diff --git a/src/ao_basis/EZFIO.cfg b/src/ao_basis/EZFIO.cfg index a203e3f0..6ad9b998 100644 --- a/src/ao_basis/EZFIO.cfg +++ b/src/ao_basis/EZFIO.cfg @@ -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 + diff --git a/src/ao_basis/cosgtos.irp.f b/src/ao_basis/cosgtos.irp.f new file mode 100644 index 00000000..721a3e57 --- /dev/null +++ b/src/ao_basis/cosgtos.irp.f @@ -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