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

.drone.yml

@@ -7,46 +7,46 @@ clone:
   depth: 10
 
 steps:
+  - name: configure debug
+    image: scemama666/qp2_env
+    commands:
+    - ./configure -i all -c ./config/gfortran_debug.cfg
+    - bash -c "source quantum_package.rc ; exec qp_plugins download https://gitlab.com/scemama/qp_plugins_scemama"
+    - bash -c "source quantum_package.rc ; exec qp_plugins install champ"
 
-- name: configure
-  image: scemama666/qp2_env
-  commands:
-  - ./configure -i all -c ./config/gfortran_debug.cfg
-  - bash -c "source quantum_package.rc ; exec qp_plugins download https://gitlab.com/scemama/qp_plugins_scemama"
-  - bash -c "source quantum_package.rc ; exec qp_plugins install champ"
+  - name: compile debug
+    image: scemama666/qp2_env
+    commands:
+    - bash -c "source quantum_package.rc ; exec ninja"
 
-- name: compile
-  image: scemama666/qp2_env
-  commands:
-  - bash -c "source quantum_package.rc ; exec ninja"
+  - name: testing debug
+    image: scemama666/qp2_env
+    commands:
+    - bash -c "source quantum_package.rc ; TRAVIS=1 exec qp_test -a"
 
-- name: testing
-  image: scemama666/qp2_env
-  commands:
-  - bash -c "source quantum_package.rc ; TRAVIS=1 exec qp_test -a"
+  - name: configure fast
+    image: scemama666/qp2_env
+    commands:
+    - ./configure -c ./config/gfortran_avx.cfg
 
----
-kind: pipeline
-type: docker
-name: gfortran-avx
+  - name: compile fast
+    image: scemama666/qp2_env
+    commands:
+    - bash -c "source quantum_package.rc ; exec ninja"
 
-clone:
-  depth: 10
-
-steps:
-
-- name: configure
-  image: scemama666/qp2_env
-  commands:
-  - ./configure -i all -c ./config/gfortran_avx.cfg
-
-- name: compile
-  image: scemama666/qp2_env
-  commands:
-  - bash -c "source quantum_package.rc ; exec ninja"
-
-- name: testing
-  image: scemama666/qp2_env
-  commands:
-  - bash -c "source quantum_package.rc ; exec qp_test -a"
+  - name: testing fast
+    image: scemama666/qp2_env
+    commands:
+    - bash -c "source quantum_package.rc ; exec qp_test -a"
 
+  - name: notify
+    image: drillster/drone-email
+    settings:
+      host:
+        from_secret: hostname # irsamc.ups-tlse.fr
+      from:
+        from_secret: from # drone@irssv7.ups-tlse.fr
+      recipients:
+        from_secret: recipients # scemama@irsamc.ups-tlse.fr
+      when:
+        status: [changed, failure]

bin/qp_convert_output_to_ezfio

@@ -224,7 +224,7 @@ def write_ezfio(res, filename):
           exponent += [p.expo for p in b.prim]
           ang_mom.append(str.count(s, "z"))
           shell_prim_num.append(len(b.prim))
-          shell_index += [nshell_tot+1] * len(b.prim)
+          shell_index += [nshell_tot] * len(b.prim)
 
     # ~#~#~#~#~ #
     # W r i t e #

src/determinants/determinants.irp.f

@@ -503,12 +503,11 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
   integer                        :: i,j,k, ndet_qp_edit
 
   if (mpi_master) then
-    ndet_qp_edit = min(ndet,N_det_qp_edit)
 
     call ezfio_set_determinants_N_int(N_int)
     call ezfio_set_determinants_bit_kind(bit_kind)
     call ezfio_set_determinants_N_det(ndet)
-    call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
+    call ezfio_set_determinants_N_det_qp_edit(min(ndet,10000))
     call ezfio_set_determinants_n_states(nstates)
     call ezfio_set_determinants_mo_label(mo_label)
 

src/determinants/slater_rules_wee_mono.irp.f

@@ -282,9 +282,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
   double precision               :: get_two_e_integral
   integer                        :: m,n,p,q
   integer                        :: i,j,k
-  integer                        :: occ(Nint*bit_kind_size,2)
   double precision               :: diag_H_mat_elem, phase,phase_2
-  integer                        :: n_occ_ab(2)
   PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy
 
   ASSERT (Nint > 0)
@@ -342,7 +340,6 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
     case (1)
       call get_single_excitation(key_i,key_j,exc,phase,Nint)
       !DIR$ FORCEINLINE
-      call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
       if (exc(0,1,1) == 1) then
         ! Mono alpha
         m = exc(1,1,1)