diff --git a/src/casscf_cipsi/README.rst b/src/casscf_cipsi/README.rst index fb60f13f..155d90da 100644 --- a/src/casscf_cipsi/README.rst +++ b/src/casscf_cipsi/README.rst @@ -39,3 +39,5 @@ b) Large active space : Exploit the selected CI in the active space Let us start from the small active space calculation orbitals and add another shell of + +TODO : print FOCK MCSCF NEW in the MO BASIS AT THE END OF THE CASSCF diff --git a/src/casscf_cipsi/casscf.irp.f b/src/casscf_cipsi/casscf.irp.f index 68e5c4fb..06a2bc52 100644 --- a/src/casscf_cipsi/casscf.irp.f +++ b/src/casscf_cipsi/casscf.irp.f @@ -121,24 +121,22 @@ subroutine run enddo integer :: i -! print*,'Converged CASSCF ' -! print*,'--------------------------' -! write(6,*) ' occupation numbers of orbitals ' -! do i=1,mo_num -! write(6,*) i,occnum(i) -! end do + print*,'Converged CASSCF ' + print*,'--------------------------' + write(6,*) ' occupation numbers of orbitals ' + do i=1,mo_num + write(6,*) i,occnum(i) + end do + print*,'--------------' ! ! write(6,*) ! write(6,*) ' the diagonal of the inactive effective Fock matrix ' ! write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num) ! write(6,*) - print*,'Fock ROHF ' - do i = 1, ao_num - write(33,*)fock_matrix_ao_alpha(i,1:ao_num) - enddo print*,'Fock MCSCF' - do i = 1, ao_num - write(34,*)mcscf_fock_alpha(i,1:ao_num) + do i = 1, mo_num + write(*,*)i,mcscf_fock_diag_mo(i) +! write(*,*)mcscf_fock_alpha_mo(i,i) enddo diff --git a/src/casscf_cipsi/mcscf_fock.irp.f b/src/casscf_cipsi/mcscf_fock.irp.f index 519dfff7..0f4b7a99 100644 --- a/src/casscf_cipsi/mcscf_fock.irp.f +++ b/src/casscf_cipsi/mcscf_fock.irp.f @@ -77,15 +77,119 @@ BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ] END_PROVIDER - BEGIN_PROVIDER [ double precision, mcscf_fock_alpha, (ao_num, ao_num)] -&BEGIN_PROVIDER [ double precision, mcscf_fock_beta, (ao_num, ao_num)] + BEGIN_PROVIDER [ double precision, mcscf_fock_alpha_ao, (ao_num, ao_num)] +&BEGIN_PROVIDER [ double precision, mcscf_fock_beta_ao, (ao_num, ao_num)] implicit none BEGIN_DOC - ! mcscf_fock_alpha are set to usual Fock like operator but computed with the MCSCF densities + ! mcscf_fock_alpha_ao are set to usual Fock like operator but computed with the MCSCF densities on the AO basis END_DOC SCF_density_matrix_ao_alpha = D0tu_alpha_ao SCF_density_matrix_ao_beta = D0tu_beta_ao soft_touch SCF_density_matrix_ao_alpha SCF_density_matrix_ao_beta - mcscf_fock_beta = fock_matrix_ao_beta - mcscf_fock_alpha = fock_matrix_ao_alpha + mcscf_fock_beta_ao = fock_matrix_ao_beta + mcscf_fock_alpha_ao = fock_matrix_ao_alpha +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, mcscf_fock_alpha_mo, (mo_num, mo_num)] +&BEGIN_PROVIDER [ double precision, mcscf_fock_beta_mo, (mo_num, mo_num)] + implicit none + BEGIN_DOC + ! Mo_mcscf_fock_alpha are set to usual Fock like operator but computed with the MCSCF densities on the MO basis + END_DOC + + call ao_to_mo(mcscf_fock_alpha_ao,ao_num,mcscf_fock_alpha_mo,mo_num) + call ao_to_mo(mcscf_fock_beta_ao,ao_num,mcscf_fock_beta_mo,mo_num) + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, mcscf_fock_mo, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ double precision, mcscf_fock_diag_mo, (mo_num)] + implicit none + BEGIN_DOC + ! MCSF Fock matrix on the MO basis. + ! 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 + ! Rvv = 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 + mcscf_fock_mo = mcscf_fock_alpha_mo + else + ! Core + do j = 1, elec_beta_num + ! Core + do i = 1, elec_beta_num + mcscf_fock_mo(i,j) = - 0.5d0 * mcscf_fock_alpha_mo(i,j) & + + 1.5d0 * mcscf_fock_beta_mo(i,j) + enddo + ! Open + do i = elec_beta_num+1, elec_alpha_num + mcscf_fock_mo(i,j) = mcscf_fock_beta_mo(i,j) + enddo + ! Virtual + do i = elec_alpha_num+1, mo_num + mcscf_fock_mo(i,j) = 0.5d0 * mcscf_fock_alpha_mo(i,j) & + + 0.5d0 * mcscf_fock_beta_mo(i,j) + enddo + enddo + ! Open + do j = elec_beta_num+1, elec_alpha_num + ! Core + do i = 1, elec_beta_num + mcscf_fock_mo(i,j) = mcscf_fock_beta_mo(i,j) + enddo + ! Open + do i = elec_beta_num+1, elec_alpha_num + mcscf_fock_mo(i,j) = 0.5d0 * mcscf_fock_alpha_mo(i,j) & + + 0.5d0 * mcscf_fock_beta_mo(i,j) + enddo + ! Virtual + do i = elec_alpha_num+1, mo_num + mcscf_fock_mo(i,j) = mcscf_fock_alpha_mo(i,j) + enddo + enddo + ! Virtual + do j = elec_alpha_num+1, mo_num + ! Core + do i = 1, elec_beta_num + mcscf_fock_mo(i,j) = 0.5d0 * mcscf_fock_alpha_mo(i,j) & + + 0.5d0 * mcscf_fock_beta_mo(i,j) + enddo + ! Open + do i = elec_beta_num+1, elec_alpha_num + mcscf_fock_mo(i,j) = mcscf_fock_alpha_mo(i,j) + enddo + ! Virtual + do i = elec_alpha_num+1, mo_num + mcscf_fock_mo(i,j) = 1.5d0 * mcscf_fock_alpha_mo(i,j) & + - 0.5d0 * mcscf_fock_beta_mo(i,j) + enddo + enddo + endif + + do i = 1, mo_num + mcscf_fock_diag_mo(i) = mcscf_fock_mo(i,i) + enddo END_PROVIDER