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

plugins/Selectors_full/selectors.irp.f

@@ -14,7 +14,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
   integer                        :: i
   double precision               :: norm, norm_max
   call write_time(output_determinants)
-  N_det_selectors = N_det
+  N_det_selectors = N_det_generators
   if (threshold_generators < 1.d0) then
     norm = 0.d0
     do i=1,N_det
@@ -24,7 +24,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
         exit
       endif
     enddo
-    N_det_selectors = max(N_det_selectors,1)
+    N_det_selectors = max(N_det_selectors,N_det_generators)
   endif
   call write_int(output_determinants,N_det_selectors,'Number of selectors')
 END_PROVIDER

src/AO_Basis/ao_overlap.irp.f

@@ -14,11 +14,10 @@
   double precision :: alpha, beta, c
   double precision :: A_center(3), B_center(3)
   integer :: power_A(3), power_B(3)
-   if (read_ao_one_integrals) then
-     call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
- call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
-     print *,  'AO overlap integrals read from disk'
-  else
+!   if (read_ao_one_integrals) then
+!     call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
+!     print *,  'AO overlap integrals read from disk'
+!  else
     dim1=100
     !$OMP PARALLEL DO SCHEDULE(GUIDED) &
     !$OMP DEFAULT(NONE) &
@@ -64,11 +63,11 @@
     enddo
     enddo
     !$OMP END PARALLEL DO
-  endif
-  if (write_ao_one_integrals) then
-     call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
-     print *,  'AO overlap integrals written to disk'
-  endif
+!  endif
+!  if (write_ao_one_integrals) then
+!     call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
+!     print *,  'AO overlap integrals written to disk'
+!  endif
 
 END_PROVIDER
 

src/Davidson/diagonalization_hs2.irp.f

@@ -269,7 +269,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
       if (s2_eig) then
         logical :: state_ok(N_st_diag*davidson_sze_max)
         do k=1,shift2
-          state_ok(k) = (dabs(s2(k)-expected_s2) < 0.3d0)
+          state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
         enddo
         do k=1,shift2
           if (.not. state_ok(k)) then