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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-14 03:31:32 +02:00

Compatibility with EZFIO v1.6.0

This commit is contained in:
Emmanuel Giner LCT 2019-10-24 21:41:54 +02:00
parent 9ba571a910
commit 4257399ca9
4 changed files with 44 additions and 2 deletions

2
configure vendored
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@ -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"

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@ -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]

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@ -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

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@ -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