Updated lambda MRCC

config/ifort.cfg

@@ -31,7 +31,7 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
-FCFLAGS  : -xHost -O2 -ip -ftz -g 
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g 
 
 # Profiling flags
 #################

plugins/Full_CI/H_apply.irp.f

@@ -2,20 +2,20 @@ use bitmasks
 BEGIN_SHELL [ /usr/bin/env python ]
 from generate_h_apply import *
 
-s = H_apply_zmq("FCI")
+s = H_apply("FCI")
 s.set_selection_pt2("epstein_nesbet_2x2")
-s.unset_openmp()
+#s.unset_openmp()
 print s
 
 s = H_apply_zmq("FCI_PT2")
 s.set_perturbation("epstein_nesbet_2x2")
-s.unset_openmp()
+#s.unset_openmp()
 print s
 
-s = H_apply_zmq("FCI_no_skip")
+s = H_apply("FCI_no_skip")
 s.set_selection_pt2("epstein_nesbet_2x2")
 s.unset_skip()
-s.unset_openmp()
+#s.unset_openmp()
 print s
 
 s = H_apply("FCI_mono")

plugins/MRCC_CASSD/EZFIO.cfg

@@ -2,3 +2,16 @@
 type: double precision
 doc: Calculated energy
 interface: ezfio
+
+[thresh_mrcc]
+type: Threshold
+doc: Threshold on the convergence of the MRCC energy
+interface: ezfio,provider,ocaml
+default: 1.e-7
+
+[n_it_mrcc_max]
+type: Strictly_positive_int
+doc: Maximum number of MRCC iterations
+interface: ezfio,provider,ocaml
+default: 20
+

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -1,102 +1,35 @@
- BEGIN_PROVIDER [integer, pert_determinants, (N_states, psi_det_size) ]
+BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
- END_PROVIDER 
-
-
- BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
-&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ] 
  implicit none
  BEGIN_DOC
  ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
  END_DOC
- integer :: i,k,j
+ integer :: i,k
- double precision               :: ihpsi(N_states), hii,delta_e_eff,ihpsi_current(N_states),hij
+ double precision               :: ihpsi(N_states),ihpsi_current(N_states)
- integer :: i_ok,i_pert,i_pert_count
+ integer :: i_pert_count
- i_ok = 0
-
- double precision :: phase_restart(N_states),tmp
- do k = 1, N_states
-  phase_restart(k) = dsign(1.d0,psi_ref_coef_restart(1,k)/psi_ref_coef(1,k))
- enddo
- i_pert_count = 0
  
- do i=1,N_det_non_ref
+ i_pert_count = 0
-   call i_h_psi(psi_non_ref(1,1,i), psi_ref_restart, psi_ref_coef_restart, N_int, N_det_ref,&
+ lambda_mrcc = 0.d0
-       size(psi_ref_coef_restart,1), n_states, ihpsi)
+ 
-   call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
+  do i=1,N_det_non_ref
-! TODO --- Test perturbatif  ------
+    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
+    do k=1,N_states
-     lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
+      if (ihpsi_current(k) == 0.d0) then
-     ! TODO : i_h_psi peut sortir de la boucle?
+        ihpsi_current(k) = 1.d-32
-     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)
+      endif
-     if (ihpsi_current(k) == 0.d0) then
+      if(dabs(ihpsi_current(k) * psi_non_ref_coef(i,k)) < 1d-5) then
-       ihpsi_current(k) = 1.d-32
+        i_pert_count +=1
-     endif
+      else
-     tmp = psi_non_ref_coef(i,k)/ihpsi_current(k)
+        lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
-     i_pert = 0
+      endif
-     ! Perturbation only if 1st order < 0.5 x second order
+    enddo
-     if((ihpsi(k) * lambda_pert(k,i)) < 0.5d0 * psi_non_ref_coef_restart(i,k)  )then
-       i_pert = 1
-     else
-       do j = 1, N_det_ref
-         call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
-         ! Perturbation diverges when hij*tmp > 0.5
-         if(dabs(hij * tmp).ge.0.5d0)then
-           i_pert_count +=1
-           i_pert = 1
-           exit
-         endif
-       enddo
-     endif
-     if( i_pert == 1)then
-       pert_determinants(k,i) = i_pert
-     endif
-     if(pert_determinants(k,i) == 1)then
-       i_ok +=1
-       lambda_mrcc(k,i) = lambda_pert(k,i)
-     else
-       lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
-     endif
-   enddo
-! TODO --- Fin test perturbatif ------
  enddo
-!if(oscillations)then
-! print*,'AVERAGING the lambda_mrcc with those of the previous iterations'
-! do i = 1, N_det_non_ref
-!  do k = 1, N_states
 
-!   double precision :: tmp
-!   tmp = lambda_mrcc(k,i)
-!   lambda_mrcc(k,i) += lambda_mrcc_tmp(k,i)
-!   lambda_mrcc(k,i) = lambda_mrcc(k,i) * 0.5d0
-!   if(dabs(tmp - lambda_mrcc(k,i)).ge.1.d-9)then
-!   print*,''
-!   print*,'i = ',i
-!   print*,'psi_non_ref_coef(i,k) = ',psi_non_ref_coef(i,k)
-!   print*,'lambda_mrcc(k,i)     = ',lambda_mrcc(k,i)
-!   print*,'                 tmp = ',tmp
-!   endif
-!  enddo
-! enddo
-!endif
  print*,'N_det_non_ref = ',N_det_non_ref
- print*,'Number of Perturbatively treated determinants = ',i_ok
+ print*,'Number of ignored determinants = ',i_pert_count
- print*,'i_pert_count = ',i_pert_count
  print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
-
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ double precision, lambda_mrcc_tmp, (N_states,psi_det_size) ]
- implicit none
- lambda_mrcc_tmp = 0.d0
-END_PROVIDER 
-
-BEGIN_PROVIDER [ logical, oscillations ]
- implicit none
- oscillations = .False.
-END_PROVIDER 
-
-
 
 
 !BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]