casscf works with full integral transformation

devel/casscf/EZFIO.cfg

@@ -29,3 +29,9 @@ doc: Energy shift on the virtual MOs to improve SCF convergence
 interface: ezfio,provider,ocaml
 default: 0.005
 
+
+[fast_2rdm]
+type: logical
+doc: If true, the two-rdm are computed with a fast algo
+interface: ezfio,provider,ocaml
+default: True 

devel/casscf/TODO

@@ -0,0 +1 @@
+it recomputes the gradients and hessian also with only one determinant, useless and confusing 

devel/casscf/casscf.irp.f

@@ -4,10 +4,10 @@ program casscf
 ! TODO : Put the documentation of the program here
   END_DOC
   call reorder_orbitals_for_casscf
-  no_vvvv_integrals = .True.
+!  no_vvvv_integrals = .True.
-  touch no_vvvv_integrals
+!  touch no_vvvv_integrals
   pt2_max = 0.02
-  SOFT_TOUCH no_vvvv_integrals pt2_max
+  SOFT_TOUCH pt2_max
   call run_stochastic_cipsi
   call run
 end

devel/casscf/densities.irp.f

@@ -47,17 +47,21 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
   endif
 
   P0tuvx= 0.d0
-  do istate=1,N_states
+  if(fast_2rdm)then
-   do x = 1, n_act_orb
+   do istate=1,N_states
-    do v = 1, n_act_orb
+    do x = 1, n_act_orb
-     do u = 1, n_act_orb
+     do v = 1, n_act_orb
-      do t = 1, n_act_orb
+      do u = 1, n_act_orb
-       !      1 1 2 2                                     1 2 1 2
+       do t = 1, n_act_orb
-       P0tuvx(t,u,v,x) = state_av_act_2_rdm_spin_trace_mo(t,v,u,x)
+        !      1 1 2 2                                     1 2 1 2
+        P0tuvx(t,u,v,x) = state_av_act_2_rdm_spin_trace_mo(t,v,u,x)
+       enddo
       enddo 
      enddo
     enddo
    enddo
-  enddo
+  else
+   P0tuvx = P0tuvx_peter
+  endif
 
 END_PROVIDER

devel/casscf/densities_peter.irp.f

@@ -0,0 +1,150 @@
+use bitmasks
+
+BEGIN_PROVIDER [real*8, P0tuvx_peter, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
+   BEGIN_DOC
+   ! the second-order density matrix in the basis of the starting MOs
+   ! matrices are state averaged
+   !
+   ! we use the spin-free generators of mono-excitations
+   ! E_pq destroys q and creates p
+   ! D_pq   =     <0|E_pq|0> = D_qp
+   ! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
+   !
+   END_DOC
+   implicit none
+   integer                        :: t,u,v,x,mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
+   integer                        :: ierr
+   real*8                         :: phase1,phase11,phase12,phase2,phase21,phase22
+   integer                        :: nu1,nu2,nu11,nu12,nu21,nu22
+   integer                        :: ierr1,ierr2,ierr11,ierr12,ierr21,ierr22
+   real*8                         :: cI_mu(N_states),term
+   integer(bit_kind), dimension(N_int,2) :: det_mu, det_mu_ex
+   integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12
+   integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
+   
+  if (bavard) then
+    write(6,*) ' providing density matrix P0'
+  endif
+
+   P0tuvx_peter = 0.d0
+   
+   ! first loop: we apply E_tu, once for D_tu, once for -P_tvvu
+   do mu=1,n_det
+     call det_extract(det_mu,mu,N_int)
+     do istate=1,n_states
+       cI_mu(istate)=psi_coef(mu,istate)
+     end do
+     do t=1,n_act_orb
+       ipart=list_act(t)
+       do u=1,n_act_orb
+         ihole=list_act(u)
+         ! apply E_tu
+         call det_copy(det_mu,det_mu_ex1,N_int)
+         call det_copy(det_mu,det_mu_ex2,N_int)
+         call do_spinfree_mono_excitation(det_mu,det_mu_ex1          &
+             ,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
+         ! det_mu_ex1 is in the list
+         if (nu1.ne.-1) then
+           do istate=1,n_states
+             term=cI_mu(istate)*psi_coef(nu1,istate)*phase1
+             ! and we fill P0_tvvu
+             do v=1,n_act_orb
+               P0tuvx_peter(t,v,v,u)-=term
+             end do
+           end do
+         end if
+         ! det_mu_ex2 is in the list
+         if (nu2.ne.-1) then
+           do istate=1,n_states
+             term=cI_mu(istate)*psi_coef(nu2,istate)*phase2
+             do v=1,n_act_orb
+               P0tuvx_peter(t,v,v,u)-=term
+             end do
+           end do
+         end if
+       end do
+     end do
+   end do
+   ! now we do the double excitation E_tu E_vx |0>
+   do mu=1,n_det
+     call det_extract(det_mu,mu,N_int)
+     do istate=1,n_states
+       cI_mu(istate)=psi_coef(mu,istate)
+     end do
+     do v=1,n_act_orb
+       ipart=list_act(v)
+       do x=1,n_act_orb
+         ihole=list_act(x)
+         ! apply E_vx
+         call det_copy(det_mu,det_mu_ex1,N_int)
+         call det_copy(det_mu,det_mu_ex2,N_int)
+         call do_spinfree_mono_excitation(det_mu,det_mu_ex1          &
+             ,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
+         ! we apply E_tu to the first resultant determinant, thus E_tu E_vx |0>
+         if (ierr1.eq.1) then
+           do t=1,n_act_orb
+             jpart=list_act(t)
+             do u=1,n_act_orb
+               jhole=list_act(u)
+               call det_copy(det_mu_ex1,det_mu_ex11,N_int)
+               call det_copy(det_mu_ex1,det_mu_ex12,N_int)
+               call do_spinfree_mono_excitation(det_mu_ex1,det_mu_ex11&
+                   ,det_mu_ex12,nu11,nu12,jhole,jpart,phase11,phase12,ierr11,ierr12)
+               if (nu11.ne.-1) then
+                 do istate=1,n_states
+                   P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu11,istate)&
+                       *phase11*phase1
+                 end do
+               end if
+               if (nu12.ne.-1) then
+                 do istate=1,n_states
+                   P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu12,istate)&
+                       *phase12*phase1
+                 end do
+               end if
+             end do
+           end do
+         end if
+         
+         ! we apply E_tu to the second resultant determinant
+         if (ierr2.eq.1) then
+           do t=1,n_act_orb
+             jpart=list_act(t)
+             do u=1,n_act_orb
+               jhole=list_act(u)
+               call det_copy(det_mu_ex2,det_mu_ex21,N_int)
+               call det_copy(det_mu_ex2,det_mu_ex22,N_int)
+               call do_spinfree_mono_excitation(det_mu_ex2,det_mu_ex21&
+                   ,det_mu_ex22,nu21,nu22,jhole,jpart,phase21,phase22,ierr21,ierr22)
+               if (nu21.ne.-1) then
+                 do istate=1,n_states
+                   P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu21,istate)&
+                       *phase21*phase2
+                 end do
+               end if
+               if (nu22.ne.-1) then
+                 do istate=1,n_states
+                   P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu22,istate)&
+                       *phase22*phase2
+                 end do
+               end if
+             end do
+           end do
+         end if
+         
+       end do
+     end do
+   end do
+   
+   ! we average by just dividing by the number of states
+   do x=1,n_act_orb
+     do v=1,n_act_orb
+       do u=1,n_act_orb
+         do t=1,n_act_orb
+           P0tuvx_peter(t,u,v,x)*=0.5D0/dble(N_states)
+         end do
+       end do
+     end do
+   end do
+   
+END_PROVIDER