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

RELEASE_NOTES.org

@@ -29,7 +29,7 @@
   - Disk-based Davidson when too much memory is required
   - Fixed bug in DIIS
   - Fixed bug in molden (Au -> Angs)
-    
+
 *** User interface
 
     - Added ~qp_basis~ script to install a basis set from the ~bse~
@@ -38,7 +38,7 @@
  ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
       large wave functions
     - Removed ~etc/ninja.rc~
-    - Added flag to specify if the AOs are normalized 
+    - Added flag to specify if the AOs are normalized
     - Added flag to specify if the primitive Gaussians are normalized
     - Added ~lin_dep_cutoff~, the cutoff for linear dependencies
     - Davidson convergence threshold can be adapted from PT2
@@ -51,7 +51,9 @@
     - Added ~print_energy~
     - Added ~print_hamiltonian~
     - Added input for two body RDM
-    - Added keyword ~save_wf_after_selection~ 
+    - Added keyword ~save_wf_after_selection~
+    - Added a ~restore_symm~ flag to enforce the restoration of
+      symmetry in matrices
 
 *** Code
 
@@ -75,11 +77,11 @@
     - Added ~V_ne_psi_energy~
     - Added ~h_core_guess~ routine
     - Fixed Laplacians in real space (indices)
-    - 
+    - Added LIB file to add extra libs in plugin
 
     ao_one_e_integral_zero
     banned_excitations
-      
 
 
-    
+
+

bin/qp_export_as_tgz

@@ -99,7 +99,9 @@ function find_libs () {
 }
 
 function find_exec () {
-  find ${QP_ROOT}/$1 -perm /u+x -type f
+  for i in $@ ; do
+     find ${QP_ROOT}/$i -perm /u+x -type f
+  done
 }
 
 
@@ -119,7 +121,7 @@ fi
 echo "Copying binary files"
 #     --------------------
 
-FORTRAN_EXEC=$(find_exec src)
+FORTRAN_EXEC=$(find_exec src/*/)
 if [[ -z $FORTRAN_EXEC ]] ; then
   error 'No Fortran binaries found.'
   exit 1

etc/local.rc

@@ -19,4 +19,3 @@
 # export QP_NIC=lo
 # export QP_NIC=ib0
 
-

external/irpf90

@@ -1 +1 @@
-Subproject commit 132a4a1661c9878d21dcbf0ac14f7fe9a3b110d0
+Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271

scripts/compilation/qp_create_ninja

@@ -108,6 +108,17 @@ def ninja_create_env_variable(pwd_config_file):
     lib_usr = get_compilation_option(pwd_config_file, "LIB")
 
     str_lib = " ".join([lib_lapack, EZFIO_LIB, ZMQ_LIB, LIB, lib_usr])
+
+    # Read all LIB files in modules
+    libfile = "LIB"
+    try:
+        content = ""
+        with open(libfile,'r') as f:
+            content = f.read()
+            str_lib += " "+content
+    except IOError:
+        pass
+
     l_string.append("LIB = {0} ".format(str_lib))
 
     l_string.append("")

scripts/ezfio_interface/ezfio_generate_provider.py

@@ -82,6 +82,8 @@ END_PROVIDER
     mpi_correspondance   = {"integer": "MPI_INTEGER",
                             "integer*8": "MPI_INTEGER8",
                             "character*(32)": "MPI_CHARACTER",
+                            "character*(64)": "MPI_CHARACTER",
+                            "character*(256)": "MPI_CHARACTER",
                             "logical": "MPI_LOGICAL",
                             "double precision": "MPI_DOUBLE_PRECISION"}
 

src/mo_one_e_ints/EZFIO.cfg

@@ -47,10 +47,3 @@ type: Disk_access
 doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
 interface: ezfio,provider,ocaml
 default: None
-
-
-[restore_symm]
-type: logical
-doc: If true, try to find symmetry in the MO coefficient matrices
-interface: ezfio,provider,ocaml
-default: True

src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f

@@ -26,3 +26,43 @@ BEGIN_PROVIDER [double precision, mo_pseudo_integrals, (mo_num,mo_num)]
 END_PROVIDER
 
 
+BEGIN_PROVIDER [double precision, mo_pseudo_integrals_local, (mo_num,mo_num)]
+  implicit none
+  BEGIN_DOC
+  ! Pseudopotential integrals in |MO| basis
+  END_DOC
+
+  if (do_pseudo) then
+      call ao_to_mo(                                                 &
+        ao_pseudo_integrals_local,                                   &
+        size(ao_pseudo_integrals_local,1),                           &
+        mo_pseudo_integrals_local,                                   &
+        size(mo_pseudo_integrals_local,1)                            &
+        )
+  else
+      mo_pseudo_integrals_local = 0.d0
+  endif
+
+END_PROVIDER
+
+
+BEGIN_PROVIDER [double precision, mo_pseudo_integrals_non_local, (mo_num,mo_num)]
+  implicit none
+  BEGIN_DOC
+  ! Pseudopotential integrals in |MO| basis
+  END_DOC
+
+  if (do_pseudo) then
+      call ao_to_mo(                                                 &
+        ao_pseudo_integrals_non_local,                               &
+        size(ao_pseudo_integrals_non_local,1),                       &
+        mo_pseudo_integrals_non_local,                               &
+        size(mo_pseudo_integrals_non_local,1)                        &
+        )
+  else
+      mo_pseudo_integrals_non_local = 0.d0
+  endif
+
+END_PROVIDER
+
+

src/two_body_rdm/two_e_dm_mo.irp.f

@@ -5,18 +5,14 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
    !
    ! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
    !
-   ! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
+   ! where the indices (i,j,k,l) belong to all MOs.
    !
-   ! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
+   ! The normalization (i.e. sum of diagonal elements) is set to $N_{elec} * (N_{elec} - 1)/2$
    !
-   !  !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
+   !  !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero
+   ! The state-averaged two-electron energy :
    !
-   !  !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
+   !   \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < ii jj | kk ll >
-   ! The two-electron energy of each state can be computed as:
-   !
-   !   \sum_{i,j,k,l = 1, n_core_inact_act_orb} two_e_dm_mo(i,j,k,l,istate) * < ii jj | kk ll >
-   !
-   !   with ii = list_core_inact_act(i), jj = list_core_inact_act(j), kk = list_core_inact_act(k), ll = list_core_inact_act(l)
    END_DOC
    two_e_dm_mo = 0.d0
    integer                        :: i,j,k,l,iorb,jorb,korb,lorb,istate

src/utils/EZFIO.cfg

@@ -0,0 +1,5 @@
+[restore_symm]
+type: logical
+doc: If true, try to find symmetry in the MO coefficient matrices
+interface: ezfio,provider,ocaml
+default: False