MRCC(Var) converges

plugins/MRCC/davidson.irp.f

@@ -389,16 +389,17 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
   Vt = 0.d0
   !$OMP DO SCHEDULE(guided)
   do i=1,n
-    idx(0) = i
+!   idx(0) = i
-    call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
+!   call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
-    do jj=1,idx(0)
+!   do jj=1,idx(0)
-      j = idx(jj)
+!     j = idx(jj)
-      if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
+!     if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
+    do j = 1, i-1
         call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
         hij = hij + delta_ij(j,i,istate)
         vt (i) = vt (i) + hij*u_0(j)
         vt (j) = vt (j) + hij*u_0(i)
-      endif
+!     endif
     enddo
   enddo
   !$OMP END DO

plugins/MRCC/mrcc_utils.irp.f

@@ -2,76 +2,26 @@
 &BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ] 
  implicit none
  BEGIN_DOC
- ! cm/<Psi_0|H|D_m>
+ ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
  END_DOC
  integer :: i,k
  double precision :: ihpsi(N_states), hii
-!integer :: icount 
-!integer :: icount_manu
-!integer :: icount_gregoire
 
-!icount = 0
-!icount_manu = 0
-!icount_gregoire = 0
- 
-
-   k = 1
-   print*,'psi_cas_energy_diagonalized = ', psi_cas_energy_diagonalized(k) + nuclear_repulsion
 do i=1,N_det_non_cas
-   ! Questions : psi_cas_coef normalized or not ?
    call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, &
      size(psi_cas_coef,1), n_states, ihpsi)
    call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii)
    do k=1,N_states
 
-   lambda_pert(k,i) = 0.d0
-   lambda_mrcc(k,i) = 0.d0
    lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
    lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
-   lambda_mrcc(k,i) = lambda_pert(k,i)
+    if (dabs(ihpsi(k)).le.1.d-3) then
-   cycle
+      lambda_mrcc(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
-   if (dabs(psi_non_cas_coef(i,k)).le.1.d-6) then
+      icount_manu = icount_manu+1
-     cycle
+      cycle
-   else
-     lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
-     lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
-     lambda_mrcc(k,i) = lambda_pert(k,i)
-     cycle
-!    icount = icount+1
-     if (dabs(ihpsi(k)).le.1.d-6) then
-       lambda_pert(k,i) = 0.d0
-       lambda_mrcc(k,i) = 0.d0
-!      icount_manu = icount_manu+1
-       cycle
-     else
-        if ((lambda_mrcc(k,i)*lambda_pert(k,i))<0.d0)then
-          lambda_mrcc(k,i) = lambda_pert(k,i)
-        else if ((lambda_mrcc(k,i)/lambda_pert(k,i))>1.2d0) then
-          lambda_mrcc(k,i) = lambda_pert(k,i)
-!         icount_gregoire = icount_gregoire + 1
-        else
-          if ((lambda_mrcc(k,i)/lambda_pert(k,i))<0.1d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>=0d0) then
-          lambda_mrcc(k,i) = lambda_mrcc(k,i)*((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1d0)/2.d0) &
-                             + lambda_pert(k,i)*(1.d0-((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1.d0)/2.d0))
-          elseif ((lambda_mrcc(k,i)/lambda_pert(k,i))<=1.2d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>1.0d0) then
-          lambda_mrcc(k,i) = lambda_mrcc(k,i)*(1.d0-(cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/0.2d0+3.141592653589793d0)+1.d0)/2d0) &
-                             + lambda_pert(k,i)*((cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/0.2d0+3.141592653589793d0)+1.d0)/2.d0)
-!           icount_gregoire = icount_gregoire + 1
-          endif
-        endif
-      endif
     endif
    enddo
  enddo
-!print *, 'icount, icount_manu, icount_gregoire'
-!print *, icount, icount_manu, icount_gregoire
-
-
-!do i=1,N_det_non_cas
-! write(33,*) float(lambda_mrcc(1,i)), float(lambda_pert(1,i))
-!enddo
-!write(33,*) ''
-!write(33,*) ''
 
 END_PROVIDER
 
@@ -124,13 +74,6 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
   enddo
  enddo
 
-!integer :: i_I
-!do i_I = 1, N_det_cas
-! print*,''
-! print*,'i_I = ',i_I
-! print*,'psi_coef_cas = ',psi_coef(idx_cas(i_I), 1)
-! print*,'delta_ij ',delta_ij(idx_cas(i_I),idx_cas(i_I),1)
-!enddo
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]