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149 lines
5.2 KiB
Fortran
149 lines
5.2 KiB
Fortran
BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_complex, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo_complex, (mo_num)]
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implicit none
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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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! |---------------------------------|
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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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!
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! F = 1/2 (Fa + Fb)
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!
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! K = Fb - Fa
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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_complex = Fock_matrix_mo_alpha_complex
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else
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do j=1,elec_beta_num
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! F-K
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do i=1,elec_beta_num !CC
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Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
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- (Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
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enddo
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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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Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
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+ 0.5d0*(Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
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enddo
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! F
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do i=elec_alpha_num+1, mo_num !CV
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Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))
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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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! F+K/2
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do i=1,elec_beta_num !AC
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Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
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+ 0.5d0*(Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
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enddo
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! F
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do i=elec_beta_num+1,elec_alpha_num !AA
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Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))
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enddo
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! F-K/2
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do i=elec_alpha_num+1, mo_num !AV
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Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
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- 0.5d0*(Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
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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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! F
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do i=1,elec_beta_num !VC
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Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))
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enddo
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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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Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
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- 0.5d0*(Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
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enddo
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! F+K
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do i=elec_alpha_num+1,mo_num !VV
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Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j)) &
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+ (Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
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enddo
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enddo
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endif
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do i = 1, mo_num
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Fock_matrix_diag_mo_complex(i) = dble(Fock_matrix_mo_complex(i,i))
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if (dabs(dimag(Fock_matrix_mo_complex(i,i))) .gt. 1.0d-12) then
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!stop 'diagonal elements of Fock matrix should be real'
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print *, 'diagonal elements of Fock matrix should be real',i,Fock_matrix_mo_complex(i,i)
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stop -1
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endif
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enddo
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if(frozen_orb_scf)then
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integer :: iorb,jorb
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do i = 1, n_core_orb
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iorb = list_core(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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Fock_matrix_mo_complex(iorb,jorb) = (0.d0,0.d0)
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Fock_matrix_mo_complex(jorb,iorb) = (0.d0,0.d0)
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_alpha_complex, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis
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END_DOC
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call ao_to_mo_complex(Fock_matrix_ao_alpha_complex,size(Fock_matrix_ao_alpha_complex,1), &
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Fock_matrix_mo_alpha_complex,size(Fock_matrix_mo_alpha_complex,1))
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_beta_complex, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis
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END_DOC
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call ao_to_mo_complex(Fock_matrix_ao_beta_complex,size(Fock_matrix_ao_beta_complex,1), &
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Fock_matrix_mo_beta_complex,size(Fock_matrix_mo_beta_complex,1))
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, Fock_matrix_ao_complex, (ao_num, ao_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix in AO basis set
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END_DOC
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if(frozen_orb_scf)then
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call mo_to_ao_complex(Fock_matrix_mo_complex,size(Fock_matrix_mo_complex,1), &
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Fock_matrix_ao_complex,size(Fock_matrix_ao_complex,1))
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else
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if ( (elec_alpha_num == elec_beta_num).and. &
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(level_shift == 0.) ) &
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then
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integer :: i,j
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do j=1,ao_num
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do i=1,ao_num
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Fock_matrix_ao_complex(i,j) = Fock_matrix_ao_alpha_complex(i,j)
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enddo
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enddo
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else
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call mo_to_ao_complex(Fock_matrix_mo_complex,size(Fock_matrix_mo_complex,1), &
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Fock_matrix_ao_complex,size(Fock_matrix_ao_complex,1))
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endif
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endif
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END_PROVIDER
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