Compatibility with EZFIO v1.6.0

configure

@@ -19,7 +19,7 @@ unset CCXX
 BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
 BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
 DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
-EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.4.0/EZFIO-v1.4.0.tar.gz"
+EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.0/EZFIO-v1.6.0.tar.gz"
 F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
 GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
 IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"

src/mo_basis/EZFIO.cfg

@@ -23,7 +23,7 @@ size: (mo_basis.mo_num)
 [mo_class]
 type: MO_class
 doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
-interface: ezfio, provider
+interface: ezfio
 size: (mo_basis.mo_num)
 
 [ao_md5]

src/mo_basis/mo_class.irp.f

@@ -0,0 +1,40 @@
+! DO NOT MODIFY BY HAND
+! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
+! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
+
+
+BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
+  implicit none
+  BEGIN_DOC
+! [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  if (mpi_master) then
+    if (size(mo_class) == 0) return
+
+    call ezfio_has_mo_basis_mo_class(has)
+    if (has) then
+      write(6,'(A)') '.. >>>>> [ IO READ: mo_class ] <<<<< ..'
+      call ezfio_get_mo_basis_mo_class(mo_class)
+    else
+      mo_class(:) = 'Active'
+    endif
+  endif
+  IRP_IF MPI_DEBUG
+    print *,  irp_here, mpi_rank
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+    include 'mpif.h'
+    integer :: ierr
+    call MPI_BCAST( mo_class, (mo_num)*32, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      stop 'Unable to read mo_class with MPI'
+    endif
+  IRP_ENDIF
+
+  call write_time(6)
+
+END_PROVIDER

src/mo_basis/utils.irp.f

@@ -16,6 +16,7 @@ subroutine save_mos
   enddo
   call ezfio_set_mo_basis_mo_coef(buffer)
   call ezfio_set_mo_basis_mo_occ(mo_occ)
+  call ezfio_set_mo_basis_mo_class(mo_class)
   deallocate (buffer)
 
 end
@@ -61,6 +62,7 @@ subroutine save_mos_truncated(n)
   enddo
   call ezfio_set_mo_basis_mo_coef(buffer)
   call ezfio_set_mo_basis_mo_occ(mo_occ)
+  call ezfio_set_mo_basis_mo_class(mo_class)
   deallocate (buffer)
 
 end