Merge branch 'garniron-alpha_factory'

plugins/Bk/dressing.irp.f

@@ -1,4 +1,4 @@
-subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, minilist, det_minilist, n_minilist, alpha, iproc)
+subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
  use bitmasks
  implicit none
   BEGIN_DOC
@@ -8,7 +8,7 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, minilist, det
   !n_minilist : size of minilist
   !alpha : alpha determinant
   END_DOC
-  integer, intent(in)             :: Nint, Ndet, Nstates, n_minilist, iproc
+  integer, intent(in)             :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
   integer(bit_kind), intent(in)   :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
   integer,intent(in)              :: minilist(n_minilist)
   double precision, intent(inout) :: delta_ij_loc(Nstates,Ndet,2)

plugins/Full_CI_ZMQ/selection.irp.f

@@ -773,6 +773,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
     
     if(tip == 3) then
       puti = p(1, mi)
+      if(bannedOrb(puti, mi)) return
       do i = 1, 3
         putj = p(i, ma)
         if(banned(putj,puti,bant)) cycle
@@ -795,11 +796,12 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
       h2 = h(1,2)
       do j = 1,2
         putj = p(j, 2)
+        if(bannedOrb(putj, 2)) cycle
         p2 = p(turn2(j), 2)
         do i = 1,2
           puti = p(i, 1)
           
-          if(banned(puti,putj,bant)) cycle
+          if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
           p1 = p(turn2(i), 1)
           
           hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
@@ -814,8 +816,10 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
       h2 = h(2, ma)
       do i=1,3
       puti = p(i, ma)
+      if(bannedOrb(puti,ma)) cycle
       do j=i+1,4
         putj = p(j, ma)
+        if(bannedOrb(putj,ma)) cycle
         if(banned(puti,putj,1)) cycle
         
         i1 = turn2d(1, i, j)
@@ -832,7 +836,9 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
       p1 = p(1, mi)
       do i=1,3
         puti = p(turn3(1,i), ma)
+        if(bannedOrb(puti,ma)) cycle
         putj = p(turn3(2,i), ma)
+        if(bannedOrb(putj,ma)) cycle
         if(banned(puti,putj,1)) cycle
         p2 = p(i, ma)
         

plugins/dress_zmq/alpha_factory.irp.f

@@ -364,18 +364,8 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
 
             
             if(siz > size(abuf)) stop "buffer too small in alpha_factory"
-            !abuf = 0
             call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, indexes_end, abuf, interesting)
-            !indexes_end(:,:) -= 1
+            call alpha_callback_mask(delta_ij_loc, i_generator, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz, iproc)
-            !do i=1,siz
-            !  if(abuf(i) < 1 .or. abuf(i) > N_det) stop "foireous abuf"
-            !end do
-            !print *, "IND1", indexes(1,:)
-            !print *, "IND2", indexes_end(1,:)
-            !stop
-            call alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz, iproc)
-            
-            !call dress_with_alpha_buffer(delta_ij_loc, minilist, interesting(0), abuf, n)
             
           end if
         enddo
@@ -386,12 +376,12 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
 end subroutine
 
 
-subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, rabuf, siz, iproc)
+subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned, indexes, indexes_end, rabuf, siz, iproc)
   use bitmasks
   implicit none
 
   double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) 
-  integer, intent(in) :: sp, indexes(0:mo_tot_num, 0:mo_tot_num), siz, iproc
+  integer, intent(in) :: sp, indexes(0:mo_tot_num, 0:mo_tot_num), siz, iproc, i_gen
   integer, intent(in) :: indexes_end(0:mo_tot_num, 0:mo_tot_num), rabuf(*)
   logical, intent(in) :: bannedOrb(mo_tot_num,2), banned(mo_tot_num, mo_tot_num)
   integer(bit_kind), intent(in) :: mask(N_int, 2)
@@ -487,7 +477,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
       !APPLY PART
       if(st4 > 1) then
         call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int)
-        call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, labuf, det_minilist, st4-1, alpha, iproc)
+        call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, i_gen, labuf, det_minilist, st4-1, alpha, iproc)
       end if
     end do
     

plugins/dress_zmq/dress_stoch_routines.irp.f

@@ -250,21 +250,22 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
 
     time = omp_get_wtime()
     
-    
+    if((time - timeLast > 2d0) .or. (.not. loop)) then
-    if(time - timeLast > 1d0 .or. (.not. loop)) then
       timeLast = time
       cur_cp = N_cp
-      if(.not. actually_computed(dress_jobs(1))) cycle pullLoop
       
-      do i=2,N_det_generators
+      do i=1,N_det_generators
         if(.not. actually_computed(dress_jobs(i))) then
-          cur_cp = done_cp_at(i-1)
+          if(i /= 1) then
+            cur_cp = done_cp_at(i-1)
+          else
+            cur_cp = 0
+          end if
           exit
         end if
       end do
       if(cur_cp == 0) cycle pullLoop
       
-      
       double precision :: su, su2, eqt, avg, E0, val
       integer, external :: zmq_abort
 
@@ -282,6 +283,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
       if(cp_first_tooth(cur_cp) <= comb_teeth) then
         E0 = E0 + dress_detail(istate, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
       end if
+
+
       call wall_time(time)
       if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 5)  .or. total_computed == N_det_generators) then
         ! Termination

plugins/mrcc_sto/mrcc_sto.irp.f

@@ -22,7 +22,7 @@ END_PROVIDER
 
 
 
-subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minilist, alpha, iproc)
+subroutine dress_with_alpha_buffer(delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
  use bitmasks
  implicit none
   BEGIN_DOC
@@ -33,7 +33,7 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
   !alpha : alpha determinant
   END_DOC
   integer(bit_kind), intent(in)   :: alpha(N_int,2), det_minilist(N_int, 2, n_minilist)
-  integer,intent(in)              :: minilist(n_minilist), n_minilist, iproc
+  integer,intent(in)              :: minilist(n_minilist), n_minilist, iproc, i_gen
   double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
 
 
@@ -62,28 +62,29 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
   if (perturbative_triples) then
     PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
   endif
+
   canbediamond = 0
   do l_sd=1,n_minilist
-   call get_excitation(det_minilist(1,1,l_sd),alpha,exc,degree1,phase,N_int)
+    call get_excitation(det_minilist(1,1,l_sd),alpha,exc,degree1,phase,N_int)
-   call decode_exc(exc,degree1,h1,p1,h2,p2,s1,s2)
+    call decode_exc(exc,degree1,h1,p1,h2,p2,s1,s2)
    
-   ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
+    ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
-        (mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V') 
+         (mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V') 
-   if(ok .and. degree1 == 2) then
+    if(ok .and. degree1 == 2) then
-           ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. &
+            ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. &
-                (mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V') 
+                 (mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V') 
-   end if
+    end if
     
-   if(ok) then
+    if(ok) then
-     canbediamond += 1
+      canbediamond += 1
-     excs_(:,:,:,l_sd,iproc) = exc(:,:,:)
+      excs_(:,:,:,l_sd,iproc) = exc(:,:,:)
-     phases_(l_sd, iproc) = phase
+      phases_(l_sd, iproc) = phase
-   else
+    else
-     phases_(l_sd, iproc) = 0d0
+      phases_(l_sd, iproc) = 0d0
-   end if
+    end if
-   !call i_h_j(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc))
+    !call i_h_j(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc))
-   !call get_s2(alpha,det_minilist(1,1,l_sd),N_int,sij_cache_(l_sd,iproc))
+    !call get_s2(alpha,det_minilist(1,1,l_sd),N_int,sij_cache_(l_sd,iproc))
-   call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc), sij_cache_(l_sd,iproc))
+    call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc), sij_cache_(l_sd,iproc))
   enddo
   if(canbediamond <= 1) return
 
@@ -190,9 +191,9 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
       do i_state=1,N_states
         hdress =  dIa(i_state) * hla * psi_ref_coef(i_I,i_state)
         sdress =  dIa(i_state) * sla * psi_ref_coef(i_I,i_state)
-        !$OMP ATOMIC
+        !!!$OMP ATOMIC
         delta_ij_loc(i_state,k_sd,1) += hdress
-        !$OMP ATOMIC
+        !!!$OMP ATOMIC
         delta_ij_loc(i_state,k_sd,2) += sdress
       enddo
     enddo

plugins/mrcepa0/mrcc_stoch_routines.irp.f

@@ -332,7 +332,10 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
         E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
       end if
 
-      print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
+      if(cur_cp /= old_cur_cp) then
+        old_cur_cp = cur_cp
+        print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
+      end if
       
       if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30)  .or. total_computed == N_det_generators) then
         if (zmq_abort(zmq_to_qp_run_socket) == -1) then

plugins/shiftedbk/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+dress_zmq

plugins/shiftedbk/README.rst

@@ -0,0 +1,12 @@
+=========
+shiftedbk
+=========
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.

plugins/shiftedbk/shifted_bk.irp.f

@@ -0,0 +1,90 @@
+
+program mrcc_sto
+  implicit none
+  BEGIN_DOC
+! TODO
+  END_DOC
+  call dress_zmq()
+end
+
+
+ BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
+&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
+  implicit none
+  current_generator_(:) = 0
+ END_PROVIDER
+
+
+
+subroutine dress_with_alpha_buffer(delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
+ use bitmasks
+ implicit none
+  BEGIN_DOC
+  !delta_ij_loc(:,:,1) : dressing column for H
+  !delta_ij_loc(:,:,2) : dressing column for S2
+  !i_gen : generator index in psi_det_generators
+  !minilist : indices of determinants connected to alpha ( in psi_det_sorted )
+  !n_minilist : size of minilist
+  !alpha : alpha determinant
+  END_DOC
+  integer(bit_kind), intent(in)   :: alpha(N_int,2), det_minilist(N_int, 2, n_minilist)
+  integer,intent(in)              :: minilist(n_minilist), n_minilist, iproc, i_gen
+  double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
+  double precision :: hii, hij, sij, delta_e
+  double precision, external :: diag_H_mat_elem_fock
+  integer                        :: i,j,k,l,m, l_sd
+  double precision, save :: tot = 0d0
+  double precision :: de(N_states), val, tmp
+  
+  stop "shiftedbk currently does not work"
+
+  if(current_generator_(iproc) /= i_gen) then
+    current_generator_(iproc) = i_gen
+    call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
+  end if
+
+  hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
+  do i=1,N_states
+    de(i) = (E0_denominator(i) - hii)
+  end do
+  
+  do i=1,N_states
+    val = 0D0
+    do l_sd=1,n_minilist
+      call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
+      val += hij
+    end do
+    val = 2d0 * val
+    tmp = dsqrt(de(i)**2 + val**2)
+    if(de(i) < 0d0) tmp = -tmp
+    delta_ij_loc(i, minilist(l_sd), 1) += 0.5d0 * (tmp - de(i)) ! * psi_coef(minilist(l_sd), i)
+  end do
+end subroutine
+
+
+
+
+
+BEGIN_PROVIDER [ logical, initialize_E0_denominator ]
+    implicit none
+    BEGIN_DOC
+    ! If true, initialize pt2_E0_denominator
+    END_DOC
+    initialize_E0_denominator = .True.
+END_PROVIDER
+   
+BEGIN_PROVIDER [ double precision, E0_denominator, (N_states) ]
+  implicit none
+  BEGIN_DOC
+  ! E0 in the denominator of the PT2
+  END_DOC
+  if (initialize_E0_denominator) then
+   E0_denominator(1:N_states) = psi_energy(1:N_states)
+ ! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1))
+ ! pt2_E0_denominator(1) -= nuclear_repulsion
+ ! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
+ ! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
+  else
+    E0_denominator = -huge(1.d0)
+  endif
+END_PROVIDER