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:
parent
9ba571a910
commit
4257399ca9
2
configure
vendored
2
configure
vendored
@ -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"
|
||||
|
@ -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]
|
||||
|
40
src/mo_basis/mo_class.irp.f
Normal file
40
src/mo_basis/mo_class.irp.f
Normal file
@ -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
|
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user