_alpha_num !CA
|
! 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))&
|
! 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))
|
! + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
||||||
enddo
|
! enddo
|
||||||
! F
|
! ! F
|
||||||
do i=elec_alpha_num+1, mo_num !CV
|
! 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))
|
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
|
||||||
enddo
|
! enddo
|
||||||
enddo
|
! enddo
|
||||||
|
|
||||||
do j=elec_beta_num+1,elec_alpha_num
|
! do j=elec_beta_num+1,elec_alpha_num
|
||||||
! F+K/2
|
! ! F+K/2
|
||||||
do i=1,elec_beta_num !AC
|
! 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))&
|
! 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))
|
! + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
||||||
enddo
|
! enddo
|
||||||
! F
|
! ! F
|
||||||
do i=elec_beta_num+1,elec_alpha_num !AA
|
! 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))
|
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
|
||||||
enddo
|
! enddo
|
||||||
! F-K/2
|
! ! F-K/2
|
||||||
do i=elec_alpha_num+1, mo_num !AV
|
! 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))&
|
! 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))
|
! - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
||||||
enddo
|
! enddo
|
||||||
enddo
|
! enddo
|
||||||
|
|
||||||
do j=elec_alpha_num+1, mo_num
|
! do j=elec_alpha_num+1, mo_num
|
||||||
! F
|
! ! F
|
||||||
do i=1,elec_beta_num !VC
|
! 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))
|
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
|
||||||
enddo
|
! enddo
|
||||||
! F-K/2
|
! ! F-K/2
|
||||||
do i=elec_beta_num+1,elec_alpha_num !VA
|
! 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))&
|
! 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))
|
! - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
||||||
enddo
|
! enddo
|
||||||
! F+K
|
! ! F+K
|
||||||
do i=elec_alpha_num+1,mo_num !VV
|
! 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(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))
|
! + (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
||||||
enddo
|
! enddo
|
||||||
enddo
|
! enddo
|
||||||
|
|
||||||
endif
|
!endif
|
||||||
|
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
|
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user