Even better selection

scripts/generate_h_apply.py

@@ -159,7 +159,7 @@ class H_apply(object):
   double precision, intent(inout):: norm_pert(N_st) 
   double precision, intent(inout):: H_pert_diag(N_st)
   double precision               :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
-  PROVIDE CI_electronic_energy N_det_generators key_pattern_not_in_ref                                                                                                      
+  PROVIDE CI_electronic_energy N_det_generators 
   do k=1,N_st
     pt2(k) = 0.d0
     norm_pert(k) = 0.d0

src/CISD/NEEDED_MODULES

@@ -1,2 +1,2 @@
-AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils
+AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils Selectors_full
 

src/CISD/README.rst

@@ -28,6 +28,7 @@ Needed Modules
 * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
 * `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
 * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
 
 Documentation
 =============

src/CISD_selected/README.rst

@@ -26,7 +26,6 @@ Needed Modules
 * `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
 * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
 * `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
-* `CISD_SC2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2>`_
 * `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
 * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
 * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_

src/Dets/connected_to_ref.irp.f

@@ -1,8 +1,7 @@
-logical function is_in_wavefunction(key,keys,Nint,N_past_in,Ndet)
+logical function is_in_wavefunction(key,Nint,Ndet)
   implicit none
 
-  integer, intent(in)            :: Nint, N_past_in, Ndet
+  integer, intent(in)            :: Nint, Ndet
-  integer(bit_kind), intent(in)  :: keys(Nint,2,Ndet)
   integer(bit_kind), intent(in)  :: key(Nint,2)
 
   integer                        :: i, ibegin, iend, istep, l
@@ -11,18 +10,17 @@ logical function is_in_wavefunction(key,keys,Nint,N_past_in,Ndet)
   
   is_in_wavefunction = .False.
   ibegin = 1
-  iend   = N_det
+  iend   = N_det+1
   ASSERT (N_past > 0)
   ASSERT (N_det >= N_past)
   
   det_ref = det_search_key(key,Nint)
+  det_search = det_search_key(psi_det_sorted_bit(1,1,1),Nint)
   
-  istep = ishft(iend-ibegin+1,-1)
+  istep = ishft(iend-ibegin,-1)
   i=ibegin+istep
-  do while (istep > 1)
+  do while (istep > 0)
-    i = ibegin + istep
     det_search = det_search_key(psi_det_sorted_bit(1,1,i),Nint)
-!   print *,  istep, det_ref, det_search
     if ( det_search > det_ref ) then
       iend = i
     else if ( det_search == det_ref ) then
@@ -30,10 +28,13 @@ logical function is_in_wavefunction(key,keys,Nint,N_past_in,Ndet)
     else
       ibegin = i
     endif
-    istep = ishft(iend-ibegin+1,-1)
+    istep = ishft(iend-ibegin,-1)
     i = ibegin + istep 
   end do
-! pause
+
+! if (det_search /= det_ref) then
+!   return
+! endif
 
   do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
     i = i-1
@@ -61,6 +62,9 @@ logical function is_in_wavefunction(key,keys,Nint,N_past_in,Ndet)
       endif
     endif
     i += 1
+    if (i > N_det) then
+      exit
+    endif
     
   enddo
   
@@ -105,27 +109,8 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
       endif
     enddo
     
-    !DIR$ FORCEINLINE
-    t = det_is_not_or_may_be_in_ref(key,Nint)
-    if ( t ) then
-      return
-    endif
-    
-    logical, external :: is_in_wavefunction
-    if (is_in_wavefunction(key,keys,Nint,N_past_in,Ndet)) then
-      connected_to_ref = -1
-    endif
     return
 
-  ! do i=N_past,Ndet
-  !   if ( (key(1,1) /= keys(1,1,i)).or.                             &
-  !         (key(1,2) /= keys(1,2,i)) ) then
-  !     cycle
-  !   endif
-  !   connected_to_ref = -i
-  !   return
-  ! enddo
-  ! return
     
   else if (Nint==2) then
     
@@ -146,23 +131,6 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
       endif
     enddo
     
-    !DIR$ FORCEINLINE
-    t = det_is_not_or_may_be_in_ref(key,Nint)
-    if ( t ) then
-      return
-    endif
-    
-    !DIR$ LOOP COUNT (1000)
-    do i=N_past,Ndet
-      if ( (key(1,1) /= keys(1,1,i)).or.                             &
-            (key(1,2) /= keys(1,2,i)).or.                            &
-            (key(2,1) /= keys(2,1,i)).or.                            &
-            (key(2,2) /= keys(2,2,i)) ) then
-        cycle
-      endif
-      connected_to_ref = -i
-      return
-    enddo
     return
     
   else if (Nint==3) then
@@ -186,24 +154,6 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
       endif
     enddo
     
-    !DIR$ FORCEINLINE
-    t = det_is_not_or_may_be_in_ref(key,Nint)
-    if ( t ) then
-      return
-    endif
-    
-    do i=N_past,Ndet
-      if ( (key(1,1) /= keys(1,1,i)).or.                             &
-            (key(1,2) /= keys(1,2,i)).or.                            &
-            (key(2,1) /= keys(2,1,i)).or.                            &
-            (key(2,2) /= keys(2,2,i)).or.                            &
-            (key(3,1) /= keys(3,1,i)).or.                            &
-            (key(3,2) /= keys(3,2,i)) ) then
-        cycle
-      endif
-      connected_to_ref = -i
-      return
-    enddo
     return
     
   else
@@ -228,32 +178,6 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
       endif
     enddo
     
-    !DIR$ FORCEINLINE
-    t = det_is_not_or_may_be_in_ref(key,Nint)
-    if ( t ) then
-      return
-    endif
-    
-    do i=N_past,Ndet
-      if ( (key(1,1) /= keys(1,1,i)).or.                             &
-            (key(1,2) /= keys(1,2,i)) ) then
-        cycle
-      else
-        connected_to_ref = -1
-        !DEC$ LOOP COUNT MIN(3)
-        do l=2,Nint
-          if ( (key(l,1) /= keys(l,1,i)).or.                         &
-                (key(l,2) /= keys(l,2,i)) ) then
-            connected_to_ref = 0
-            exit
-          endif
-        enddo
-        if (connected_to_ref /= 0) then
-          return
-        endif
-      endif
-    enddo
-    
   endif
   
 end

src/Perturbation/perturbation_template.f

@@ -16,6 +16,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
   double precision               :: c_pert(N_st), e_2_pert(N_st),  H_pert_diag(N_st)
   integer                        :: i,k, c_ref
   integer, external              :: connected_to_ref
+  logical, external              :: is_in_wavefunction
   
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
@@ -24,6 +25,9 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
   ASSERT (N_st > 0)
   do i = 1,buffer_size
 
+    if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
+      cycle
+    endif
     c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
 
     if (c_ref /= 0) then