init shiftedbk

plugins/Full_CI_ZMQ/selection.irp.f

@@ -774,6 +774,7 @@ 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
@@ -796,11 +797,12 @@ 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)
@@ -815,8 +817,10 @@ 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)
@@ -833,7 +837,9 @@ 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

@@ -376,7 +376,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
             !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 alpha_callback_mask(delta_ij_loc, i_generator, 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
@@ -388,12 +388,12 @@ 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)
@@ -491,7 +491,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
         call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int)
         !if(.not. ok) stop "non existing alpha......"
         !print *, "willcall", st4-1, size(labuf)
-        call dress_with_alpha_buffer(delta_ij_loc, labuf, det_minilist, st4-1, alpha, iproc)
+        call dress_with_alpha_buffer(delta_ij_loc, i_gen, labuf, det_minilist, st4-1, alpha, iproc)
         !call dress_with_alpha_buffer(delta_ij_loc, abuf, siz, alpha, 1)
       end if
     end do

plugins/dress_zmq/dress_stoch_routines.irp.f

@@ -285,9 +285,9 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
       call wall_time(time)
       if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30)  .or. total_computed == N_det_generators) then
         ! Termination
-        print ""
+        print *,""
         print "(A10,I5,F15.7,E12.4,F10.2)", "grepme", cur_cp, E+E0+avg, eqt, time-time0
-        print ""
+        print *,""
         if (zmq_abort(zmq_to_qp_run_socket) == -1) then
           call sleep(1)
           if (zmq_abort(zmq_to_qp_run_socket) == -1) then
@@ -297,9 +297,9 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
       else
         if (cur_cp > old_cur_cp) then
           old_cur_cp = cur_cp
-          print ""
+          print *,""
           print "(A10,I5,F15.7,E12.4,F10.2)", "grepme", cur_cp, E+E0+avg, eqt, time-time0
-          print ""
+          print *,""
         endif
       endif
     end if

plugins/mrcc_sto/mrcc_sto.irp.f

@@ -21,7 +21,7 @@ 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
@@ -32,7 +32,7 @@ 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)
 
 
@@ -190,9 +190,9 @@ 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/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 +1,60 @@
+
+program mrcc_sto
+  implicit none
+  BEGIN_DOC
+! TODO
+  END_DOC
+  call dress_zmq()
+end
+
+
+! BEGIN_PROVIDER [ double precision, hij_cache_, (N_det,Nproc) ]
+!&BEGIN_PROVIDER [ double precision, sij_cache_, (N_det,Nproc) ]
+ BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
+&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
+  implicit none
+!  allocate(fock_diag_tmp(2,mo_tot_num+1))
+  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
+  !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
+  
+
+  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
+  !return
+  hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
+  
+
+  do l_sd=1,n_minilist
+    call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
+    do i=1,N_states
+      delta_ij_loc(i, minilist(l_sd), 1) += hij / hii * psi_coef(minilist(l_sd), i)
+    end do
+  end do
+end subroutine
+
+
+
+
+
+