added some mcscf fock printing

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 

src/casscf_cipsi/casscf.irp.f

@@ -121,24 +121,22 @@ subroutine run
 
   enddo
      integer :: i
-!    print*,'Converged CASSCF '
+    print*,'Converged CASSCF '
-!    print*,'--------------------------'
+    print*,'--------------------------'
-!    write(6,*) ' occupation numbers of orbitals '
+    write(6,*) ' occupation numbers of orbitals '
-!    do i=1,mo_num
+    do i=1,mo_num
-!      write(6,*) i,occnum(i)
+      write(6,*) i,occnum(i)
-!    end do
+    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
+  do i = 1, mo_num
-   write(34,*)mcscf_fock_alpha(i,1:ao_num)
+   write(*,*)i,mcscf_fock_diag_mo(i)
+!   write(*,*)mcscf_fock_alpha_mo(i,i)
   enddo
 
 

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_alpha_ao, (ao_num, ao_num)] 
-&BEGIN_PROVIDER [ double precision, mcscf_fock_beta, (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_beta_ao = fock_matrix_ao_beta
- mcscf_fock_alpha = fock_matrix_ao_alpha
+ 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