9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-04 07:05:58 +02:00

Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing

This commit is contained in:
Anthony Scemama 2023-06-01 17:50:34 +02:00
commit e3155c292e
2 changed files with 35 additions and 1 deletions

View File

@ -76,5 +76,6 @@ interface: ezfio, provider
[use_cosgtos]
type: logical
doc: If true, use cosgtos for AO integrals
interface: ezfio,provider
interface: ezfio
default: False

View File

@ -0,0 +1,33 @@
BEGIN_PROVIDER [ logical, use_cosgtos ]
implicit none
BEGIN_DOC
! If true, use cosgtos for AO integrals
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_ao_basis_use_cosgtos(has)
if (has) then
! write(6,'(A)') '.. >>>>> [ IO READ: use_cosgtos ] <<<<< ..'
call ezfio_get_ao_basis_use_cosgtos(use_cosgtos)
else
use_cosgtos = .False.
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( use_cosgtos, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read use_cosgtos with MPI'
endif
IRP_ENDIF
! call write_time(6)
END_PROVIDER