Merge branch 'dev' into features_spack

configure

@@ -314,7 +314,6 @@ printf "\e[m\n"
 
 if [[ -f ${QP_ROOT}/build.ninja ]] ; then
   [[ -z ${TRAVIS} ]] && echo "You can now run ${QP_ROOT}/bin/qpsh to enter in the QP shell mode :)"
-else 
       echo ""
       echo "${QP_ROOT}/build.ninja does not exist,"
       echo "you need to specify the COMPILATION configuration file."
@@ -324,4 +323,3 @@ fi
 
 exit 0
 
-

scripts/generate_h_apply.py

@@ -11,7 +11,6 @@ declarations
 decls_main
 deinit_thread
 init_main
-filter_integrals
 filter2p
 filter2h2p_double
 filter2h2p_single
@@ -106,12 +105,6 @@ class H_apply(object):
     s["do_double_excitations"] = d[do_double_exc]
     s["keys_work"]  += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
 
-    s["filter_integrals"] = "array_pairs = .True."
-    if SingleRef:
-      s["filter_integrals"] = """
-      call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_num,array_pairs,mo_integrals_map)
-      """
-
     s["generate_psi_guess"]  = """
   ! Sort H_jj to find the N_states lowest states
   integer                        :: i

src/cipsi/selection.irp.f

@@ -783,6 +783,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         norm(istate) = norm(istate) + coef * coef
 
 !!!DEBUG
+!        pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E
+!
 !        integer :: k
 !        double precision :: alpha_h_psi_2,hij
 !        alpha_h_psi_2 = 0.d0

src/tools/print_energy.irp.f

@@ -0,0 +1,34 @@
+program print_energy
+ implicit none
+ BEGIN_DOC
+ ! Prints the energy of the wave function stored in the |EZFIO| directory.
+ END_DOC
+
+ ! this has to be done in order to be sure that N_det, psi_det and
+ ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
+ read_wf = .True.
+ touch read_wf
+ call run
+end
+
+subroutine run
+ implicit none
+ integer :: i
+ double precision :: i_H_psi_array(N_states)
+ double precision :: E(N_states)
+ double precision :: norm(N_states)
+
+ E(:) = nuclear_repulsion
+ norm(:) = 0.d0
+ do i=1,N_det
+  call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
+               size(psi_coef,1), N_states, i_H_psi_array)
+  norm(:) += psi_coef(i,:)**2
+  E(:) += i_H_psi_array(:) * psi_coef(i,:)
+ enddo
+
+ print *, 'Energy:'
+ do i=1,N_states
+   print *, E(i)/norm(i)
+ enddo
+end

src/tools/print_hamiltonian.irp.f

@@ -0,0 +1,29 @@
+program print_hamiltonian
+ implicit none
+ BEGIN_DOC
+ ! Prints the Hamiltonian matrix defined in the space of determinants
+ ! present in the |EZFIO| directory.
+ END_DOC
+
+ ! this has to be done in order to be sure that N_det, psi_det and
+ ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
+ read_wf = .True.
+ touch read_wf
+ call run
+end
+
+subroutine run
+ implicit none
+ integer :: i, j
+ double precision :: hij
+
+ do j=1,N_det
+   do i=1,N_det
+     call i_H_j(psi_det(1,1,i), psi_det(1,1,j), N_int, hij)
+     if (dabs(hij) > 1.d-20) then
+       print *, i, j, hij
+     endif
+   enddo
+ enddo
+
+end