196 lines
5.7 KiB
Fortran
196 lines
5.7 KiB
Fortran
BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
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BEGIN_DOC
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! the inactive Fock matrix, in molecular orbitals
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END_DOC
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implicit none
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integer :: p,q,k,kk,t,tt,u,uu
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do q=1,mo_num
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do p=1,mo_num
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Fipq(p,q)=one_ints_no(p,q)
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end do
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end do
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! the inactive Fock matrix
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do k=1,n_core_inact_orb
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kk=list_core_inact(k)
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do q=1,mo_num
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do p=1,mo_num
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Fipq(p,q)+=2.D0*bielec_pqxx_no(p,q,k,k) -bielec_pxxq_no(p,k,k,q)
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end do
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end do
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end do
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if (bavard) then
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integer :: i
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write(6,*)
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write(6,*) ' the diagonal of the inactive effective Fock matrix '
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write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num)
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write(6,*)
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end if
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END_PROVIDER
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BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ]
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BEGIN_DOC
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! the active active Fock matrix, in molecular orbitals
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! we create them in MOs, quite expensive
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!
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! for an implementation in AOs we need first the natural orbitals
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! for forming an active density matrix in AOs
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!
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END_DOC
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implicit none
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integer :: p,q,k,kk,t,tt,u,uu
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Fapq = 0.d0
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! the active Fock matrix, D0tu is diagonal
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do t=1,n_act_orb
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tt=list_act(t)
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do q=1,mo_num
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do p=1,mo_num
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Fapq(p,q)+=occnum(tt) &
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*(bielec_pqxx_no(p,q,tt,tt)-0.5D0*bielec_pxxq_no(p,tt,tt,q))
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end do
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end do
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end do
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if (bavard) then
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integer :: i
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write(6,*)
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write(6,*) ' the effective Fock matrix over MOs'
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write(6,*)
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write(6,*)
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write(6,*) ' the diagonal of the inactive effective Fock matrix '
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write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num)
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write(6,*)
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write(6,*)
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write(6,*) ' the diagonal of the active Fock matrix '
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write(6,'(5(i3,F12.5))') (i,Fapq(i,i),i=1,mo_num)
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write(6,*)
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end if
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mcscf_fock_alpha_ao, (ao_num, ao_num)]
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&BEGIN_PROVIDER [ double precision, mcscf_fock_beta_ao, (ao_num, ao_num)]
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implicit none
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BEGIN_DOC
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! mcscf_fock_alpha_ao are set to usual Fock like operator but computed with the MCSCF densities on the AO basis
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END_DOC
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SCF_density_matrix_ao_alpha = D0tu_alpha_ao
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SCF_density_matrix_ao_beta = D0tu_beta_ao
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soft_touch SCF_density_matrix_ao_alpha SCF_density_matrix_ao_beta
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mcscf_fock_beta_ao = fock_matrix_ao_beta
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mcscf_fock_alpha_ao = fock_matrix_ao_alpha
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mcscf_fock_alpha_mo, (mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, mcscf_fock_beta_mo, (mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! Mo_mcscf_fock_alpha are set to usual Fock like operator but computed with the MCSCF densities on the MO basis
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END_DOC
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call ao_to_mo(mcscf_fock_alpha_ao,ao_num,mcscf_fock_alpha_mo,mo_num)
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call ao_to_mo(mcscf_fock_beta_ao,ao_num,mcscf_fock_beta_mo,mo_num)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mcscf_fock_mo, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ double precision, mcscf_fock_diag_mo, (mo_num)]
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implicit none
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BEGIN_DOC
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! MCSF 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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! | 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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mcscf_fock_mo = mcscf_fock_alpha_mo
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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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mcscf_fock_mo(i,j) = - 0.5d0 * mcscf_fock_alpha_mo(i,j) &
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+ 1.5d0 * mcscf_fock_beta_mo(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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mcscf_fock_mo(i,j) = mcscf_fock_beta_mo(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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mcscf_fock_mo(i,j) = 0.5d0 * mcscf_fock_alpha_mo(i,j) &
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+ 0.5d0 * mcscf_fock_beta_mo(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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mcscf_fock_mo(i,j) = mcscf_fock_beta_mo(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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mcscf_fock_mo(i,j) = 0.5d0 * mcscf_fock_alpha_mo(i,j) &
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+ 0.5d0 * mcscf_fock_beta_mo(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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mcscf_fock_mo(i,j) = mcscf_fock_alpha_mo(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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mcscf_fock_mo(i,j) = 0.5d0 * mcscf_fock_alpha_mo(i,j) &
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+ 0.5d0 * mcscf_fock_beta_mo(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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mcscf_fock_mo(i,j) = mcscf_fock_alpha_mo(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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mcscf_fock_mo(i,j) = 1.5d0 * mcscf_fock_alpha_mo(i,j) &
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- 0.5d0 * mcscf_fock_beta_mo(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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mcscf_fock_diag_mo(i) = mcscf_fock_mo(i,i)
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enddo
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END_PROVIDER
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