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Merge pull request #292 from Ydrnan/dev-stable
update ROHF F matrix with gamess parametrization
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@ -5,6 +5,90 @@
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! Fock matrix on the MO basis.
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! Fock matrix on the MO basis.
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! For open shells, the ROHF Fock Matrix is ::
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! For open shells, the ROHF Fock Matrix is ::
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!
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!
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! | Rcc | F^b | Fcv |
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! |-----------------------|
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! | F^b | Roo | F^a |
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! |-----------------------|
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! | Fcv | F^a | Rvv |
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!
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! C: Core, O: Open, V: Virtual
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!
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! Rcc = Acc Fcc^a + Bcc Fcc^b
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! Roo = Aoo Foo^a + Boo Foo^b
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! Rvv = Avv Fvv^a + Bvv Fvv^b
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! Fcv = (F^a + F^b)/2
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!
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! F^a: Fock matrix alpha (MO), F^b: Fock matrix beta (MO)
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! A,B: Coupling parameters
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!
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! J. Chem. Phys. 133, 141102 (2010), https://doi.org/10.1063/1.3503173
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! Coupling parameters from J. Chem. Phys. 125, 204110 (2006); https://doi.org/10.1063/1.2393223.
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! cc oo vv
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! A -0.5 0.5 1.5
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! B 1.5 0.5 -0.5
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!
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END_DOC
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integer :: i,j,n
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if (elec_alpha_num == elec_beta_num) then
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Fock_matrix_mo = Fock_matrix_mo_alpha
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else
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! Core
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do j = 1, elec_beta_num
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! Core
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do i = 1, elec_beta_num
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fock_matrix_mo(i,j) = - 0.5d0 * fock_matrix_mo_alpha(i,j) &
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+ 1.5d0 * fock_matrix_mo_beta(i,j)
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enddo
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! Open
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do i = elec_beta_num+1, elec_alpha_num
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fock_matrix_mo(i,j) = fock_matrix_mo_beta(i,j)
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enddo
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! Virtual
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do i = elec_alpha_num+1, mo_num
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fock_matrix_mo(i,j) = 0.5d0 * fock_matrix_mo_alpha(i,j) &
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+ 0.5d0 * fock_matrix_mo_beta(i,j)
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enddo
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enddo
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! Open
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do j = elec_beta_num+1, elec_alpha_num
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! Core
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do i = 1, elec_beta_num
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fock_matrix_mo(i,j) = fock_matrix_mo_beta(i,j)
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enddo
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! Open
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do i = elec_beta_num+1, elec_alpha_num
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fock_matrix_mo(i,j) = 0.5d0 * fock_matrix_mo_alpha(i,j) &
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+ 0.5d0 * fock_matrix_mo_beta(i,j)
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enddo
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! Virtual
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do i = elec_alpha_num+1, mo_num
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fock_matrix_mo(i,j) = fock_matrix_mo_alpha(i,j)
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enddo
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enddo
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! Virtual
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do j = elec_alpha_num+1, mo_num
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! Core
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do i = 1, elec_beta_num
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fock_matrix_mo(i,j) = 0.5d0 * fock_matrix_mo_alpha(i,j) &
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+ 0.5d0 * fock_matrix_mo_beta(i,j)
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enddo
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! Open
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do i = elec_beta_num+1, elec_alpha_num
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fock_matrix_mo(i,j) = fock_matrix_mo_alpha(i,j)
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enddo
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! Virtual
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do i = elec_alpha_num+1, mo_num
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fock_matrix_mo(i,j) = 1.5d0 * fock_matrix_mo_alpha(i,j) &
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- 0.5d0 * fock_matrix_mo_beta(i,j)
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enddo
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enddo
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endif
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! Old
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! BEGIN_DOC
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! Fock matrix on the MO basis.
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! For open shells, the ROHF Fock Matrix is ::
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!
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! | F-K | F + K/2 | F |
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! | F-K | F + K/2 | F |
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! |---------------------------------|
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! |---------------------------------|
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! | F + K/2 | F | F - K/2 |
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! | F + K/2 | F | F - K/2 |
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@ -16,64 +100,64 @@
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!
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!
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! K = Fb - Fa
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! K = Fb - Fa
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!
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!
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END_DOC
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! END_DOC
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integer :: i,j,n
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!integer :: i,j,n
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if (elec_alpha_num == elec_beta_num) then
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!if (elec_alpha_num == elec_beta_num) then
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Fock_matrix_mo = Fock_matrix_mo_alpha
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! Fock_matrix_mo = Fock_matrix_mo_alpha
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else
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!else
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do j=1,elec_beta_num
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! do j=1,elec_beta_num
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! F-K
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! ! F-K
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do i=1,elec_beta_num !CC
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! do i=1,elec_beta_num !CC
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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- (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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! - (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! enddo
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! F+K/2
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! ! F+K/2
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do i=elec_beta_num+1,elec_alpha_num !CA
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! do i=elec_beta_num+1,elec_alpha_num !CA
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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! + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! enddo
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! F
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! ! F
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do i=elec_alpha_num+1, mo_num !CV
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! do i=elec_alpha_num+1, mo_num !CV
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
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! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
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enddo
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! enddo
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enddo
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! enddo
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do j=elec_beta_num+1,elec_alpha_num
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! do j=elec_beta_num+1,elec_alpha_num
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! F+K/2
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! ! F+K/2
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do i=1,elec_beta_num !AC
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! do i=1,elec_beta_num !AC
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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! + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! enddo
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! F
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! ! F
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do i=elec_beta_num+1,elec_alpha_num !AA
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! do i=elec_beta_num+1,elec_alpha_num !AA
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
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! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
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enddo
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! enddo
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! F-K/2
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! ! F-K/2
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do i=elec_alpha_num+1, mo_num !AV
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! do i=elec_alpha_num+1, mo_num !AV
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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! - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! enddo
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enddo
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! enddo
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do j=elec_alpha_num+1, mo_num
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! do j=elec_alpha_num+1, mo_num
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! F
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! ! F
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do i=1,elec_beta_num !VC
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! do i=1,elec_beta_num !VC
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
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! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
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enddo
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! enddo
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! F-K/2
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! ! F-K/2
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do i=elec_beta_num+1,elec_alpha_num !VA
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! do i=elec_beta_num+1,elec_alpha_num !VA
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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! - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! enddo
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! F+K
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! ! F+K
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do i=elec_alpha_num+1,mo_num !VV
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! do i=elec_alpha_num+1,mo_num !VV
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
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! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
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+ (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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! + (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! enddo
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enddo
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! enddo
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endif
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!endif
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do i = 1, mo_num
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do i = 1, mo_num
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Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
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Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
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@ -115,8 +199,6 @@
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_num,mo_num) ]
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BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_num,mo_num) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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