removed bug in subroutine of dav_general_mat

src/csf/configurations.irp.f

@@ -779,6 +779,7 @@ subroutine binary_search_cfg(cfgInp,addcfg)
 end subroutine
 
  BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det, (2,N_configuration) ]
+&BEGIN_PROVIDER [ integer, psi_configuration_n_det, (N_configuration) ]
 &BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det_data, (N_det) ]
 
  implicit none
@@ -867,6 +868,29 @@ end subroutine
  enddo
 
  deallocate(dets, old_order)
+ integer :: ndet_conf
+ do i = 1, N_configuration
+  ndet_conf = psi_configuration_to_psi_det(2,i) - psi_configuration_to_psi_det(1,i) + 1
+  psi_configuration_n_det(i) = ndet_conf
+ enddo
 
 END_PROVIDER
 
+
+BEGIN_PROVIDER [ integer, n_elec_alpha_for_psi_configuration, (N_configuration)]
+ implicit none
+ integer :: i,j,k,l
+ integer(bit_kind) :: det_tmp(N_int,2),det_alpha(N_int)
+ n_elec_alpha_for_psi_configuration = 0
+ do i = 1, N_configuration
+  j = psi_configuration_to_psi_det(2,i) 
+  det_tmp(:,:) = psi_det(:,:,j)
+  k = 0
+  do l = 1, N_int
+   det_alpha(N_int) = iand(det_tmp(l,1),psi_configuration(l,1,i))
+   k += popcnt(det_alpha(l))
+  enddo
+  n_elec_alpha_for_psi_configuration(i) = k
+ enddo
+
+END_PROVIDER 

src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f

@@ -1,5 +1,5 @@
 
-subroutine davidson_general_ext_rout(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
+subroutine davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
   use mmap_module
   implicit none
   BEGIN_DOC
@@ -412,36 +412,6 @@ subroutine davidson_general_ext_rout(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_d
   FREE nthreads_davidson
 end
 
-subroutine hcalc_template(v,u,N_st,sze)
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-  ! Template of routine for the application of H
-  !
-  ! Here, it is done with the Hamiltonian matrix 
-  !
-  ! on the set of determinants of psi_det 
-  !
-  ! Computes $v = H | u \rangle$ 
-  !
-  END_DOC
-  integer, intent(in)              :: N_st,sze
-  double precision, intent(in)     :: u(sze,N_st)
-  double precision, intent(inout)  :: v(sze,N_st)
-  integer :: i,j,istate
-  v = 0.d0
-  do istate = 1, N_st
-   do i = 1, sze
-    do j = 1, sze
-      v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
-    enddo
-   enddo
-   do i = 1, sze
-    v(i,istate) += u(i,istate) * nuclear_repulsion
-   enddo
-  enddo
-end
-
 subroutine dressing_diag_uv(v,u,dress_diag,N_st,sze)
   implicit none
   BEGIN_DOC

src/determinants/s2.irp.f

@@ -103,13 +103,17 @@ BEGIN_PROVIDER [ double precision, expected_s2]
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
+ BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
+&BEGIN_PROVIDER [ double precision, s_values, (N_states) ]
  implicit none
  BEGIN_DOC
 ! array of the averaged values of the S^2 operator on the various states
  END_DOC
  integer :: i
  call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,psi_det_size)
+ do i = 1, N_states
+  s_values(i) = 0.5d0 *(-1.d0 + dsqrt(1.d0 + 4 * s2_values(i)))
+ enddo
 
 END_PROVIDER
 

src/mo_guess/h_core_guess_routine.irp.f

@@ -7,7 +7,7 @@ subroutine hcore_guess
   label = 'Guess'
   call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals,          &
                                      size(mo_one_e_integrals,1),  &
-                                     size(mo_one_e_integrals,2),label,1,.false.)
+                                     size(mo_one_e_integrals,2),label,1,.true.)
   call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12 )
   call save_mos
   TOUCH mo_coef mo_label