Official Lambda_MRCC

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -3,50 +3,43 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
   BEGIN_DOC
   ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
   END_DOC
-  integer                        :: i,k
+  integer :: i,k
   double precision               :: ihpsi_current(N_states)
-  integer                        :: i_pert_count
-  
+  integer :: i_pert_count
+  double precision :: hii, lambda_pert
+
   i_pert_count = 0
   lambda_mrcc = 0.d0
-  
-  do i=1,N_det_non_ref
-    call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
-        size(psi_ref_coef,1), N_states,ihpsi_current)
-    do k=1,N_states
-      if (ihpsi_current(k) == 0.d0) then
-        ihpsi_current(k) = 1.d-32
-      endif
-      lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
-      if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-6 ) then
-        i_pert_count += 1
-        lambda_mrcc(k,i) = 0.d0
-      endif
-!      double precision, parameter    :: x = 2.d0
-!      if (lambda_mrcc(k,i) > x) then
-!        lambda_mrcc(k,i) = x
-!      else if (lambda_mrcc(k,i) < -x) then
-!        lambda_mrcc(k,i) = -x
-!      endif
+
+    do i=1,N_det_non_ref
+      call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
+          size(psi_ref_coef,1), N_states,ihpsi_current)
+      call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
+      do k=1,N_states
+        if (ihpsi_current(k) == 0.d0) then
+          ihpsi_current(k) = 1.d-32
+        endif
+        lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) )
+        lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
+        if (lambda_pert / lambda_mrcc(k,i)  < 0.5d0 ) then
+          i_pert_count += 1
+          lambda_mrcc(k,i) = 0.d0
+        endif
+      enddo
     enddo
-  enddo
- 
+  
   print*,'N_det_non_ref = ',N_det_non_ref
-  print*,'Number of ignored determinants = ',i_pert_count
+  print*,'Number of ignored determinants = ',i_pert_count  
   print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
-  print*,'lambda min/max = ',maxval(dabs(lambda_mrcc)), minval(dabs(lambda_mrcc))
+  print*,'lambda max = ',maxval(dabs(lambda_mrcc))
 
 END_PROVIDER
 
 
-!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]
-!implicit none
-!BEGIN_DOC
-!! Dressing matrix in SD basis
-!END_DOC
-!delta_ij_non_ref = 0.d0
-!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
-!END_PROVIDER
+
+
+
+
 
 BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
  implicit none

plugins/Psiref_CAS/psi_ref.irp.f

@@ -23,6 +23,7 @@ use bitmasks
       psi_ref_coef(i,k) = psi_cas_coef(i,k)
     enddo
   enddo
+  call normalize(psi_ref_coef, N_det_ref)
 
 END_PROVIDER