Merge branch 'master' of github.com:scemama/quantum_package

plugins/MRCC_Utils/mrcc_dress.irp.f

@@ -271,7 +271,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
           !delta_ii_(i_state,i_I)  = 0.d0
           do l_sd=1,idx_alpha(0)
             k_sd = idx_alpha(l_sd)
-            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
+            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0 * dIa_hla(i_state,k_sd)
           enddo
         endif
       enddo

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -685,7 +685,7 @@ END_PROVIDER
         
 
   
-  do s = 1, N_states
+  do s=1, N_states
     
     A_val = 0d0
     A_ind = 0
@@ -698,7 +698,7 @@ END_PROVIDER
     
     !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)&
         !$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref)&
-        !$OMP shared(active, active_hh_idx, active_pp_idx, nactive)&
+        !$OMP shared(active, active_hh_idx, active_pp_idx, nactive)  &
         !$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh)
     allocate(lref(N_det_non_ref))
     !$OMP DO schedule(static,10)
@@ -901,11 +901,11 @@ END_PROVIDER
       endif
       resold = res
       
-      if(mod(k, 5) == 0) then
+      if(mod(k, 100) == 0) then
         print *, "res ", k, res
       end if
       
-      if(res < 1d-12) exit
+      if(res < 1d-9) exit
     end do
     
     
@@ -923,7 +923,119 @@ END_PROVIDER
     
     print *, k, "res : ", res, "norm : ", sqrt(norm)
         
-     !dIj_unique(:size(X), s) = X(:)
+!---------------
+! double precision               :: e_0, overlap
+! double precision, allocatable  :: u_0(:)
+! integer(bit_kind), allocatable :: keys_tmp(:,:,:)
+! allocate (u_0(N_det), keys_tmp(N_int,2,N_det) )
+! k=0
+! overlap = 0.d0
+! do i=1,N_det_ref
+!   k = k+1
+!   u_0(k) = psi_ref_coef(i,1)
+!   keys_tmp(:,:,k) = psi_ref(:,:,i)
+!   overlap += u_0(k)*psi_ref_coef(i,1)
+! enddo
+! norm = 0.d0
+! do i=1,N_det_non_ref
+!   k = k+1
+!   u_0(k) = psi_non_ref_coef(i,1)
+!   keys_tmp(:,:,k) = psi_non_ref(:,:,i)
+!   overlap += u_0(k)*psi_non_ref_coef(i,1)
+! enddo
+! 
+! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
+! print *,  'Energy of |Psi_CASSD> : ', e_0 + nuclear_repulsion, overlap
+!
+! k=0
+! overlap = 0.d0
+! do i=1,N_det_ref
+!   k = k+1
+!   u_0(k) = psi_ref_coef(i,1)
+!   keys_tmp(:,:,k) = psi_ref(:,:,i)
+!   overlap += u_0(k)*psi_ref_coef(i,1)
+! enddo
+! norm = 0.d0
+! do i=1,N_det_non_ref
+!   k = k+1
+!   ! f is such that f.\tilde{c_i} = c_i
+!   f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
+!   
+!   ! Avoid numerical instabilities
+!   f = min(f,2.d0)
+!   f = max(f,-2.d0)
+!
+!   f = 1.d0
+!
+!   u_0(k) = rho_mrcc(i,1)*f
+!   keys_tmp(:,:,k) = psi_non_ref(:,:,i)
+!   norm += u_0(k)**2
+!   overlap += u_0(k)*psi_non_ref_coef(i,1)
+! enddo
+! 
+! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
+! print *,  'Energy of |(1+T)Psi_0> : ', e_0 + nuclear_repulsion, overlap
+!
+! f = 1.d0/norm
+! norm = 1.d0
+! do i=1,N_det_ref
+!  norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
+! enddo
+! f = dsqrt(f*norm)
+! overlap = norm
+! do i=1,N_det_non_ref
+!   u_0(k) = rho_mrcc(i,1)*f
+!   overlap += u_0(k)*psi_non_ref_coef(i,1)
+! enddo
+!
+! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
+! print *,  'Energy of |(1+T)Psi_0> (normalized) : ', e_0 + nuclear_repulsion,  overlap
+!
+! k=0
+! overlap = 0.d0
+! do i=1,N_det_ref
+!   k = k+1
+!   u_0(k) = psi_ref_coef(i,1)
+!   keys_tmp(:,:,k) = psi_ref(:,:,i)
+!   overlap += u_0(k)*psi_ref_coef(i,1)
+! enddo
+! norm = 0.d0
+! do i=1,N_det_non_ref
+!   k = k+1
+!   ! f is such that f.\tilde{c_i} = c_i
+!   f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
+!   
+!   ! Avoid numerical instabilities
+!   f = min(f,2.d0)
+!   f = max(f,-2.d0)
+!
+!   u_0(k) = rho_mrcc(i,1)*f
+!   keys_tmp(:,:,k) = psi_non_ref(:,:,i)
+!   norm += u_0(k)**2
+!   overlap += u_0(k)*psi_non_ref_coef(i,1)
+! enddo
+! 
+! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
+! print *,  'Energy of |(1+T)Psi_0> (mu_i): ', e_0 + nuclear_repulsion, overlap
+!
+! f = 1.d0/norm
+! norm = 1.d0
+! do i=1,N_det_ref
+!  norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
+! enddo
+! overlap = norm
+! f = dsqrt(f*norm)
+! do i=1,N_det_non_ref
+!   u_0(k) = rho_mrcc(i,1)*f
+!   overlap += u_0(k)*psi_non_ref_coef(i,1)
+! enddo
+!
+! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
+! print *,  'Energy of |(1+T)Psi_0> (normalized mu_i) : ', e_0 + nuclear_repulsion, overlap
+!
+! deallocate(u_0, keys_tmp)
+!
+!---------------
      
      norm = 0.d0
      double precision               :: f
@@ -971,6 +1083,7 @@ END_PROVIDER
     
     dIj_unique(:size(X), s) = X(:)
   end do
+
 END_PROVIDER
 
 

plugins/mrcepa0/EZFIO.cfg

@@ -23,7 +23,7 @@ interface: ezfio
 type: Threshold
 doc: Threshold on the convergence of the dressed CI energy
 interface: ezfio,provider,ocaml
-default: 1.e-4
+default: 5.e-5
 
 [n_it_max_dressed_ci]
 type: Strictly_positive_int

plugins/mrcepa0/dressing.irp.f

@@ -299,7 +299,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
           delta_ii_(i_state,i_I)  = 0.d0
           do l_sd=1,idx_alpha(0)
             k_sd = idx_alpha(l_sd)
-            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
+            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
           enddo
         endif
       enddo
@@ -554,7 +554,7 @@ END_PROVIDER
         do k=1,N_det_non_ref
 
           call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
-          call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
+!          call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
           
           delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
           !print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)
@@ -647,7 +647,7 @@ end function
   integer                         :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
   logical                         :: ok
   double precision                :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
-  double precision                :: contrib, HIIi, HJk, wall
+  double precision                :: contrib, contrib2,  HIIi, HJk, wall
   integer, dimension(0:2,2,2)     :: exc_iI, exc_Ik, exc_IJ
   integer(bit_kind)               :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
   integer(bit_kind),allocatable   :: sortRef(:,:,:)
@@ -677,7 +677,7 @@ end function
     delta_mrcepa0_ij(:,:,:) = 0d0
 
     !$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii)       &
-    !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib)       &
+    !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2)       &
     !$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active)     &
     !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
     !$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
@@ -720,16 +720,18 @@ end function
           !$OMP ATOMIC
           notf = notf+1
 
-          call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
+!          call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
-          !contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
           contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
-          !$OMP ATOMIC
-          delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
           
           if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
+            contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
             !$OMP ATOMIC
-            delta_mrcepa0_ii(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
+            delta_mrcepa0_ii(J,i_state) -= contrib2 
+          else
+            contrib = contrib * 0.5d0
           end if
+          !$OMP ATOMIC
+          delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
 
         end do kloop
       end do
@@ -753,7 +755,7 @@ END_PROVIDER
   integer                         :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
   logical                         :: ok
   double precision                :: phase_Ji, phase_Ik, phase_Ii
-  double precision                :: contrib, delta_IJk, HJk, HIk, HIl
+  double precision                :: contrib, contrib2, delta_IJk, HJk, HIk, HIl
   integer, dimension(0:2,2,2)     :: exc_Ik, exc_Ji, exc_Ii
   integer(bit_kind)               :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
   integer, allocatable            :: idx_sorted_bit(:)
@@ -778,7 +780,7 @@ END_PROVIDER
     !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii)       &
     !$OMP private(i, J, k, degree, degree2, l, deg, ni)       &
     !$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_)     &
-    !$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
+    !$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib2, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
     !$OMP private(det_tmp, det_tmp2, II, blok)    &
     !$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef)   &
     !$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
@@ -828,12 +830,15 @@ END_PROVIDER
             call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
             if(ok) cycle
             contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)   
+            if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
+              contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
+              !$OMP ATOMIC
+              delta_sub_ii(II,i_state) -= contrib2
+            else
+              contrib = contrib * 0.5d0
+            endif
             !$OMP ATOMIC
             delta_sub_ij(II, i, i_state) += contrib
-            if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
-              !$OMP ATOMIC
-              delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
-            endif
           end do
         end do
       end do