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working on complex HF
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src/scf_utils/diagonalize_fock_complex.irp.f
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53
src/scf_utils/diagonalize_fock_complex.irp.f
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@ -0,0 +1,53 @@
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BEGIN_PROVIDER [ complex*16, eigenvectors_Fock_matrix_mo_complex, (ao_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Eigenvectors of the Fock matrix in the |MO| basis obtained with level shift.
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END_DOC
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integer :: i,j
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integer :: n
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complex*16, allocatable :: F(:,:)
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double precision, allocatable :: diag(:)
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allocate( F(mo_num,mo_num) )
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allocate (diag(mo_num) )
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do j=1,mo_num
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do i=1,mo_num
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F(i,j) = Fock_matrix_mo_complex(i,j)
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enddo
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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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F(iorb,jorb) = (0.d0,0.d0)
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F(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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! Insert level shift here
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do i = elec_beta_num+1, elec_alpha_num
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F(i,i) += 0.5d0*level_shift
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enddo
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do i = elec_alpha_num+1, mo_num
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F(i,i) += level_shift
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enddo
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n = mo_num
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call lapack_diagd_diag_in_place_complex(diag,F,n,n)
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call zgemm('N','N',ao_num,mo_num,mo_num, (1.d0,0.d0), &
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mo_coef_complex, size(mo_coef_complex,1), F, size(F,1), &
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(0.d0,0.d0), eigenvectors_Fock_matrix_mo_complex, size(eigenvectors_Fock_matrix_mo_complex,1))
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deallocate(F, diag)
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END_PROVIDER
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@ -110,15 +110,6 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_num,mo_num) ]
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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 [ double precision, Fock_matrix_mo_beta, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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@ -133,16 +124,6 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_num,mo_num) ]
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endif
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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 [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
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implicit none
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BEGIN_DOC
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@ -169,34 +150,6 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
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endif
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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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BEGIN_PROVIDER [ double precision, SCF_energy ]
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implicit none
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BEGIN_DOC
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@ -205,13 +158,27 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
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SCF_energy = nuclear_repulsion
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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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SCF_energy += 0.5d0 * ( &
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(ao_one_e_integrals(i,j) + Fock_matrix_ao_alpha(i,j) ) * SCF_density_matrix_ao_alpha(i,j) +&
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(ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j) )
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if (is_periodic) then
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complex*16 :: scf_e_tmp
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scf_e_tmp = (0.d0,0.d0)
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do j=1,ao_num
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do i=1,ao_num
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scf_e_tmp += 0.5d0 * ( &
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(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_alpha_complex(i,j) ) * SCF_density_matrix_ao_alpha_complex(i,j) +&
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(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_beta_complex (i,j) ) * SCF_density_matrix_ao_beta_complex (i,j) )
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enddo
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enddo
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enddo
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!TODO: add check for imaginary part? (should be zero)
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SCF_energy = dble(scf_e_tmp)
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else
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do j=1,ao_num
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do i=1,ao_num
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SCF_energy += 0.5d0 * ( &
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(ao_one_e_integrals(i,j) + Fock_matrix_ao_alpha(i,j) ) * SCF_density_matrix_ao_alpha(i,j) +&
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(ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j) )
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enddo
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enddo
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endif
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SCF_energy += extra_e_contrib_density
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END_PROVIDER
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148
src/scf_utils/fock_matrix_complex.irp.f
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148
src/scf_utils/fock_matrix_complex.irp.f
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@ -0,0 +1,148 @@
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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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