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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 01:03:25 +02:00

added some mcscf fock printing

This commit is contained in:
eginer 2023-10-06 14:50:17 +02:00
parent 2b62bfc999
commit 1739ec4f4a
3 changed files with 121 additions and 17 deletions

View File

@ -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

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@ -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

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@ -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