Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop

src/cipsi/pt2_stoch_routines.irp.f

@@ -36,7 +36,7 @@ END_PROVIDER
     pt2_N_teeth = 1
   else
     pt2_minDetInFirstTeeth = min(5, N_det_generators)
-    do pt2_N_teeth=400,2,-1
+    do pt2_N_teeth=100,2,-1
       if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
     end do
   end if
@@ -61,17 +61,16 @@ logical function testTeethBuilding(minF, N)
 
   allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
 
-  do i=1,N_det_generators
-    tilde_w(i)  = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
-  enddo
-
-  double precision :: norm
   norm = 0.d0
+  double precision :: norm
   do i=N_det_generators,1,-1
-    norm += tilde_w(i)
+    tilde_w(i)  = psi_coef_sorted_gen(i,pt2_stoch_istate) * &
+                  psi_coef_sorted_gen(i,pt2_stoch_istate)
+    norm = norm + tilde_w(i)
   enddo
 
-  tilde_w(:) = tilde_w(:) / norm
+  f = 1.d0/norm
+  tilde_w(:) = tilde_w(:) * f
 
   tilde_cW(0) = -1.d0
   do i=1,N_det_generators
@@ -132,7 +131,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
   PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
   PROVIDE psi_det_hii N_generators_bitmask
 
-  if (s2_eig) then
+  if (h0_type == 'SOP') then
     PROVIDE psi_occ_pattern_hii det_to_occ_pattern
   endif
 

src/cipsi/selection_buffer.irp.f

@@ -74,7 +74,7 @@ subroutine merge_selection_buffers(b1, b2)
   type(selection_buffer), intent(inout) :: b2
   integer(bit_kind), pointer     :: detmp(:,:,:)
   double precision, pointer      :: val(:)
-  integer                        :: i, i1, i2, k, nmwen
+  integer                        :: i, i1, i2, k, nmwen, sze
   if (b1%cur == 0) return
   do while (b1%val(b1%cur) > b2%mini)
     b1%cur = b1%cur-1
@@ -85,9 +85,10 @@ subroutine merge_selection_buffers(b1, b2)
   nmwen = min(b1%N, b1%cur+b2%cur)
   double precision :: rss
   double precision, external :: memory_of_double
-  rss = memory_of_double(size(b1%val)) + 2*N_int*memory_of_double(size(b1%det,3))
+  sze = max(size(b1%val), size(b2%val))
+  rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
   call check_mem(rss,irp_here)
-  allocate( val(size(b1%val)), detmp(N_int, 2, size(b1%det,3)) )
+  allocate(val(sze), detmp(N_int, 2, sze))
   i1=1
   i2=1
   do i=1,nmwen

src/cipsi/slave_cipsi.irp.f

@@ -281,21 +281,28 @@ subroutine run_slave_main
           print *,  'pt2_stoch_istate', pt2_stoch_istate
           print *,  'state_average_weight', state_average_weight
           print *,  'Number of threads', nproc_target
+        endif
+
+        if (.true.) then
           PROVIDE psi_det_hii
 
-          if (s2_eig) then
+          if (h0_type == 'SOP') then
             PROVIDE psi_occ_pattern_hii det_to_occ_pattern
           endif
         endif
 
         PROVIDE global_selection_buffer 
+        if (mpi_master) then
+          print *,  'Running PT2'
+        endif
         !$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
         i = omp_get_thread_num()
         call run_pt2_slave(0,i,pt2_e0_denominator)
         !$OMP END PARALLEL
+        FREE state_average_weight
+        print *,  mpi_rank, ': PT2 done'
+        print *,  '-------'
       endif
-      FREE state_average_weight
-      print *,  mpi_rank, ': PT2 done'
 
       IRP_IF MPI
         call MPI_BARRIER(MPI_COMM_WORLD, ierr)

src/perturbation/EZFIO.cfg

@@ -22,4 +22,8 @@ doc: The selection process stops at a fixed correlation ratio (useful for gettin
 interface: ezfio,provider,ocaml
 default: 1.00
 
-
+[h0_type]
+type: character*(32)
+doc: Type of denominator in PT2. [EN | SOP | HF]
+interface: ezfio,provider,ocaml
+default: EN

src/perturbation/h0_type.irp.f

@@ -1,13 +0,0 @@
-BEGIN_PROVIDER [ character*32,h0_type ]
- implicit none
- BEGIN_DOC
- ! Type of zeroth-order Hamiltonian
- END_DOC
- if (s2_eig) then
-   h0_type = 'SOP'
- else
-   h0_type = 'EN'
- endif
-!   h0_type = 'HF'
-END_PROVIDER
-