dirty - corrected mrcepa/mrcc final PT2

config/gfortran.cfg

@@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
 # 0 : Deactivate
 #
 [OPTION]
-MODE    : DEBUG        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 1          ; Enable cache_compile.py
 OPENMP  : 1          ; Append OpenMP flags
 

plugins/MRCC_Utils/H_apply.irp.f

@@ -31,5 +31,11 @@ s.set_perturbation("epstein_nesbet_2x2")
 s.unset_openmp()
 print s
 
+s = H_apply_zmq("mrcepa_PT2")
+s.energy = "psi_ref_energy_diagonalized"
+s.set_perturbation("epstein_nesbet_2x2")
+s.unset_openmp()
+print s
+
 END_SHELL
 

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -73,6 +73,7 @@ END_PROVIDER
 
  BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
 &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
+&BEGIN_PROVIDER [ integer, lambda_mrcc_pt3, (0:psi_det_size) ]
   implicit none
   BEGIN_DOC
   ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
@@ -81,7 +82,7 @@ END_PROVIDER
   double precision               :: ihpsi_current(N_states)
   integer                        :: i_pert_count
   double precision               :: hii, lambda_pert
-  integer                        :: N_lambda_mrcc_pt2
+  integer                        :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3
   integer                        :: histo(200), j
   histo = 0
   
@@ -92,7 +93,9 @@ END_PROVIDER
     i_pert_count = 0
     lambda_mrcc = 0.d0
     N_lambda_mrcc_pt2 = 0
+    N_lambda_mrcc_pt3 = 0
     lambda_mrcc_pt2(0) = 0
+    lambda_mrcc_pt3(0) = 0
 
     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,&
@@ -111,15 +114,21 @@ END_PROVIDER
             N_lambda_mrcc_pt2 += 1
             lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
           endif
+        else
+          if (lambda_mrcc_pt3(N_lambda_mrcc_pt3) /= i) then
+            N_lambda_mrcc_pt3 += 1
+            lambda_mrcc_pt3(N_lambda_mrcc_pt3) = i
+          endif
         endif
       enddo
     enddo
     lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
+    lambda_mrcc_pt3(0) = N_lambda_mrcc_pt3
   end if
   print*,'N_det_non_ref = ',N_det_non_ref
-  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 max = ',maxval(dabs(lambda_mrcc))
+  print*,'Number of ignored determinants = ',i_pert_count  
 
 END_PROVIDER
 

plugins/mrcepa0/mrcepa0_general.irp.f

@@ -64,8 +64,10 @@ subroutine run_pt2(N_st,energy)
   double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:) 
   integer, intent(in)          :: N_st 
   double precision, intent(in) :: energy(N_st) 
+  double precision :: pt3(N_st)
   allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) 
   pt2 = 0.d0 
+  pt3 = 0d0
   !if(lambda_mrcc_pt2(0)  == 0) return
   
   print*,'Last iteration only to compute the PT2' 
@@ -85,29 +87,91 @@ subroutine run_pt2(N_st,energy)
 !   enddo 
 !   SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed 
  
-  N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
+ 
-  do i=1,N_det_cas
+!  
-    do k=1,N_int
+!   N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
-      psi_det_generators(k,1,i) = psi_ref(k,1,i)
+!   do i=1,N_det_cas
-      psi_det_generators(k,2,i) = psi_ref(k,2,i)
+!     do k=1,N_int
-    enddo
+!       psi_det_generators(k,1,i) = psi_ref(k,1,i)
-    do k=1,N_st
+!       psi_det_generators(k,2,i) = psi_ref(k,2,i)
-      psi_coef_generators(i,k) = psi_ref_coef(i,k)
+!     enddo
-    enddo
+!     do k=1,N_st
-  enddo
+!       psi_coef_generators(i,k) = psi_ref_coef(i,k)
-  do i=N_det_cas+1,N_det_generators
+!     enddo
-    j = lambda_mrcc_pt2(i - N_det_cas)
+!   enddo
+!   do i=N_det_cas+1,N_det_generators
+!     j = lambda_mrcc_pt2(i - N_det_cas)
+!     do k=1,N_int
+!       psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
+!       psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+!     enddo
+!     do k=1,N_st
+!       psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+!     enddo
+!   enddo
+!   SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+ 
+  N_det_generators = lambda_mrcc_pt3(0) + N_det_ref
+  N_det_selectors = lambda_mrcc_pt3(0) + N_det_ref
+  
+  psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
+  psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
+  psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
+  psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
+  
+  do i=N_det_ref+1,N_det_generators
+    j = lambda_mrcc_pt3(i-N_det_ref)
     do k=1,N_int
       psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
       psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+      psi_selectors(k,1,i) = psi_non_ref(k,1,j)
+      psi_selectors(k,2,i) = psi_non_ref(k,2,j)
     enddo
     do k=1,N_st
       psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+      psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
     enddo
   enddo
-  SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
   
-  call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag,  N_st) 
+  SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+  SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized! psi_coef_energy_diagonalized
+  call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag,  N_st) 
+  
+  N_det_generators = N_det_non_ref + N_det_ref
+  N_det_selectors = N_det_non_ref + N_det_ref
+  
+  psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
+  psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
+  psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
+  psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
+  
+  do i=N_det_ref+1,N_det_generators
+    j = i-N_det_ref
+    do k=1,N_int
+      psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
+      psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+      psi_selectors(k,1,i) = psi_non_ref(k,1,j)
+      psi_selectors(k,2,i) = psi_non_ref(k,2,j)
+    enddo
+    do k=1,N_st
+      psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+      psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
+    enddo
+  enddo
+  
+  SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+  SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized! psi_coef_energy_diagonalized
+  call H_apply_mrcepa_PT2(pt3, norm_pert, H_pert_diag,  N_st) 
+ 
+
+!!!!!!!!!!!!!!!!
+
+  
+
+  print *, "2-3 :",pt2, pt3
+  print *, lambda_mrcc_pt3(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
+  pt2 = pt2 - pt3
+  
   print *,  'Final step' 
   print *,  'N_det    = ', N_det 
   print *,  'N_states = ', N_states