mirror of https://gitlab.com/QEF/q-e.git
3309 lines
120 KiB
Fortran
3309 lines
120 KiB
Fortran
!
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! Copyright (C) 2001-2009 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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MODULE qes_bcast_module
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!
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! Auto-generated code: don't edit this file
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!
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! Quantum Espresso XSD namespace: http://www.quantum-espresso.org/ns/qes/qes-1.0
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!
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USE qes_types_module
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USE io_global, ONLY : ionode
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USE mp, ONLY : mp_bcast
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!
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IMPLICIT NONE
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!
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PUBLIC qes_bcast
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!
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INTERFACE qes_bcast
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MODULE PROCEDURE qes_bcast_espresso
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MODULE PROCEDURE qes_bcast_general_info
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MODULE PROCEDURE qes_bcast_parallel_info
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MODULE PROCEDURE qes_bcast_input
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MODULE PROCEDURE qes_bcast_step
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MODULE PROCEDURE qes_bcast_output
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MODULE PROCEDURE qes_bcast_timing
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MODULE PROCEDURE qes_bcast_clock
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MODULE PROCEDURE qes_bcast_control_variables
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MODULE PROCEDURE qes_bcast_xml_format
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MODULE PROCEDURE qes_bcast_creator
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MODULE PROCEDURE qes_bcast_created
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MODULE PROCEDURE qes_bcast_atomic_species
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MODULE PROCEDURE qes_bcast_species
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MODULE PROCEDURE qes_bcast_atomic_structure
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MODULE PROCEDURE qes_bcast_atomic_positions
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MODULE PROCEDURE qes_bcast_atom
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MODULE PROCEDURE qes_bcast_wyckoff_positions
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MODULE PROCEDURE qes_bcast_cell
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MODULE PROCEDURE qes_bcast_dft
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MODULE PROCEDURE qes_bcast_hybrid
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MODULE PROCEDURE qes_bcast_qpoint_grid
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MODULE PROCEDURE qes_bcast_dftU
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MODULE PROCEDURE qes_bcast_HubbardCommon
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MODULE PROCEDURE qes_bcast_HubbardInterSpecieV
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MODULE PROCEDURE qes_bcast_SiteMoment
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MODULE PROCEDURE qes_bcast_HubbardJ
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MODULE PROCEDURE qes_bcast_ChannelOcc
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MODULE PROCEDURE qes_bcast_HubbardOcc
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MODULE PROCEDURE qes_bcast_SitMag
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MODULE PROCEDURE qes_bcast_starting_ns
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MODULE PROCEDURE qes_bcast_Hubbard_ns
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MODULE PROCEDURE qes_bcast_HubbardBack
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MODULE PROCEDURE qes_bcast_vdW
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MODULE PROCEDURE qes_bcast_spin
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MODULE PROCEDURE qes_bcast_bands
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MODULE PROCEDURE qes_bcast_smearing
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MODULE PROCEDURE qes_bcast_occupations
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MODULE PROCEDURE qes_bcast_basis
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MODULE PROCEDURE qes_bcast_basis_set
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MODULE PROCEDURE qes_bcast_basisSetItem
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MODULE PROCEDURE qes_bcast_reciprocal_lattice
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MODULE PROCEDURE qes_bcast_electron_control
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MODULE PROCEDURE qes_bcast_fcp
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MODULE PROCEDURE qes_bcast_rism
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MODULE PROCEDURE qes_bcast_solute
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MODULE PROCEDURE qes_bcast_solvent
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MODULE PROCEDURE qes_bcast_k_points_IBZ
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MODULE PROCEDURE qes_bcast_monkhorst_pack
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MODULE PROCEDURE qes_bcast_k_point
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MODULE PROCEDURE qes_bcast_ion_control
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MODULE PROCEDURE qes_bcast_bfgs
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MODULE PROCEDURE qes_bcast_md
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MODULE PROCEDURE qes_bcast_cell_control
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MODULE PROCEDURE qes_bcast_symmetry_flags
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MODULE PROCEDURE qes_bcast_boundary_conditions
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MODULE PROCEDURE qes_bcast_esm
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MODULE PROCEDURE qes_bcast_gcscf
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MODULE PROCEDURE qes_bcast_solvents
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MODULE PROCEDURE qes_bcast_ekin_functional
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MODULE PROCEDURE qes_bcast_spin_constraints
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MODULE PROCEDURE qes_bcast_electric_field
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MODULE PROCEDURE qes_bcast_gate_settings
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MODULE PROCEDURE qes_bcast_atomic_constraints
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MODULE PROCEDURE qes_bcast_atomic_constraint
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MODULE PROCEDURE qes_bcast_inputOccupations
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MODULE PROCEDURE qes_bcast_outputElectricField
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MODULE PROCEDURE qes_bcast_BerryPhaseOutput
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MODULE PROCEDURE qes_bcast_sawtoothEnergy
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MODULE PROCEDURE qes_bcast_dipoleOutput
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MODULE PROCEDURE qes_bcast_finiteFieldOut
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MODULE PROCEDURE qes_bcast_polarization
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MODULE PROCEDURE qes_bcast_ionicPolarization
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MODULE PROCEDURE qes_bcast_electronicPolarization
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MODULE PROCEDURE qes_bcast_phase
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MODULE PROCEDURE qes_bcast_gateInfo
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MODULE PROCEDURE qes_bcast_convergence_info
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MODULE PROCEDURE qes_bcast_scf_conv
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MODULE PROCEDURE qes_bcast_opt_conv
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MODULE PROCEDURE qes_bcast_algorithmic_info
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MODULE PROCEDURE qes_bcast_symmetries
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MODULE PROCEDURE qes_bcast_symmetry
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MODULE PROCEDURE qes_bcast_equivalent_atoms
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MODULE PROCEDURE qes_bcast_info
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MODULE PROCEDURE qes_bcast_outputPBC
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MODULE PROCEDURE qes_bcast_magnetization
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MODULE PROCEDURE qes_bcast_total_energy
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MODULE PROCEDURE qes_bcast_band_structure
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MODULE PROCEDURE qes_bcast_ks_energies
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MODULE PROCEDURE qes_bcast_closed
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MODULE PROCEDURE qes_bcast_cpstatus
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MODULE PROCEDURE qes_bcast_cpnumstep
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MODULE PROCEDURE qes_bcast_cptimesteps
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MODULE PROCEDURE qes_bcast_cpstep
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MODULE PROCEDURE qes_bcast_cp_ionPos
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MODULE PROCEDURE qes_bcast_cp_ionsNose
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MODULE PROCEDURE qes_bcast_cp_elecNose
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MODULE PROCEDURE qes_bcast_cp_cell
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MODULE PROCEDURE qes_bcast_cp_cellNose
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MODULE PROCEDURE qes_bcast_scalmags
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MODULE PROCEDURE qes_bcast_d3mags
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MODULE PROCEDURE qes_bcast_vector
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MODULE PROCEDURE qes_bcast_integerVector
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MODULE PROCEDURE qes_bcast_matrix
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MODULE PROCEDURE qes_bcast_integerMatrix
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MODULE PROCEDURE qes_bcast_scalarQuantity
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MODULE PROCEDURE qes_bcast_rism3d
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MODULE PROCEDURE qes_bcast_rismlaue
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MODULE PROCEDURE qes_bcast_two_chem
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END INTERFACE qes_bcast
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!
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CONTAINS
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!
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!
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SUBROUTINE qes_bcast_espresso(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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!
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TYPE(espresso_type), INTENT(INOUT) :: obj
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INTEGER, INTENT(IN) :: ionode_id, comm
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INTEGER :: i
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!
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CALL mp_bcast(obj%tagname, ionode_id, comm)
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CALL mp_bcast(obj%lwrite, ionode_id, comm)
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CALL mp_bcast(obj%lread, ionode_id, comm)
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!
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CALL mp_bcast(obj%Units_ispresent, ionode_id, comm)
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IF (obj%Units_ispresent) &
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CALL mp_bcast(obj%Units, ionode_id, comm)
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CALL mp_bcast(obj%general_info_ispresent, ionode_id, comm)
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IF (obj%general_info_ispresent) &
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CALL qes_bcast_general_info(obj%general_info, ionode_id, comm)
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CALL mp_bcast(obj%parallel_info_ispresent, ionode_id, comm)
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IF (obj%parallel_info_ispresent) &
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CALL qes_bcast_parallel_info(obj%parallel_info, ionode_id, comm)
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CALL mp_bcast(obj%input_ispresent, ionode_id, comm)
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IF (obj%input_ispresent) &
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CALL qes_bcast_input(obj%input, ionode_id, comm)
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CALL mp_bcast(obj%step_ispresent, ionode_id, comm)
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IF (obj%step_ispresent) THEN
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CALL mp_bcast(obj%ndim_step, ionode_id, comm)
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IF (.NOT.ionode) ALLOCATE(obj%step(obj%ndim_step))
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DO i=1, obj%ndim_step
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CALL qes_bcast_step(obj%step(i), ionode_id, comm)
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ENDDO
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ENDIF
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CALL mp_bcast(obj%output_ispresent, ionode_id, comm)
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IF (obj%output_ispresent) &
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CALL qes_bcast_output(obj%output, ionode_id, comm)
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CALL mp_bcast(obj%STATUS_ispresent, ionode_id, comm)
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IF (obj%STATUS_ispresent) &
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CALL qes_bcast_cpstatus(obj%STATUS, ionode_id, comm)
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CALL mp_bcast(obj%TIMESTEPS_ispresent, ionode_id, comm)
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IF (obj%TIMESTEPS_ispresent) &
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CALL qes_bcast_cptimesteps(obj%TIMESTEPS, ionode_id, comm)
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CALL mp_bcast(obj%exit_status_ispresent, ionode_id, comm)
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IF (obj%exit_status_ispresent) &
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CALL mp_bcast(obj%exit_status, ionode_id, comm)
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CALL mp_bcast(obj%cputime_ispresent, ionode_id, comm)
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IF (obj%cputime_ispresent) &
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CALL mp_bcast(obj%cputime, ionode_id, comm)
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CALL mp_bcast(obj%timing_info_ispresent, ionode_id, comm)
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IF (obj%timing_info_ispresent) &
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CALL qes_bcast_timing(obj%timing_info, ionode_id, comm)
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CALL mp_bcast(obj%closed_ispresent, ionode_id, comm)
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IF (obj%closed_ispresent) &
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CALL qes_bcast_closed(obj%closed, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_espresso
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!
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!
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SUBROUTINE qes_bcast_general_info(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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!
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TYPE(general_info_type), INTENT(INOUT) :: obj
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INTEGER, INTENT(IN) :: ionode_id, comm
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!
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CALL mp_bcast(obj%tagname, ionode_id, comm)
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CALL mp_bcast(obj%lwrite, ionode_id, comm)
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CALL mp_bcast(obj%lread, ionode_id, comm)
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!
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CALL qes_bcast_xml_format(obj%xml_format, ionode_id, comm)
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CALL qes_bcast_creator(obj%creator, ionode_id, comm)
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CALL qes_bcast_created(obj%created, ionode_id, comm)
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CALL mp_bcast(obj%job, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_general_info
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!
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!
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SUBROUTINE qes_bcast_parallel_info(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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!
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TYPE(parallel_info_type), INTENT(INOUT) :: obj
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INTEGER, INTENT(IN) :: ionode_id, comm
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!
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CALL mp_bcast(obj%tagname, ionode_id, comm)
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CALL mp_bcast(obj%lwrite, ionode_id, comm)
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CALL mp_bcast(obj%lread, ionode_id, comm)
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!
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CALL mp_bcast(obj%nprocs, ionode_id, comm)
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CALL mp_bcast(obj%nthreads, ionode_id, comm)
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CALL mp_bcast(obj%ntasks, ionode_id, comm)
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CALL mp_bcast(obj%nbgrp, ionode_id, comm)
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CALL mp_bcast(obj%npool, ionode_id, comm)
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CALL mp_bcast(obj%ndiag, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_parallel_info
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!
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!
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SUBROUTINE qes_bcast_input(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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!
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TYPE(input_type), INTENT(INOUT) :: obj
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INTEGER, INTENT(IN) :: ionode_id, comm
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!
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CALL mp_bcast(obj%tagname, ionode_id, comm)
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CALL mp_bcast(obj%lwrite, ionode_id, comm)
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CALL mp_bcast(obj%lread, ionode_id, comm)
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!
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CALL qes_bcast_control_variables(obj%control_variables, ionode_id, comm)
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CALL qes_bcast_atomic_species(obj%atomic_species, ionode_id, comm)
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CALL qes_bcast_atomic_structure(obj%atomic_structure, ionode_id, comm)
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CALL qes_bcast_dft(obj%dft, ionode_id, comm)
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CALL qes_bcast_spin(obj%spin, ionode_id, comm)
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CALL qes_bcast_bands(obj%bands, ionode_id, comm)
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CALL qes_bcast_basis(obj%basis, ionode_id, comm)
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CALL qes_bcast_electron_control(obj%electron_control, ionode_id, comm)
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CALL qes_bcast_k_points_IBZ(obj%k_points_IBZ, ionode_id, comm)
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CALL qes_bcast_ion_control(obj%ion_control, ionode_id, comm)
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CALL qes_bcast_cell_control(obj%cell_control, ionode_id, comm)
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CALL mp_bcast(obj%symmetry_flags_ispresent, ionode_id, comm)
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IF (obj%symmetry_flags_ispresent) &
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CALL qes_bcast_symmetry_flags(obj%symmetry_flags, ionode_id, comm)
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CALL mp_bcast(obj%boundary_conditions_ispresent, ionode_id, comm)
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IF (obj%boundary_conditions_ispresent) &
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CALL qes_bcast_boundary_conditions(obj%boundary_conditions, ionode_id, comm)
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CALL mp_bcast(obj%fcp_settings_ispresent, ionode_id, comm)
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IF (obj%fcp_settings_ispresent) &
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CALL qes_bcast_fcp(obj%fcp_settings, ionode_id, comm)
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CALL mp_bcast(obj%rism_settings_ispresent, ionode_id, comm)
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IF (obj%rism_settings_ispresent) &
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CALL qes_bcast_rism(obj%rism_settings, ionode_id, comm)
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CALL mp_bcast(obj%solvents_ispresent, ionode_id, comm)
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IF (obj%solvents_ispresent) &
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CALL qes_bcast_solvents(obj%solvents, ionode_id, comm)
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CALL mp_bcast(obj%ekin_functional_ispresent, ionode_id, comm)
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IF (obj%ekin_functional_ispresent) &
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CALL qes_bcast_ekin_functional(obj%ekin_functional, ionode_id, comm)
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CALL mp_bcast(obj%external_atomic_forces_ispresent, ionode_id, comm)
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IF (obj%external_atomic_forces_ispresent) &
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CALL qes_bcast_matrix(obj%external_atomic_forces, ionode_id, comm)
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CALL mp_bcast(obj%free_positions_ispresent, ionode_id, comm)
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IF (obj%free_positions_ispresent) &
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CALL qes_bcast_integerMatrix(obj%free_positions, ionode_id, comm)
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CALL mp_bcast(obj%starting_atomic_velocities_ispresent, ionode_id, comm)
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IF (obj%starting_atomic_velocities_ispresent) &
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CALL qes_bcast_matrix(obj%starting_atomic_velocities, ionode_id, comm)
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CALL mp_bcast(obj%electric_field_ispresent, ionode_id, comm)
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IF (obj%electric_field_ispresent) &
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CALL qes_bcast_electric_field(obj%electric_field, ionode_id, comm)
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CALL mp_bcast(obj%atomic_constraints_ispresent, ionode_id, comm)
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IF (obj%atomic_constraints_ispresent) &
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CALL qes_bcast_atomic_constraints(obj%atomic_constraints, ionode_id, comm)
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CALL mp_bcast(obj%spin_constraints_ispresent, ionode_id, comm)
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IF (obj%spin_constraints_ispresent) &
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CALL qes_bcast_spin_constraints(obj%spin_constraints, ionode_id, comm)
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CALL mp_bcast(obj%twoch__ispresent, ionode_id, comm)
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IF (obj%twoch__ispresent) &
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CALL qes_bcast_two_chem(obj%twoch_, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_input
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!
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!
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SUBROUTINE qes_bcast_step(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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!
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TYPE(step_type), INTENT(INOUT) :: obj
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INTEGER, INTENT(IN) :: ionode_id, comm
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!
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CALL mp_bcast(obj%tagname, ionode_id, comm)
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CALL mp_bcast(obj%lwrite, ionode_id, comm)
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CALL mp_bcast(obj%lread, ionode_id, comm)
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!
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CALL mp_bcast(obj%n_step_ispresent, ionode_id, comm)
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IF (obj%n_step_ispresent) &
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CALL mp_bcast(obj%n_step, ionode_id, comm)
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CALL qes_bcast_scf_conv(obj%scf_conv, ionode_id, comm)
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CALL qes_bcast_atomic_structure(obj%atomic_structure, ionode_id, comm)
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CALL qes_bcast_total_energy(obj%total_energy, ionode_id, comm)
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CALL qes_bcast_matrix(obj%forces, ionode_id, comm)
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CALL mp_bcast(obj%stress_ispresent, ionode_id, comm)
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IF (obj%stress_ispresent) &
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CALL qes_bcast_matrix(obj%stress, ionode_id, comm)
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CALL mp_bcast(obj%fcp_force_ispresent, ionode_id, comm)
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IF (obj%fcp_force_ispresent) &
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CALL mp_bcast(obj%fcp_force, ionode_id, comm)
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CALL mp_bcast(obj%fcp_tot_charge_ispresent, ionode_id, comm)
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IF (obj%fcp_tot_charge_ispresent) &
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CALL mp_bcast(obj%fcp_tot_charge, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_step
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!
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!
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SUBROUTINE qes_bcast_output(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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!
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TYPE(output_type), INTENT(INOUT) :: obj
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INTEGER, INTENT(IN) :: ionode_id, comm
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!
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CALL mp_bcast(obj%tagname, ionode_id, comm)
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CALL mp_bcast(obj%lwrite, ionode_id, comm)
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CALL mp_bcast(obj%lread, ionode_id, comm)
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!
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CALL mp_bcast(obj%convergence_info_ispresent, ionode_id, comm)
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IF (obj%convergence_info_ispresent) &
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CALL qes_bcast_convergence_info(obj%convergence_info, ionode_id, comm)
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CALL qes_bcast_algorithmic_info(obj%algorithmic_info, ionode_id, comm)
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CALL qes_bcast_atomic_species(obj%atomic_species, ionode_id, comm)
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CALL qes_bcast_atomic_structure(obj%atomic_structure, ionode_id, comm)
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CALL mp_bcast(obj%symmetries_ispresent, ionode_id, comm)
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IF (obj%symmetries_ispresent) &
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CALL qes_bcast_symmetries(obj%symmetries, ionode_id, comm)
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CALL qes_bcast_basis_set(obj%basis_set, ionode_id, comm)
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CALL qes_bcast_dft(obj%dft, ionode_id, comm)
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CALL mp_bcast(obj%boundary_conditions_ispresent, ionode_id, comm)
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IF (obj%boundary_conditions_ispresent) &
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CALL qes_bcast_outputPBC(obj%boundary_conditions, ionode_id, comm)
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CALL mp_bcast(obj%magnetization_ispresent, ionode_id, comm)
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IF (obj%magnetization_ispresent) &
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CALL qes_bcast_magnetization(obj%magnetization, ionode_id, comm)
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CALL qes_bcast_total_energy(obj%total_energy, ionode_id, comm)
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CALL qes_bcast_band_structure(obj%band_structure, ionode_id, comm)
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CALL mp_bcast(obj%forces_ispresent, ionode_id, comm)
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IF (obj%forces_ispresent) &
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CALL qes_bcast_matrix(obj%forces, ionode_id, comm)
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CALL mp_bcast(obj%stress_ispresent, ionode_id, comm)
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IF (obj%stress_ispresent) &
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CALL qes_bcast_matrix(obj%stress, ionode_id, comm)
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CALL mp_bcast(obj%electric_field_ispresent, ionode_id, comm)
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IF (obj%electric_field_ispresent) &
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CALL qes_bcast_outputElectricField(obj%electric_field, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_force_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_force_ispresent) &
|
|
CALL mp_bcast(obj%fcp_force, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_tot_charge_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_tot_charge_ispresent) &
|
|
CALL mp_bcast(obj%fcp_tot_charge, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism3d_ispresent, ionode_id, comm)
|
|
IF (obj%rism3d_ispresent) &
|
|
CALL qes_bcast_rism3d(obj%rism3d, ionode_id, comm)
|
|
CALL mp_bcast(obj%rismlaue_ispresent, ionode_id, comm)
|
|
IF (obj%rismlaue_ispresent) &
|
|
CALL qes_bcast_rismlaue(obj%rismlaue, ionode_id, comm)
|
|
CALL mp_bcast(obj%two_chem_ispresent, ionode_id, comm)
|
|
IF (obj%two_chem_ispresent) &
|
|
CALL qes_bcast_two_chem(obj%two_chem, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_output
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_timing(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(timing_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL qes_bcast_clock(obj%total, ionode_id, comm)
|
|
CALL mp_bcast(obj%partial_ispresent, ionode_id, comm)
|
|
IF (obj%partial_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_partial, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%partial(obj%ndim_partial))
|
|
DO i=1, obj%ndim_partial
|
|
CALL qes_bcast_clock(obj%partial(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
!
|
|
END SUBROUTINE qes_bcast_timing
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_clock(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(clock_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%label, ionode_id, comm)
|
|
CALL mp_bcast(obj%calls_ispresent, ionode_id, comm)
|
|
IF (obj%calls_ispresent) &
|
|
CALL mp_bcast(obj%calls, ionode_id, comm)
|
|
CALL mp_bcast(obj%cpu, ionode_id, comm)
|
|
CALL mp_bcast(obj%wall, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_clock
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_control_variables(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(control_variables_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%title, ionode_id, comm)
|
|
CALL mp_bcast(obj%calculation, ionode_id, comm)
|
|
CALL mp_bcast(obj%restart_mode, ionode_id, comm)
|
|
CALL mp_bcast(obj%prefix, ionode_id, comm)
|
|
CALL mp_bcast(obj%pseudo_dir, ionode_id, comm)
|
|
CALL mp_bcast(obj%outdir, ionode_id, comm)
|
|
CALL mp_bcast(obj%stress, ionode_id, comm)
|
|
CALL mp_bcast(obj%forces, ionode_id, comm)
|
|
CALL mp_bcast(obj%wf_collect, ionode_id, comm)
|
|
CALL mp_bcast(obj%disk_io, ionode_id, comm)
|
|
CALL mp_bcast(obj%max_seconds, ionode_id, comm)
|
|
CALL mp_bcast(obj%nstep_ispresent, ionode_id, comm)
|
|
IF (obj%nstep_ispresent) &
|
|
CALL mp_bcast(obj%nstep, ionode_id, comm)
|
|
CALL mp_bcast(obj%etot_conv_thr, ionode_id, comm)
|
|
CALL mp_bcast(obj%forc_conv_thr, ionode_id, comm)
|
|
CALL mp_bcast(obj%press_conv_thr, ionode_id, comm)
|
|
CALL mp_bcast(obj%verbosity, ionode_id, comm)
|
|
CALL mp_bcast(obj%print_every, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_control_variables
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_xml_format(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(xml_format_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%NAME_ispresent, ionode_id, comm)
|
|
IF (obj%NAME_ispresent) &
|
|
CALL mp_bcast(obj%NAME, ionode_id, comm)
|
|
CALL mp_bcast(obj%VERSION_ispresent, ionode_id, comm)
|
|
IF (obj%VERSION_ispresent) &
|
|
CALL mp_bcast(obj%VERSION, ionode_id, comm)
|
|
CALL mp_bcast(obj%xml_format, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_xml_format
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_creator(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(creator_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%NAME_ispresent, ionode_id, comm)
|
|
IF (obj%NAME_ispresent) &
|
|
CALL mp_bcast(obj%NAME, ionode_id, comm)
|
|
CALL mp_bcast(obj%VERSION_ispresent, ionode_id, comm)
|
|
IF (obj%VERSION_ispresent) &
|
|
CALL mp_bcast(obj%VERSION, ionode_id, comm)
|
|
CALL mp_bcast(obj%creator, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_creator
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_created(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(created_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%DATE_ispresent, ionode_id, comm)
|
|
IF (obj%DATE_ispresent) &
|
|
CALL mp_bcast(obj%DATE, ionode_id, comm)
|
|
CALL mp_bcast(obj%TIME_ispresent, ionode_id, comm)
|
|
IF (obj%TIME_ispresent) &
|
|
CALL mp_bcast(obj%TIME, ionode_id, comm)
|
|
CALL mp_bcast(obj%created, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_created
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_atomic_species(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(atomic_species_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ntyp_ispresent, ionode_id, comm)
|
|
IF (obj%ntyp_ispresent) &
|
|
CALL mp_bcast(obj%ntyp, ionode_id, comm)
|
|
CALL mp_bcast(obj%pseudo_dir_ispresent, ionode_id, comm)
|
|
IF (obj%pseudo_dir_ispresent) &
|
|
CALL mp_bcast(obj%pseudo_dir, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_species, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%species(obj%ndim_species))
|
|
DO i=1, obj%ndim_species
|
|
CALL qes_bcast_species(obj%species(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_atomic_species
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_species(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(species_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%name_ispresent, ionode_id, comm)
|
|
IF (obj%name_ispresent) &
|
|
CALL mp_bcast(obj%name, ionode_id, comm)
|
|
CALL mp_bcast(obj%mass_ispresent, ionode_id, comm)
|
|
IF (obj%mass_ispresent) &
|
|
CALL mp_bcast(obj%mass, ionode_id, comm)
|
|
CALL mp_bcast(obj%pseudo_file, ionode_id, comm)
|
|
CALL mp_bcast(obj%starting_magnetization_ispresent, ionode_id, comm)
|
|
IF (obj%starting_magnetization_ispresent) &
|
|
CALL mp_bcast(obj%starting_magnetization, ionode_id, comm)
|
|
CALL mp_bcast(obj%spin_teta_ispresent, ionode_id, comm)
|
|
IF (obj%spin_teta_ispresent) &
|
|
CALL mp_bcast(obj%spin_teta, ionode_id, comm)
|
|
CALL mp_bcast(obj%spin_phi_ispresent, ionode_id, comm)
|
|
IF (obj%spin_phi_ispresent) &
|
|
CALL mp_bcast(obj%spin_phi, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_species
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_atomic_structure(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(atomic_structure_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nat_ispresent, ionode_id, comm)
|
|
IF (obj%nat_ispresent) &
|
|
CALL mp_bcast(obj%nat, ionode_id, comm)
|
|
CALL mp_bcast(obj%num_of_atomic_wfc_ispresent, ionode_id, comm)
|
|
IF (obj%num_of_atomic_wfc_ispresent) &
|
|
CALL mp_bcast(obj%num_of_atomic_wfc, ionode_id, comm)
|
|
CALL mp_bcast(obj%alat_ispresent, ionode_id, comm)
|
|
IF (obj%alat_ispresent) &
|
|
CALL mp_bcast(obj%alat, ionode_id, comm)
|
|
CALL mp_bcast(obj%bravais_index_ispresent, ionode_id, comm)
|
|
IF (obj%bravais_index_ispresent) &
|
|
CALL mp_bcast(obj%bravais_index, ionode_id, comm)
|
|
CALL mp_bcast(obj%alternative_axes_ispresent, ionode_id, comm)
|
|
IF (obj%alternative_axes_ispresent) &
|
|
CALL mp_bcast(obj%alternative_axes, ionode_id, comm)
|
|
CALL mp_bcast(obj%atomic_positions_ispresent, ionode_id, comm)
|
|
IF (obj%atomic_positions_ispresent) &
|
|
CALL qes_bcast_atomic_positions(obj%atomic_positions, ionode_id, comm)
|
|
CALL mp_bcast(obj%wyckoff_positions_ispresent, ionode_id, comm)
|
|
IF (obj%wyckoff_positions_ispresent) &
|
|
CALL qes_bcast_wyckoff_positions(obj%wyckoff_positions, ionode_id, comm)
|
|
CALL mp_bcast(obj%crystal_positions_ispresent, ionode_id, comm)
|
|
IF (obj%crystal_positions_ispresent) &
|
|
CALL qes_bcast_atomic_positions(obj%crystal_positions, ionode_id, comm)
|
|
CALL qes_bcast_cell(obj%cell, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_atomic_structure
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_atomic_positions(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(atomic_positions_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ndim_atom, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%atom(obj%ndim_atom))
|
|
DO i=1, obj%ndim_atom
|
|
CALL qes_bcast_atom(obj%atom(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_atomic_positions
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_atom(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(atom_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%name_ispresent, ionode_id, comm)
|
|
IF (obj%name_ispresent) &
|
|
CALL mp_bcast(obj%name, ionode_id, comm)
|
|
CALL mp_bcast(obj%position_ispresent, ionode_id, comm)
|
|
IF (obj%position_ispresent) &
|
|
CALL mp_bcast(obj%position, ionode_id, comm)
|
|
CALL mp_bcast(obj%index_ispresent, ionode_id, comm)
|
|
IF (obj%index_ispresent) &
|
|
CALL mp_bcast(obj%index, ionode_id, comm)
|
|
CALL mp_bcast(obj%atom, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_atom
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_wyckoff_positions(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(wyckoff_positions_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%space_group_ispresent, ionode_id, comm)
|
|
IF (obj%space_group_ispresent) &
|
|
CALL mp_bcast(obj%space_group, ionode_id, comm)
|
|
CALL mp_bcast(obj%more_options_ispresent, ionode_id, comm)
|
|
IF (obj%more_options_ispresent) &
|
|
CALL mp_bcast(obj%more_options, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_atom, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%atom(obj%ndim_atom))
|
|
DO i=1, obj%ndim_atom
|
|
CALL qes_bcast_atom(obj%atom(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_wyckoff_positions
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cell(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cell_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%a1, ionode_id, comm)
|
|
CALL mp_bcast(obj%a2, ionode_id, comm)
|
|
CALL mp_bcast(obj%a3, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cell
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_dft(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(dft_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%functional, ionode_id, comm)
|
|
CALL mp_bcast(obj%hybrid_ispresent, ionode_id, comm)
|
|
IF (obj%hybrid_ispresent) &
|
|
CALL qes_bcast_hybrid(obj%hybrid, ionode_id, comm)
|
|
CALL mp_bcast(obj%dftU_ispresent, ionode_id, comm)
|
|
IF (obj%dftU_ispresent) &
|
|
CALL qes_bcast_dftU(obj%dftU, ionode_id, comm)
|
|
CALL mp_bcast(obj%vdW_ispresent, ionode_id, comm)
|
|
IF (obj%vdW_ispresent) &
|
|
CALL qes_bcast_vdW(obj%vdW, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_dft
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_hybrid(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(hybrid_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%qpoint_grid_ispresent, ionode_id, comm)
|
|
IF (obj%qpoint_grid_ispresent) &
|
|
CALL qes_bcast_qpoint_grid(obj%qpoint_grid, ionode_id, comm)
|
|
CALL mp_bcast(obj%ecutfock_ispresent, ionode_id, comm)
|
|
IF (obj%ecutfock_ispresent) &
|
|
CALL mp_bcast(obj%ecutfock, ionode_id, comm)
|
|
CALL mp_bcast(obj%exx_fraction_ispresent, ionode_id, comm)
|
|
IF (obj%exx_fraction_ispresent) &
|
|
CALL mp_bcast(obj%exx_fraction, ionode_id, comm)
|
|
CALL mp_bcast(obj%screening_parameter_ispresent, ionode_id, comm)
|
|
IF (obj%screening_parameter_ispresent) &
|
|
CALL mp_bcast(obj%screening_parameter, ionode_id, comm)
|
|
CALL mp_bcast(obj%exxdiv_treatment_ispresent, ionode_id, comm)
|
|
IF (obj%exxdiv_treatment_ispresent) &
|
|
CALL mp_bcast(obj%exxdiv_treatment, ionode_id, comm)
|
|
CALL mp_bcast(obj%x_gamma_extrapolation_ispresent, ionode_id, comm)
|
|
IF (obj%x_gamma_extrapolation_ispresent) &
|
|
CALL mp_bcast(obj%x_gamma_extrapolation, ionode_id, comm)
|
|
CALL mp_bcast(obj%ecutvcut_ispresent, ionode_id, comm)
|
|
IF (obj%ecutvcut_ispresent) &
|
|
CALL mp_bcast(obj%ecutvcut, ionode_id, comm)
|
|
CALL mp_bcast(obj%localization_threshold_ispresent, ionode_id, comm)
|
|
IF (obj%localization_threshold_ispresent) &
|
|
CALL mp_bcast(obj%localization_threshold, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_hybrid
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_qpoint_grid(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(qpoint_grid_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nqx1_ispresent, ionode_id, comm)
|
|
IF (obj%nqx1_ispresent) &
|
|
CALL mp_bcast(obj%nqx1, ionode_id, comm)
|
|
CALL mp_bcast(obj%nqx2_ispresent, ionode_id, comm)
|
|
IF (obj%nqx2_ispresent) &
|
|
CALL mp_bcast(obj%nqx2, ionode_id, comm)
|
|
CALL mp_bcast(obj%nqx3_ispresent, ionode_id, comm)
|
|
IF (obj%nqx3_ispresent) &
|
|
CALL mp_bcast(obj%nqx3, ionode_id, comm)
|
|
CALL mp_bcast(obj%qpoint_grid, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_qpoint_grid
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_dftU(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(dftU_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%new_format_ispresent, ionode_id, comm)
|
|
IF (obj%new_format_ispresent) &
|
|
CALL mp_bcast(obj%new_format, ionode_id, comm)
|
|
CALL mp_bcast(obj%lda_plus_u_kind_ispresent, ionode_id, comm)
|
|
IF (obj%lda_plus_u_kind_ispresent) &
|
|
CALL mp_bcast(obj%lda_plus_u_kind, ionode_id, comm)
|
|
CALL mp_bcast(obj%Hubbard_Occ_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_Occ_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_Occ, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_Occ(obj%ndim_Hubbard_Occ))
|
|
DO i=1, obj%ndim_Hubbard_Occ
|
|
CALL qes_bcast_HubbardOcc(obj%Hubbard_Occ(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_U_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_U_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_U, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_U(obj%ndim_Hubbard_U))
|
|
DO i=1, obj%ndim_Hubbard_U
|
|
CALL qes_bcast_HubbardCommon(obj%Hubbard_U(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_J0_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_J0_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_J0, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_J0(obj%ndim_Hubbard_J0))
|
|
DO i=1, obj%ndim_Hubbard_J0
|
|
CALL qes_bcast_HubbardCommon(obj%Hubbard_J0(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_alpha_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_alpha_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_alpha, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_alpha(obj%ndim_Hubbard_alpha))
|
|
DO i=1, obj%ndim_Hubbard_alpha
|
|
CALL qes_bcast_HubbardCommon(obj%Hubbard_alpha(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_beta_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_beta_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_beta, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_beta(obj%ndim_Hubbard_beta))
|
|
DO i=1, obj%ndim_Hubbard_beta
|
|
CALL qes_bcast_HubbardCommon(obj%Hubbard_beta(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_J_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_J_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_J, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_J(obj%ndim_Hubbard_J))
|
|
DO i=1, obj%ndim_Hubbard_J
|
|
CALL qes_bcast_HubbardJ(obj%Hubbard_J(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%starting_ns_ispresent, ionode_id, comm)
|
|
IF (obj%starting_ns_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_starting_ns, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%starting_ns(obj%ndim_starting_ns))
|
|
DO i=1, obj%ndim_starting_ns
|
|
CALL qes_bcast_starting_ns(obj%starting_ns(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_V_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_V_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_V, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_V(obj%ndim_Hubbard_V))
|
|
DO i=1, obj%ndim_Hubbard_V
|
|
CALL qes_bcast_HubbardInterSpecieV(obj%Hubbard_V(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_ns_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_ns_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_ns, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_ns(obj%ndim_Hubbard_ns))
|
|
DO i=1, obj%ndim_Hubbard_ns
|
|
CALL qes_bcast_Hubbard_ns(obj%Hubbard_ns(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%U_projection_type_ispresent, ionode_id, comm)
|
|
IF (obj%U_projection_type_ispresent) &
|
|
CALL mp_bcast(obj%U_projection_type, ionode_id, comm)
|
|
CALL mp_bcast(obj%Hubbard_back_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_back_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_back, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_back(obj%ndim_Hubbard_back))
|
|
DO i=1, obj%ndim_Hubbard_back
|
|
CALL qes_bcast_HubbardBack(obj%Hubbard_back(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_alpha_back_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_alpha_back_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_alpha_back, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_alpha_back(obj%ndim_Hubbard_alpha_back))
|
|
DO i=1, obj%ndim_Hubbard_alpha_back
|
|
CALL qes_bcast_HubbardCommon(obj%Hubbard_alpha_back(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_ns_nc_ispresent, ionode_id, comm)
|
|
IF (obj%Hubbard_ns_nc_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_Hubbard_ns_nc, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%Hubbard_ns_nc(obj%ndim_Hubbard_ns_nc))
|
|
DO i=1, obj%ndim_Hubbard_ns_nc
|
|
CALL qes_bcast_Hubbard_ns(obj%Hubbard_ns_nc(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
!
|
|
END SUBROUTINE qes_bcast_dftU
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_HubbardCommon(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(HubbardCommon_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%specie_ispresent, ionode_id, comm)
|
|
IF (obj%specie_ispresent) &
|
|
CALL mp_bcast(obj%specie, ionode_id, comm)
|
|
CALL mp_bcast(obj%label_ispresent, ionode_id, comm)
|
|
IF (obj%label_ispresent) &
|
|
CALL mp_bcast(obj%label, ionode_id, comm)
|
|
CALL mp_bcast(obj%HubbardCommon, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_HubbardCommon
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_HubbardInterSpecieV(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(HubbardInterSpecieV_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%specie1, ionode_id, comm)
|
|
CALL mp_bcast(obj%index1, ionode_id, comm)
|
|
CALL mp_bcast(obj%label1_ispresent, ionode_id, comm)
|
|
IF (obj%label1_ispresent) &
|
|
CALL mp_bcast(obj%label1, ionode_id, comm)
|
|
CALL mp_bcast(obj%specie2, ionode_id, comm)
|
|
CALL mp_bcast(obj%index2, ionode_id, comm)
|
|
CALL mp_bcast(obj%label2_ispresent, ionode_id, comm)
|
|
IF (obj%label2_ispresent) &
|
|
CALL mp_bcast(obj%label2, ionode_id, comm)
|
|
CALL mp_bcast(obj%HubbardInterSpecieV, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_HubbardInterSpecieV
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_SiteMoment(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(SiteMoment_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%species_ispresent, ionode_id, comm)
|
|
IF (obj%species_ispresent) &
|
|
CALL mp_bcast(obj%species, ionode_id, comm)
|
|
CALL mp_bcast(obj%atom_ispresent, ionode_id, comm)
|
|
IF (obj%atom_ispresent) &
|
|
CALL mp_bcast(obj%atom, ionode_id, comm)
|
|
CALL mp_bcast(obj%charge_ispresent, ionode_id, comm)
|
|
IF (obj%charge_ispresent) &
|
|
CALL mp_bcast(obj%charge, ionode_id, comm)
|
|
CALL mp_bcast(obj%SiteMoment, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_SiteMoment
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_HubbardJ(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(HubbardJ_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%specie_ispresent, ionode_id, comm)
|
|
IF (obj%specie_ispresent) &
|
|
CALL mp_bcast(obj%specie, ionode_id, comm)
|
|
CALL mp_bcast(obj%label_ispresent, ionode_id, comm)
|
|
IF (obj%label_ispresent) &
|
|
CALL mp_bcast(obj%label, ionode_id, comm)
|
|
CALL mp_bcast(obj%HubbardJ, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_HubbardJ
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_ChannelOcc(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(ChannelOcc_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%specie_ispresent, ionode_id, comm)
|
|
IF (obj%specie_ispresent) &
|
|
CALL mp_bcast(obj%specie, ionode_id, comm)
|
|
CALL mp_bcast(obj%label_ispresent, ionode_id, comm)
|
|
IF (obj%label_ispresent) &
|
|
CALL mp_bcast(obj%label, ionode_id, comm)
|
|
CALL mp_bcast(obj%index, ionode_id, comm)
|
|
CALL mp_bcast(obj%ChannelOcc, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_ChannelOcc
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_HubbardOcc(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(HubbardOcc_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%channels, ionode_id, comm)
|
|
CALL mp_bcast(obj%specie, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_channel_occ, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%channel_occ(obj%ndim_channel_occ))
|
|
DO i=1, obj%ndim_channel_occ
|
|
CALL qes_bcast_ChannelOcc(obj%channel_occ(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_HubbardOcc
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_SitMag(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(SitMag_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%species_ispresent, ionode_id, comm)
|
|
IF (obj%species_ispresent) &
|
|
CALL mp_bcast(obj%species, ionode_id, comm)
|
|
CALL mp_bcast(obj%atom_ispresent, ionode_id, comm)
|
|
IF (obj%atom_ispresent) &
|
|
CALL mp_bcast(obj%atom, ionode_id, comm)
|
|
CALL mp_bcast(obj%charge_ispresent, ionode_id, comm)
|
|
IF (obj%charge_ispresent) &
|
|
CALL mp_bcast(obj%charge, ionode_id, comm)
|
|
CALL mp_bcast(obj%SitMag, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_SitMag
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_starting_ns(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(starting_ns_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%size, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%starting_ns(obj%size))
|
|
CALL mp_bcast(obj%starting_ns, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_starting_ns
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_Hubbard_ns(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(Hubbard_ns_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: length
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%rank, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%dims(obj%rank))
|
|
CALL mp_bcast(obj%dims, ionode_id, comm)
|
|
CALL mp_bcast(obj%order, ionode_id, comm)
|
|
IF (.NOT. ionode) THEN
|
|
length = 1
|
|
DO i=1, obj%rank
|
|
length = length * obj%dims(i)
|
|
END DO
|
|
ALLOCATE (obj%Hubbard_ns(length) )
|
|
ENDIF
|
|
CALL mp_bcast(obj%Hubbard_ns, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_Hubbard_ns
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_HubbardBack(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(HubbardBack_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%background, ionode_id, comm)
|
|
CALL mp_bcast(obj%label_ispresent, ionode_id, comm)
|
|
IF (obj%label_ispresent) &
|
|
CALL mp_bcast(obj%label, ionode_id, comm)
|
|
CALL mp_bcast(obj%species_ispresent, ionode_id, comm)
|
|
IF (obj%species_ispresent) &
|
|
CALL mp_bcast(obj%species, ionode_id, comm)
|
|
CALL mp_bcast(obj%Hubbard_U2, ionode_id, comm)
|
|
CALL mp_bcast(obj%n2_number, ionode_id, comm)
|
|
CALL mp_bcast(obj%l2_number, ionode_id, comm)
|
|
CALL mp_bcast(obj%n3_number_ispresent, ionode_id, comm)
|
|
IF (obj%n3_number_ispresent) &
|
|
CALL mp_bcast(obj%n3_number, ionode_id, comm)
|
|
CALL mp_bcast(obj%l3_number_ispresent, ionode_id, comm)
|
|
IF (obj%l3_number_ispresent) &
|
|
CALL mp_bcast(obj%l3_number, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_HubbardBack
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_vdW(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(vdW_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%vdw_corr_ispresent, ionode_id, comm)
|
|
IF (obj%vdw_corr_ispresent) &
|
|
CALL mp_bcast(obj%vdw_corr, ionode_id, comm)
|
|
CALL mp_bcast(obj%dftd3_version_ispresent, ionode_id, comm)
|
|
IF (obj%dftd3_version_ispresent) &
|
|
CALL mp_bcast(obj%dftd3_version, ionode_id, comm)
|
|
CALL mp_bcast(obj%dftd3_threebody_ispresent, ionode_id, comm)
|
|
IF (obj%dftd3_threebody_ispresent) &
|
|
CALL mp_bcast(obj%dftd3_threebody, ionode_id, comm)
|
|
CALL mp_bcast(obj%non_local_term_ispresent, ionode_id, comm)
|
|
IF (obj%non_local_term_ispresent) &
|
|
CALL mp_bcast(obj%non_local_term, ionode_id, comm)
|
|
CALL mp_bcast(obj%functional_ispresent, ionode_id, comm)
|
|
IF (obj%functional_ispresent) &
|
|
CALL mp_bcast(obj%functional, ionode_id, comm)
|
|
CALL mp_bcast(obj%total_energy_term_ispresent, ionode_id, comm)
|
|
IF (obj%total_energy_term_ispresent) &
|
|
CALL mp_bcast(obj%total_energy_term, ionode_id, comm)
|
|
CALL mp_bcast(obj%london_s6_ispresent, ionode_id, comm)
|
|
IF (obj%london_s6_ispresent) &
|
|
CALL mp_bcast(obj%london_s6, ionode_id, comm)
|
|
CALL mp_bcast(obj%ts_vdw_econv_thr_ispresent, ionode_id, comm)
|
|
IF (obj%ts_vdw_econv_thr_ispresent) &
|
|
CALL mp_bcast(obj%ts_vdw_econv_thr, ionode_id, comm)
|
|
CALL mp_bcast(obj%ts_vdw_isolated_ispresent, ionode_id, comm)
|
|
IF (obj%ts_vdw_isolated_ispresent) &
|
|
CALL mp_bcast(obj%ts_vdw_isolated, ionode_id, comm)
|
|
CALL mp_bcast(obj%london_rcut_ispresent, ionode_id, comm)
|
|
IF (obj%london_rcut_ispresent) &
|
|
CALL mp_bcast(obj%london_rcut, ionode_id, comm)
|
|
CALL mp_bcast(obj%xdm_a1_ispresent, ionode_id, comm)
|
|
IF (obj%xdm_a1_ispresent) &
|
|
CALL mp_bcast(obj%xdm_a1, ionode_id, comm)
|
|
CALL mp_bcast(obj%xdm_a2_ispresent, ionode_id, comm)
|
|
IF (obj%xdm_a2_ispresent) &
|
|
CALL mp_bcast(obj%xdm_a2, ionode_id, comm)
|
|
CALL mp_bcast(obj%london_c6_ispresent, ionode_id, comm)
|
|
IF (obj%london_c6_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_london_c6, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%london_c6(obj%ndim_london_c6))
|
|
DO i=1, obj%ndim_london_c6
|
|
CALL qes_bcast_HubbardCommon(obj%london_c6(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
!
|
|
END SUBROUTINE qes_bcast_vdW
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_spin(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(spin_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%lsda, ionode_id, comm)
|
|
CALL mp_bcast(obj%noncolin, ionode_id, comm)
|
|
CALL mp_bcast(obj%spinorbit, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_spin
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_bands(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(bands_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nbnd_ispresent, ionode_id, comm)
|
|
IF (obj%nbnd_ispresent) &
|
|
CALL mp_bcast(obj%nbnd, ionode_id, comm)
|
|
CALL mp_bcast(obj%smearing_ispresent, ionode_id, comm)
|
|
IF (obj%smearing_ispresent) &
|
|
CALL qes_bcast_smearing(obj%smearing, ionode_id, comm)
|
|
CALL mp_bcast(obj%tot_charge_ispresent, ionode_id, comm)
|
|
IF (obj%tot_charge_ispresent) &
|
|
CALL mp_bcast(obj%tot_charge, ionode_id, comm)
|
|
CALL mp_bcast(obj%tot_magnetization_ispresent, ionode_id, comm)
|
|
IF (obj%tot_magnetization_ispresent) &
|
|
CALL mp_bcast(obj%tot_magnetization, ionode_id, comm)
|
|
CALL qes_bcast_occupations(obj%occupations, ionode_id, comm)
|
|
CALL mp_bcast(obj%inputOccupations_ispresent, ionode_id, comm)
|
|
IF (obj%inputOccupations_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_inputOccupations, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%inputOccupations(obj%ndim_inputOccupations))
|
|
DO i=1, obj%ndim_inputOccupations
|
|
CALL qes_bcast_inputOccupations(obj%inputOccupations(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
!
|
|
END SUBROUTINE qes_bcast_bands
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_smearing(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(smearing_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%degauss_ispresent, ionode_id, comm)
|
|
IF (obj%degauss_ispresent) &
|
|
CALL mp_bcast(obj%degauss, ionode_id, comm)
|
|
CALL mp_bcast(obj%smearing, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_smearing
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_occupations(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(occupations_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%spin_ispresent, ionode_id, comm)
|
|
IF (obj%spin_ispresent) &
|
|
CALL mp_bcast(obj%spin, ionode_id, comm)
|
|
CALL mp_bcast(obj%occupations, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_occupations
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_basis(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(basis_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%gamma_only_ispresent, ionode_id, comm)
|
|
IF (obj%gamma_only_ispresent) &
|
|
CALL mp_bcast(obj%gamma_only, ionode_id, comm)
|
|
CALL mp_bcast(obj%ecutwfc, ionode_id, comm)
|
|
CALL mp_bcast(obj%ecutrho_ispresent, ionode_id, comm)
|
|
IF (obj%ecutrho_ispresent) &
|
|
CALL mp_bcast(obj%ecutrho, ionode_id, comm)
|
|
CALL mp_bcast(obj%fft_grid_ispresent, ionode_id, comm)
|
|
IF (obj%fft_grid_ispresent) &
|
|
CALL qes_bcast_basisSetItem(obj%fft_grid, ionode_id, comm)
|
|
CALL mp_bcast(obj%fft_smooth_ispresent, ionode_id, comm)
|
|
IF (obj%fft_smooth_ispresent) &
|
|
CALL qes_bcast_basisSetItem(obj%fft_smooth, ionode_id, comm)
|
|
CALL mp_bcast(obj%fft_box_ispresent, ionode_id, comm)
|
|
IF (obj%fft_box_ispresent) &
|
|
CALL qes_bcast_basisSetItem(obj%fft_box, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_basis
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_basis_set(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(basis_set_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%gamma_only_ispresent, ionode_id, comm)
|
|
IF (obj%gamma_only_ispresent) &
|
|
CALL mp_bcast(obj%gamma_only, ionode_id, comm)
|
|
CALL mp_bcast(obj%ecutwfc, ionode_id, comm)
|
|
CALL mp_bcast(obj%ecutrho_ispresent, ionode_id, comm)
|
|
IF (obj%ecutrho_ispresent) &
|
|
CALL mp_bcast(obj%ecutrho, ionode_id, comm)
|
|
CALL qes_bcast_basisSetItem(obj%fft_grid, ionode_id, comm)
|
|
CALL mp_bcast(obj%fft_smooth_ispresent, ionode_id, comm)
|
|
IF (obj%fft_smooth_ispresent) &
|
|
CALL qes_bcast_basisSetItem(obj%fft_smooth, ionode_id, comm)
|
|
CALL mp_bcast(obj%fft_box_ispresent, ionode_id, comm)
|
|
IF (obj%fft_box_ispresent) &
|
|
CALL qes_bcast_basisSetItem(obj%fft_box, ionode_id, comm)
|
|
CALL mp_bcast(obj%ngm, ionode_id, comm)
|
|
CALL mp_bcast(obj%ngms_ispresent, ionode_id, comm)
|
|
IF (obj%ngms_ispresent) &
|
|
CALL mp_bcast(obj%ngms, ionode_id, comm)
|
|
CALL mp_bcast(obj%npwx, ionode_id, comm)
|
|
CALL qes_bcast_reciprocal_lattice(obj%reciprocal_lattice, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_basis_set
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_basisSetItem(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(basisSetItem_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nr1_ispresent, ionode_id, comm)
|
|
IF (obj%nr1_ispresent) &
|
|
CALL mp_bcast(obj%nr1, ionode_id, comm)
|
|
CALL mp_bcast(obj%nr2_ispresent, ionode_id, comm)
|
|
IF (obj%nr2_ispresent) &
|
|
CALL mp_bcast(obj%nr2, ionode_id, comm)
|
|
CALL mp_bcast(obj%nr3_ispresent, ionode_id, comm)
|
|
IF (obj%nr3_ispresent) &
|
|
CALL mp_bcast(obj%nr3, ionode_id, comm)
|
|
CALL mp_bcast(obj%basisSetItem, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_basisSetItem
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_reciprocal_lattice(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(reciprocal_lattice_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%b1, ionode_id, comm)
|
|
CALL mp_bcast(obj%b2, ionode_id, comm)
|
|
CALL mp_bcast(obj%b3, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_reciprocal_lattice
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_electron_control(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(electron_control_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%diagonalization, ionode_id, comm)
|
|
CALL mp_bcast(obj%mixing_mode, ionode_id, comm)
|
|
CALL mp_bcast(obj%mixing_beta, ionode_id, comm)
|
|
CALL mp_bcast(obj%conv_thr, ionode_id, comm)
|
|
CALL mp_bcast(obj%mixing_ndim, ionode_id, comm)
|
|
CALL mp_bcast(obj%max_nstep, ionode_id, comm)
|
|
CALL mp_bcast(obj%exx_nstep_ispresent, ionode_id, comm)
|
|
IF (obj%exx_nstep_ispresent) &
|
|
CALL mp_bcast(obj%exx_nstep, ionode_id, comm)
|
|
CALL mp_bcast(obj%real_space_q_ispresent, ionode_id, comm)
|
|
IF (obj%real_space_q_ispresent) &
|
|
CALL mp_bcast(obj%real_space_q, ionode_id, comm)
|
|
CALL mp_bcast(obj%real_space_beta_ispresent, ionode_id, comm)
|
|
IF (obj%real_space_beta_ispresent) &
|
|
CALL mp_bcast(obj%real_space_beta, ionode_id, comm)
|
|
CALL mp_bcast(obj%tq_smoothing, ionode_id, comm)
|
|
CALL mp_bcast(obj%tbeta_smoothing, ionode_id, comm)
|
|
CALL mp_bcast(obj%diago_thr_init, ionode_id, comm)
|
|
CALL mp_bcast(obj%diago_full_acc, ionode_id, comm)
|
|
CALL mp_bcast(obj%diago_cg_maxiter_ispresent, ionode_id, comm)
|
|
IF (obj%diago_cg_maxiter_ispresent) &
|
|
CALL mp_bcast(obj%diago_cg_maxiter, ionode_id, comm)
|
|
CALL mp_bcast(obj%diago_ppcg_maxiter_ispresent, ionode_id, comm)
|
|
IF (obj%diago_ppcg_maxiter_ispresent) &
|
|
CALL mp_bcast(obj%diago_ppcg_maxiter, ionode_id, comm)
|
|
CALL mp_bcast(obj%diago_david_ndim_ispresent, ionode_id, comm)
|
|
IF (obj%diago_david_ndim_ispresent) &
|
|
CALL mp_bcast(obj%diago_david_ndim, ionode_id, comm)
|
|
CALL mp_bcast(obj%diago_rmm_ndim_ispresent, ionode_id, comm)
|
|
IF (obj%diago_rmm_ndim_ispresent) &
|
|
CALL mp_bcast(obj%diago_rmm_ndim, ionode_id, comm)
|
|
CALL mp_bcast(obj%diago_gs_nblock_ispresent, ionode_id, comm)
|
|
IF (obj%diago_gs_nblock_ispresent) &
|
|
CALL mp_bcast(obj%diago_gs_nblock, ionode_id, comm)
|
|
CALL mp_bcast(obj%diago_rmm_conv_ispresent, ionode_id, comm)
|
|
IF (obj%diago_rmm_conv_ispresent) &
|
|
CALL mp_bcast(obj%diago_rmm_conv, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_electron_control
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_fcp(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(fcp_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%fcp_mu_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_mu_ispresent) &
|
|
CALL mp_bcast(obj%fcp_mu, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_dynamics_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_dynamics_ispresent) &
|
|
CALL mp_bcast(obj%fcp_dynamics, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_conv_thr_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_conv_thr_ispresent) &
|
|
CALL mp_bcast(obj%fcp_conv_thr, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_ndiis_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_ndiis_ispresent) &
|
|
CALL mp_bcast(obj%fcp_ndiis, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_rdiis_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_rdiis_ispresent) &
|
|
CALL mp_bcast(obj%fcp_rdiis, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_mass_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_mass_ispresent) &
|
|
CALL mp_bcast(obj%fcp_mass, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_velocity_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_velocity_ispresent) &
|
|
CALL mp_bcast(obj%fcp_velocity, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_temperature_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_temperature_ispresent) &
|
|
CALL mp_bcast(obj%fcp_temperature, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_tempw_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_tempw_ispresent) &
|
|
CALL mp_bcast(obj%fcp_tempw, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_tolp_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_tolp_ispresent) &
|
|
CALL mp_bcast(obj%fcp_tolp, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_delta_t_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_delta_t_ispresent) &
|
|
CALL mp_bcast(obj%fcp_delta_t, ionode_id, comm)
|
|
CALL mp_bcast(obj%fcp_nraise_ispresent, ionode_id, comm)
|
|
IF (obj%fcp_nraise_ispresent) &
|
|
CALL mp_bcast(obj%fcp_nraise, ionode_id, comm)
|
|
CALL mp_bcast(obj%freeze_all_atoms_ispresent, ionode_id, comm)
|
|
IF (obj%freeze_all_atoms_ispresent) &
|
|
CALL mp_bcast(obj%freeze_all_atoms, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_fcp
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_rism(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(rism_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nsolv, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_solute, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%solute(obj%ndim_solute))
|
|
DO i=1, obj%ndim_solute
|
|
CALL qes_bcast_solute(obj%solute(i), ionode_id, comm)
|
|
ENDDO
|
|
CALL mp_bcast(obj%closure_ispresent, ionode_id, comm)
|
|
IF (obj%closure_ispresent) &
|
|
CALL mp_bcast(obj%closure, ionode_id, comm)
|
|
CALL mp_bcast(obj%tempv_ispresent, ionode_id, comm)
|
|
IF (obj%tempv_ispresent) &
|
|
CALL mp_bcast(obj%tempv, ionode_id, comm)
|
|
CALL mp_bcast(obj%ecutsolv_ispresent, ionode_id, comm)
|
|
IF (obj%ecutsolv_ispresent) &
|
|
CALL mp_bcast(obj%ecutsolv, ionode_id, comm)
|
|
CALL mp_bcast(obj%rmax_lj_ispresent, ionode_id, comm)
|
|
IF (obj%rmax_lj_ispresent) &
|
|
CALL mp_bcast(obj%rmax_lj, ionode_id, comm)
|
|
CALL mp_bcast(obj%rmax1d_ispresent, ionode_id, comm)
|
|
IF (obj%rmax1d_ispresent) &
|
|
CALL mp_bcast(obj%rmax1d, ionode_id, comm)
|
|
CALL mp_bcast(obj%starting1d_ispresent, ionode_id, comm)
|
|
IF (obj%starting1d_ispresent) &
|
|
CALL mp_bcast(obj%starting1d, ionode_id, comm)
|
|
CALL mp_bcast(obj%starting3d_ispresent, ionode_id, comm)
|
|
IF (obj%starting3d_ispresent) &
|
|
CALL mp_bcast(obj%starting3d, ionode_id, comm)
|
|
CALL mp_bcast(obj%smear1d_ispresent, ionode_id, comm)
|
|
IF (obj%smear1d_ispresent) &
|
|
CALL mp_bcast(obj%smear1d, ionode_id, comm)
|
|
CALL mp_bcast(obj%smear3d_ispresent, ionode_id, comm)
|
|
IF (obj%smear3d_ispresent) &
|
|
CALL mp_bcast(obj%smear3d, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism1d_maxstep_ispresent, ionode_id, comm)
|
|
IF (obj%rism1d_maxstep_ispresent) &
|
|
CALL mp_bcast(obj%rism1d_maxstep, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism3d_maxstep_ispresent, ionode_id, comm)
|
|
IF (obj%rism3d_maxstep_ispresent) &
|
|
CALL mp_bcast(obj%rism3d_maxstep, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism1d_conv_thr_ispresent, ionode_id, comm)
|
|
IF (obj%rism1d_conv_thr_ispresent) &
|
|
CALL mp_bcast(obj%rism1d_conv_thr, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism3d_conv_thr_ispresent, ionode_id, comm)
|
|
IF (obj%rism3d_conv_thr_ispresent) &
|
|
CALL mp_bcast(obj%rism3d_conv_thr, ionode_id, comm)
|
|
CALL mp_bcast(obj%mdiis1d_size_ispresent, ionode_id, comm)
|
|
IF (obj%mdiis1d_size_ispresent) &
|
|
CALL mp_bcast(obj%mdiis1d_size, ionode_id, comm)
|
|
CALL mp_bcast(obj%mdiis3d_size_ispresent, ionode_id, comm)
|
|
IF (obj%mdiis3d_size_ispresent) &
|
|
CALL mp_bcast(obj%mdiis3d_size, ionode_id, comm)
|
|
CALL mp_bcast(obj%mdiis1d_step_ispresent, ionode_id, comm)
|
|
IF (obj%mdiis1d_step_ispresent) &
|
|
CALL mp_bcast(obj%mdiis1d_step, ionode_id, comm)
|
|
CALL mp_bcast(obj%mdiis3d_step_ispresent, ionode_id, comm)
|
|
IF (obj%mdiis3d_step_ispresent) &
|
|
CALL mp_bcast(obj%mdiis3d_step, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism1d_bond_width_ispresent, ionode_id, comm)
|
|
IF (obj%rism1d_bond_width_ispresent) &
|
|
CALL mp_bcast(obj%rism1d_bond_width, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism1d_dielectric_ispresent, ionode_id, comm)
|
|
IF (obj%rism1d_dielectric_ispresent) &
|
|
CALL mp_bcast(obj%rism1d_dielectric, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism1d_molesize_ispresent, ionode_id, comm)
|
|
IF (obj%rism1d_molesize_ispresent) &
|
|
CALL mp_bcast(obj%rism1d_molesize, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism1d_nproc_ispresent, ionode_id, comm)
|
|
IF (obj%rism1d_nproc_ispresent) &
|
|
CALL mp_bcast(obj%rism1d_nproc, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism1d_nproc_switch_ispresent, ionode_id, comm)
|
|
IF (obj%rism1d_nproc_switch_ispresent) &
|
|
CALL mp_bcast(obj%rism1d_nproc_switch, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism3d_conv_level_ispresent, ionode_id, comm)
|
|
IF (obj%rism3d_conv_level_ispresent) &
|
|
CALL mp_bcast(obj%rism3d_conv_level, ionode_id, comm)
|
|
CALL mp_bcast(obj%rism3d_planar_average_ispresent, ionode_id, comm)
|
|
IF (obj%rism3d_planar_average_ispresent) &
|
|
CALL mp_bcast(obj%rism3d_planar_average, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_nfit_ispresent, ionode_id, comm)
|
|
IF (obj%laue_nfit_ispresent) &
|
|
CALL mp_bcast(obj%laue_nfit, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_expand_right_ispresent, ionode_id, comm)
|
|
IF (obj%laue_expand_right_ispresent) &
|
|
CALL mp_bcast(obj%laue_expand_right, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_expand_left_ispresent, ionode_id, comm)
|
|
IF (obj%laue_expand_left_ispresent) &
|
|
CALL mp_bcast(obj%laue_expand_left, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_starting_right_ispresent, ionode_id, comm)
|
|
IF (obj%laue_starting_right_ispresent) &
|
|
CALL mp_bcast(obj%laue_starting_right, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_starting_left_ispresent, ionode_id, comm)
|
|
IF (obj%laue_starting_left_ispresent) &
|
|
CALL mp_bcast(obj%laue_starting_left, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_buffer_right_ispresent, ionode_id, comm)
|
|
IF (obj%laue_buffer_right_ispresent) &
|
|
CALL mp_bcast(obj%laue_buffer_right, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_buffer_right_solu_ispresent, ionode_id, comm)
|
|
IF (obj%laue_buffer_right_solu_ispresent) &
|
|
CALL mp_bcast(obj%laue_buffer_right_solu, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_buffer_right_solv_ispresent, ionode_id, comm)
|
|
IF (obj%laue_buffer_right_solv_ispresent) &
|
|
CALL mp_bcast(obj%laue_buffer_right_solv, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_buffer_left_ispresent, ionode_id, comm)
|
|
IF (obj%laue_buffer_left_ispresent) &
|
|
CALL mp_bcast(obj%laue_buffer_left, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_buffer_left_solu_ispresent, ionode_id, comm)
|
|
IF (obj%laue_buffer_left_solu_ispresent) &
|
|
CALL mp_bcast(obj%laue_buffer_left_solu, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_buffer_left_solv_ispresent, ionode_id, comm)
|
|
IF (obj%laue_buffer_left_solv_ispresent) &
|
|
CALL mp_bcast(obj%laue_buffer_left_solv, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_both_hands_ispresent, ionode_id, comm)
|
|
IF (obj%laue_both_hands_ispresent) &
|
|
CALL mp_bcast(obj%laue_both_hands, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_reference_ispresent, ionode_id, comm)
|
|
IF (obj%laue_reference_ispresent) &
|
|
CALL mp_bcast(obj%laue_reference, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_wall_ispresent, ionode_id, comm)
|
|
IF (obj%laue_wall_ispresent) &
|
|
CALL mp_bcast(obj%laue_wall, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_wall_z_ispresent, ionode_id, comm)
|
|
IF (obj%laue_wall_z_ispresent) &
|
|
CALL mp_bcast(obj%laue_wall_z, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_wall_rho_ispresent, ionode_id, comm)
|
|
IF (obj%laue_wall_rho_ispresent) &
|
|
CALL mp_bcast(obj%laue_wall_rho, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_wall_epsilon_ispresent, ionode_id, comm)
|
|
IF (obj%laue_wall_epsilon_ispresent) &
|
|
CALL mp_bcast(obj%laue_wall_epsilon, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_wall_sigma_ispresent, ionode_id, comm)
|
|
IF (obj%laue_wall_sigma_ispresent) &
|
|
CALL mp_bcast(obj%laue_wall_sigma, ionode_id, comm)
|
|
CALL mp_bcast(obj%laue_wall_lj6_ispresent, ionode_id, comm)
|
|
IF (obj%laue_wall_lj6_ispresent) &
|
|
CALL mp_bcast(obj%laue_wall_lj6, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_rism
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_solute(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(solute_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%solute_lj, ionode_id, comm)
|
|
CALL mp_bcast(obj%epsilon, ionode_id, comm)
|
|
CALL mp_bcast(obj%sigma, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_solute
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_solvent(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(solvent_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%label, ionode_id, comm)
|
|
CALL mp_bcast(obj%molec_file, ionode_id, comm)
|
|
CALL mp_bcast(obj%density1, ionode_id, comm)
|
|
CALL mp_bcast(obj%density2_ispresent, ionode_id, comm)
|
|
IF (obj%density2_ispresent) &
|
|
CALL mp_bcast(obj%density2, ionode_id, comm)
|
|
CALL mp_bcast(obj%unit_ispresent, ionode_id, comm)
|
|
IF (obj%unit_ispresent) &
|
|
CALL mp_bcast(obj%unit, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_solvent
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_k_points_IBZ(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(k_points_IBZ_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%monkhorst_pack_ispresent, ionode_id, comm)
|
|
IF (obj%monkhorst_pack_ispresent) &
|
|
CALL qes_bcast_monkhorst_pack(obj%monkhorst_pack, ionode_id, comm)
|
|
CALL mp_bcast(obj%nk_ispresent, ionode_id, comm)
|
|
IF (obj%nk_ispresent) &
|
|
CALL mp_bcast(obj%nk, ionode_id, comm)
|
|
CALL mp_bcast(obj%k_point_ispresent, ionode_id, comm)
|
|
IF (obj%k_point_ispresent) THEN
|
|
CALL mp_bcast(obj%ndim_k_point, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%k_point(obj%ndim_k_point))
|
|
DO i=1, obj%ndim_k_point
|
|
CALL qes_bcast_k_point(obj%k_point(i), ionode_id, comm)
|
|
ENDDO
|
|
ENDIF
|
|
!
|
|
END SUBROUTINE qes_bcast_k_points_IBZ
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_monkhorst_pack(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(monkhorst_pack_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nk1_ispresent, ionode_id, comm)
|
|
IF (obj%nk1_ispresent) &
|
|
CALL mp_bcast(obj%nk1, ionode_id, comm)
|
|
CALL mp_bcast(obj%nk2_ispresent, ionode_id, comm)
|
|
IF (obj%nk2_ispresent) &
|
|
CALL mp_bcast(obj%nk2, ionode_id, comm)
|
|
CALL mp_bcast(obj%nk3_ispresent, ionode_id, comm)
|
|
IF (obj%nk3_ispresent) &
|
|
CALL mp_bcast(obj%nk3, ionode_id, comm)
|
|
CALL mp_bcast(obj%k1_ispresent, ionode_id, comm)
|
|
IF (obj%k1_ispresent) &
|
|
CALL mp_bcast(obj%k1, ionode_id, comm)
|
|
CALL mp_bcast(obj%k2_ispresent, ionode_id, comm)
|
|
IF (obj%k2_ispresent) &
|
|
CALL mp_bcast(obj%k2, ionode_id, comm)
|
|
CALL mp_bcast(obj%k3_ispresent, ionode_id, comm)
|
|
IF (obj%k3_ispresent) &
|
|
CALL mp_bcast(obj%k3, ionode_id, comm)
|
|
CALL mp_bcast(obj%monkhorst_pack, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_monkhorst_pack
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_k_point(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(k_point_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%weight_ispresent, ionode_id, comm)
|
|
IF (obj%weight_ispresent) &
|
|
CALL mp_bcast(obj%weight, ionode_id, comm)
|
|
CALL mp_bcast(obj%label_ispresent, ionode_id, comm)
|
|
IF (obj%label_ispresent) &
|
|
CALL mp_bcast(obj%label, ionode_id, comm)
|
|
CALL mp_bcast(obj%k_point, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_k_point
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_ion_control(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(ion_control_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ion_dynamics, ionode_id, comm)
|
|
CALL mp_bcast(obj%upscale_ispresent, ionode_id, comm)
|
|
IF (obj%upscale_ispresent) &
|
|
CALL mp_bcast(obj%upscale, ionode_id, comm)
|
|
CALL mp_bcast(obj%remove_rigid_rot_ispresent, ionode_id, comm)
|
|
IF (obj%remove_rigid_rot_ispresent) &
|
|
CALL mp_bcast(obj%remove_rigid_rot, ionode_id, comm)
|
|
CALL mp_bcast(obj%refold_pos_ispresent, ionode_id, comm)
|
|
IF (obj%refold_pos_ispresent) &
|
|
CALL mp_bcast(obj%refold_pos, ionode_id, comm)
|
|
CALL mp_bcast(obj%bfgs_ispresent, ionode_id, comm)
|
|
IF (obj%bfgs_ispresent) &
|
|
CALL qes_bcast_bfgs(obj%bfgs, ionode_id, comm)
|
|
CALL mp_bcast(obj%md_ispresent, ionode_id, comm)
|
|
IF (obj%md_ispresent) &
|
|
CALL qes_bcast_md(obj%md, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_ion_control
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_bfgs(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(bfgs_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ndim, ionode_id, comm)
|
|
CALL mp_bcast(obj%trust_radius_min, ionode_id, comm)
|
|
CALL mp_bcast(obj%trust_radius_max, ionode_id, comm)
|
|
CALL mp_bcast(obj%trust_radius_init, ionode_id, comm)
|
|
CALL mp_bcast(obj%w1, ionode_id, comm)
|
|
CALL mp_bcast(obj%w2, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_bfgs
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_md(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(md_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%pot_extrapolation, ionode_id, comm)
|
|
CALL mp_bcast(obj%wfc_extrapolation, ionode_id, comm)
|
|
CALL mp_bcast(obj%ion_temperature, ionode_id, comm)
|
|
CALL mp_bcast(obj%timestep, ionode_id, comm)
|
|
CALL mp_bcast(obj%tempw, ionode_id, comm)
|
|
CALL mp_bcast(obj%tolp, ionode_id, comm)
|
|
CALL mp_bcast(obj%deltaT, ionode_id, comm)
|
|
CALL mp_bcast(obj%nraise, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_md
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cell_control(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cell_control_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%cell_dynamics, ionode_id, comm)
|
|
CALL mp_bcast(obj%pressure, ionode_id, comm)
|
|
CALL mp_bcast(obj%wmass_ispresent, ionode_id, comm)
|
|
IF (obj%wmass_ispresent) &
|
|
CALL mp_bcast(obj%wmass, ionode_id, comm)
|
|
CALL mp_bcast(obj%cell_factor_ispresent, ionode_id, comm)
|
|
IF (obj%cell_factor_ispresent) &
|
|
CALL mp_bcast(obj%cell_factor, ionode_id, comm)
|
|
CALL mp_bcast(obj%cell_do_free_ispresent, ionode_id, comm)
|
|
IF (obj%cell_do_free_ispresent) &
|
|
CALL mp_bcast(obj%cell_do_free, ionode_id, comm)
|
|
CALL mp_bcast(obj%fix_volume_ispresent, ionode_id, comm)
|
|
IF (obj%fix_volume_ispresent) &
|
|
CALL mp_bcast(obj%fix_volume, ionode_id, comm)
|
|
CALL mp_bcast(obj%fix_area_ispresent, ionode_id, comm)
|
|
IF (obj%fix_area_ispresent) &
|
|
CALL mp_bcast(obj%fix_area, ionode_id, comm)
|
|
CALL mp_bcast(obj%isotropic_ispresent, ionode_id, comm)
|
|
IF (obj%isotropic_ispresent) &
|
|
CALL mp_bcast(obj%isotropic, ionode_id, comm)
|
|
CALL mp_bcast(obj%free_cell_ispresent, ionode_id, comm)
|
|
IF (obj%free_cell_ispresent) &
|
|
CALL qes_bcast_integerMatrix(obj%free_cell, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cell_control
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_symmetry_flags(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(symmetry_flags_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nosym, ionode_id, comm)
|
|
CALL mp_bcast(obj%nosym_evc, ionode_id, comm)
|
|
CALL mp_bcast(obj%noinv, ionode_id, comm)
|
|
CALL mp_bcast(obj%no_t_rev, ionode_id, comm)
|
|
CALL mp_bcast(obj%force_symmorphic, ionode_id, comm)
|
|
CALL mp_bcast(obj%use_all_frac, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_symmetry_flags
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_boundary_conditions(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(boundary_conditions_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%assume_isolated, ionode_id, comm)
|
|
CALL mp_bcast(obj%esm_ispresent, ionode_id, comm)
|
|
IF (obj%esm_ispresent) &
|
|
CALL qes_bcast_esm(obj%esm, ionode_id, comm)
|
|
CALL mp_bcast(obj%gcscf_ispresent, ionode_id, comm)
|
|
IF (obj%gcscf_ispresent) &
|
|
CALL qes_bcast_gcscf(obj%gcscf, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_boundary_conditions
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_esm(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(esm_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%bc, ionode_id, comm)
|
|
CALL mp_bcast(obj%nfit_ispresent, ionode_id, comm)
|
|
IF (obj%nfit_ispresent) &
|
|
CALL mp_bcast(obj%nfit, ionode_id, comm)
|
|
CALL mp_bcast(obj%w_ispresent, ionode_id, comm)
|
|
IF (obj%w_ispresent) &
|
|
CALL mp_bcast(obj%w, ionode_id, comm)
|
|
CALL mp_bcast(obj%efield_ispresent, ionode_id, comm)
|
|
IF (obj%efield_ispresent) &
|
|
CALL mp_bcast(obj%efield, ionode_id, comm)
|
|
CALL mp_bcast(obj%a_ispresent, ionode_id, comm)
|
|
IF (obj%a_ispresent) &
|
|
CALL mp_bcast(obj%a, ionode_id, comm)
|
|
CALL mp_bcast(obj%zb_ispresent, ionode_id, comm)
|
|
IF (obj%zb_ispresent) &
|
|
CALL mp_bcast(obj%zb, ionode_id, comm)
|
|
CALL mp_bcast(obj%debug_ispresent, ionode_id, comm)
|
|
IF (obj%debug_ispresent) &
|
|
CALL mp_bcast(obj%debug, ionode_id, comm)
|
|
CALL mp_bcast(obj%debug_gpmax_ispresent, ionode_id, comm)
|
|
IF (obj%debug_gpmax_ispresent) &
|
|
CALL mp_bcast(obj%debug_gpmax, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_esm
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_gcscf(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(gcscf_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ignore_mun_ispresent, ionode_id, comm)
|
|
IF (obj%ignore_mun_ispresent) &
|
|
CALL mp_bcast(obj%ignore_mun, ionode_id, comm)
|
|
CALL mp_bcast(obj%mu_ispresent, ionode_id, comm)
|
|
IF (obj%mu_ispresent) &
|
|
CALL mp_bcast(obj%mu, ionode_id, comm)
|
|
CALL mp_bcast(obj%conv_thr_ispresent, ionode_id, comm)
|
|
IF (obj%conv_thr_ispresent) &
|
|
CALL mp_bcast(obj%conv_thr, ionode_id, comm)
|
|
CALL mp_bcast(obj%gk_ispresent, ionode_id, comm)
|
|
IF (obj%gk_ispresent) &
|
|
CALL mp_bcast(obj%gk, ionode_id, comm)
|
|
CALL mp_bcast(obj%gh_ispresent, ionode_id, comm)
|
|
IF (obj%gh_ispresent) &
|
|
CALL mp_bcast(obj%gh, ionode_id, comm)
|
|
CALL mp_bcast(obj%beta_ispresent, ionode_id, comm)
|
|
IF (obj%beta_ispresent) &
|
|
CALL mp_bcast(obj%beta, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_gcscf
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_solvents(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(solvents_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ndim_solvent, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%solvent(obj%ndim_solvent))
|
|
DO i=1, obj%ndim_solvent
|
|
CALL qes_bcast_solvent(obj%solvent(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_solvents
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_ekin_functional(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(ekin_functional_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ecfixed, ionode_id, comm)
|
|
CALL mp_bcast(obj%qcutz, ionode_id, comm)
|
|
CALL mp_bcast(obj%q2sigma, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_ekin_functional
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_spin_constraints(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(spin_constraints_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%spin_constraints, ionode_id, comm)
|
|
CALL mp_bcast(obj%lagrange_multiplier, ionode_id, comm)
|
|
CALL mp_bcast(obj%target_magnetization_ispresent, ionode_id, comm)
|
|
IF (obj%target_magnetization_ispresent) &
|
|
CALL mp_bcast(obj%target_magnetization, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_spin_constraints
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_electric_field(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(electric_field_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%electric_potential, ionode_id, comm)
|
|
CALL mp_bcast(obj%dipole_correction_ispresent, ionode_id, comm)
|
|
IF (obj%dipole_correction_ispresent) &
|
|
CALL mp_bcast(obj%dipole_correction, ionode_id, comm)
|
|
CALL mp_bcast(obj%gate_settings_ispresent, ionode_id, comm)
|
|
IF (obj%gate_settings_ispresent) &
|
|
CALL qes_bcast_gate_settings(obj%gate_settings, ionode_id, comm)
|
|
CALL mp_bcast(obj%electric_field_direction_ispresent, ionode_id, comm)
|
|
IF (obj%electric_field_direction_ispresent) &
|
|
CALL mp_bcast(obj%electric_field_direction, ionode_id, comm)
|
|
CALL mp_bcast(obj%potential_max_position_ispresent, ionode_id, comm)
|
|
IF (obj%potential_max_position_ispresent) &
|
|
CALL mp_bcast(obj%potential_max_position, ionode_id, comm)
|
|
CALL mp_bcast(obj%potential_decrease_width_ispresent, ionode_id, comm)
|
|
IF (obj%potential_decrease_width_ispresent) &
|
|
CALL mp_bcast(obj%potential_decrease_width, ionode_id, comm)
|
|
CALL mp_bcast(obj%electric_field_amplitude_ispresent, ionode_id, comm)
|
|
IF (obj%electric_field_amplitude_ispresent) &
|
|
CALL mp_bcast(obj%electric_field_amplitude, ionode_id, comm)
|
|
CALL mp_bcast(obj%electric_field_vector_ispresent, ionode_id, comm)
|
|
IF (obj%electric_field_vector_ispresent) &
|
|
CALL mp_bcast(obj%electric_field_vector, ionode_id, comm)
|
|
CALL mp_bcast(obj%nk_per_string_ispresent, ionode_id, comm)
|
|
IF (obj%nk_per_string_ispresent) &
|
|
CALL mp_bcast(obj%nk_per_string, ionode_id, comm)
|
|
CALL mp_bcast(obj%n_berry_cycles_ispresent, ionode_id, comm)
|
|
IF (obj%n_berry_cycles_ispresent) &
|
|
CALL mp_bcast(obj%n_berry_cycles, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_electric_field
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_gate_settings(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(gate_settings_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%use_gate, ionode_id, comm)
|
|
CALL mp_bcast(obj%zgate_ispresent, ionode_id, comm)
|
|
IF (obj%zgate_ispresent) &
|
|
CALL mp_bcast(obj%zgate, ionode_id, comm)
|
|
CALL mp_bcast(obj%relaxz_ispresent, ionode_id, comm)
|
|
IF (obj%relaxz_ispresent) &
|
|
CALL mp_bcast(obj%relaxz, ionode_id, comm)
|
|
CALL mp_bcast(obj%block_ispresent, ionode_id, comm)
|
|
IF (obj%block_ispresent) &
|
|
CALL mp_bcast(obj%block, ionode_id, comm)
|
|
CALL mp_bcast(obj%block_1_ispresent, ionode_id, comm)
|
|
IF (obj%block_1_ispresent) &
|
|
CALL mp_bcast(obj%block_1, ionode_id, comm)
|
|
CALL mp_bcast(obj%block_2_ispresent, ionode_id, comm)
|
|
IF (obj%block_2_ispresent) &
|
|
CALL mp_bcast(obj%block_2, ionode_id, comm)
|
|
CALL mp_bcast(obj%block_height_ispresent, ionode_id, comm)
|
|
IF (obj%block_height_ispresent) &
|
|
CALL mp_bcast(obj%block_height, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_gate_settings
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_atomic_constraints(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(atomic_constraints_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%num_of_constraints, ionode_id, comm)
|
|
CALL mp_bcast(obj%tolerance, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_atomic_constraint, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%atomic_constraint(obj%ndim_atomic_constraint))
|
|
DO i=1, obj%ndim_atomic_constraint
|
|
CALL qes_bcast_atomic_constraint(obj%atomic_constraint(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_atomic_constraints
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_atomic_constraint(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(atomic_constraint_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%constr_parms, ionode_id, comm)
|
|
CALL mp_bcast(obj%constr_type, ionode_id, comm)
|
|
CALL mp_bcast(obj%constr_target_ispresent, ionode_id, comm)
|
|
IF (obj%constr_target_ispresent) &
|
|
CALL mp_bcast(obj%constr_target, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_atomic_constraint
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_inputOccupations(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(inputOccupations_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%size, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%inputOccupations(obj%size))
|
|
CALL mp_bcast(obj%inputOccupations, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_inputOccupations
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_outputElectricField(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(outputElectricField_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%BerryPhase_ispresent, ionode_id, comm)
|
|
IF (obj%BerryPhase_ispresent) &
|
|
CALL qes_bcast_BerryPhaseOutput(obj%BerryPhase, ionode_id, comm)
|
|
CALL mp_bcast(obj%finiteElectricFieldInfo_ispresent, ionode_id, comm)
|
|
IF (obj%finiteElectricFieldInfo_ispresent) &
|
|
CALL qes_bcast_finiteFieldOut(obj%finiteElectricFieldInfo, ionode_id, comm)
|
|
CALL mp_bcast(obj%sawtoothEnergy_ispresent, ionode_id, comm)
|
|
IF (obj%sawtoothEnergy_ispresent) &
|
|
CALL qes_bcast_sawtoothEnergy(obj%sawtoothEnergy, ionode_id, comm)
|
|
CALL mp_bcast(obj%dipoleInfo_ispresent, ionode_id, comm)
|
|
IF (obj%dipoleInfo_ispresent) &
|
|
CALL qes_bcast_dipoleOutput(obj%dipoleInfo, ionode_id, comm)
|
|
CALL mp_bcast(obj%gateInfo_ispresent, ionode_id, comm)
|
|
IF (obj%gateInfo_ispresent) &
|
|
CALL qes_bcast_gateInfo(obj%gateInfo, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_outputElectricField
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_BerryPhaseOutput(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(BerryPhaseOutput_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL qes_bcast_polarization(obj%totalPolarization, ionode_id, comm)
|
|
CALL qes_bcast_phase(obj%totalPhase, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_ionicPolarization, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%ionicPolarization(obj%ndim_ionicPolarization))
|
|
DO i=1, obj%ndim_ionicPolarization
|
|
CALL qes_bcast_ionicPolarization(obj%ionicPolarization(i), ionode_id, comm)
|
|
ENDDO
|
|
CALL mp_bcast(obj%ndim_electronicPolarization, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%electronicPolarization(obj%ndim_electronicPolarization))
|
|
DO i=1, obj%ndim_electronicPolarization
|
|
CALL qes_bcast_electronicPolarization(obj%electronicPolarization(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_BerryPhaseOutput
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_sawtoothEnergy(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(sawtoothEnergy_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%eamp_ispresent, ionode_id, comm)
|
|
IF (obj%eamp_ispresent) &
|
|
CALL mp_bcast(obj%eamp, ionode_id, comm)
|
|
CALL mp_bcast(obj%eopreg_ispresent, ionode_id, comm)
|
|
IF (obj%eopreg_ispresent) &
|
|
CALL mp_bcast(obj%eopreg, ionode_id, comm)
|
|
CALL mp_bcast(obj%emaxpos_ispresent, ionode_id, comm)
|
|
IF (obj%emaxpos_ispresent) &
|
|
CALL mp_bcast(obj%emaxpos, ionode_id, comm)
|
|
CALL mp_bcast(obj%edir_ispresent, ionode_id, comm)
|
|
IF (obj%edir_ispresent) &
|
|
CALL mp_bcast(obj%edir, ionode_id, comm)
|
|
CALL mp_bcast(obj%sawtoothEnergy, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_sawtoothEnergy
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_dipoleOutput(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(dipoleOutput_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%idir, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%dipole, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%ion_dipole, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%elec_dipole, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%dipoleField, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%potentialAmp, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%totalLength, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_dipoleOutput
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_finiteFieldOut(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(finiteFieldOut_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%electronicDipole, ionode_id, comm)
|
|
CALL mp_bcast(obj%ionicDipole, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_finiteFieldOut
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_polarization(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(polarization_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL qes_bcast_scalarQuantity(obj%polarization, ionode_id, comm)
|
|
CALL mp_bcast(obj%modulus, ionode_id, comm)
|
|
CALL mp_bcast(obj%direction, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_polarization
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_ionicPolarization(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(ionicPolarization_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL qes_bcast_atom(obj%ion, ionode_id, comm)
|
|
CALL mp_bcast(obj%charge, ionode_id, comm)
|
|
CALL qes_bcast_phase(obj%phase, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_ionicPolarization
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_electronicPolarization(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(electronicPolarization_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL qes_bcast_k_point(obj%firstKeyPoint, ionode_id, comm)
|
|
CALL mp_bcast(obj%spin_ispresent, ionode_id, comm)
|
|
IF (obj%spin_ispresent) &
|
|
CALL mp_bcast(obj%spin, ionode_id, comm)
|
|
CALL qes_bcast_phase(obj%phase, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_electronicPolarization
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_phase(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(phase_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ionic_ispresent, ionode_id, comm)
|
|
IF (obj%ionic_ispresent) &
|
|
CALL mp_bcast(obj%ionic, ionode_id, comm)
|
|
CALL mp_bcast(obj%electronic_ispresent, ionode_id, comm)
|
|
IF (obj%electronic_ispresent) &
|
|
CALL mp_bcast(obj%electronic, ionode_id, comm)
|
|
CALL mp_bcast(obj%modulus_ispresent, ionode_id, comm)
|
|
IF (obj%modulus_ispresent) &
|
|
CALL mp_bcast(obj%modulus, ionode_id, comm)
|
|
CALL mp_bcast(obj%phase, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_phase
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_gateInfo(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(gateInfo_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%pot_prefactor, ionode_id, comm)
|
|
CALL mp_bcast(obj%gate_zpos, ionode_id, comm)
|
|
CALL mp_bcast(obj%gate_gate_term, ionode_id, comm)
|
|
CALL mp_bcast(obj%gatefieldEnergy, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_gateInfo
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_convergence_info(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(convergence_info_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL qes_bcast_scf_conv(obj%scf_conv, ionode_id, comm)
|
|
CALL mp_bcast(obj%opt_conv_ispresent, ionode_id, comm)
|
|
IF (obj%opt_conv_ispresent) &
|
|
CALL qes_bcast_opt_conv(obj%opt_conv, ionode_id, comm)
|
|
CALL mp_bcast(obj%wf_collected_ispresent, ionode_id, comm)
|
|
IF (obj%wf_collected_ispresent) &
|
|
CALL mp_bcast(obj%wf_collected, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_convergence_info
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_scf_conv(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(scf_conv_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%convergence_achieved, ionode_id, comm)
|
|
CALL mp_bcast(obj%n_scf_steps, ionode_id, comm)
|
|
CALL mp_bcast(obj%scf_error, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_scf_conv
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_opt_conv(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(opt_conv_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%convergence_achieved, ionode_id, comm)
|
|
CALL mp_bcast(obj%n_opt_steps, ionode_id, comm)
|
|
CALL mp_bcast(obj%grad_norm, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_opt_conv
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_algorithmic_info(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(algorithmic_info_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%real_space_q, ionode_id, comm)
|
|
CALL mp_bcast(obj%real_space_beta_ispresent, ionode_id, comm)
|
|
IF (obj%real_space_beta_ispresent) &
|
|
CALL mp_bcast(obj%real_space_beta, ionode_id, comm)
|
|
CALL mp_bcast(obj%uspp, ionode_id, comm)
|
|
CALL mp_bcast(obj%paw, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_algorithmic_info
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_symmetries(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(symmetries_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nsym, ionode_id, comm)
|
|
CALL mp_bcast(obj%colin_mag_ispresent, ionode_id, comm)
|
|
IF (obj%colin_mag_ispresent) &
|
|
CALL mp_bcast(obj%colin_mag, ionode_id, comm)
|
|
CALL mp_bcast(obj%nrot, ionode_id, comm)
|
|
CALL mp_bcast(obj%space_group, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_symmetry, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%symmetry(obj%ndim_symmetry))
|
|
DO i=1, obj%ndim_symmetry
|
|
CALL qes_bcast_symmetry(obj%symmetry(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_symmetries
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_symmetry(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(symmetry_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL qes_bcast_info(obj%info, ionode_id, comm)
|
|
CALL qes_bcast_matrix(obj%rotation, ionode_id, comm)
|
|
CALL mp_bcast(obj%fractional_translation_ispresent, ionode_id, comm)
|
|
IF (obj%fractional_translation_ispresent) &
|
|
CALL mp_bcast(obj%fractional_translation, ionode_id, comm)
|
|
CALL mp_bcast(obj%equivalent_atoms_ispresent, ionode_id, comm)
|
|
IF (obj%equivalent_atoms_ispresent) &
|
|
CALL qes_bcast_equivalent_atoms(obj%equivalent_atoms, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_symmetry
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_equivalent_atoms(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(equivalent_atoms_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%size, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%equivalent_atoms(obj%size))
|
|
CALL mp_bcast(obj%equivalent_atoms, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_equivalent_atoms
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_info(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(info_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%name_ispresent, ionode_id, comm)
|
|
IF (obj%name_ispresent) &
|
|
CALL mp_bcast(obj%name, ionode_id, comm)
|
|
CALL mp_bcast(obj%class_ispresent, ionode_id, comm)
|
|
IF (obj%class_ispresent) &
|
|
CALL mp_bcast(obj%class, ionode_id, comm)
|
|
CALL mp_bcast(obj%time_reversal_ispresent, ionode_id, comm)
|
|
IF (obj%time_reversal_ispresent) &
|
|
CALL mp_bcast(obj%time_reversal, ionode_id, comm)
|
|
CALL mp_bcast(obj%info, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_info
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_outputPBC(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(outputPBC_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%assume_isolated, ionode_id, comm)
|
|
CALL mp_bcast(obj%esm_ispresent, ionode_id, comm)
|
|
IF (obj%esm_ispresent) &
|
|
CALL qes_bcast_esm(obj%esm, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_outputPBC
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_magnetization(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(magnetization_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%lsda, ionode_id, comm)
|
|
CALL mp_bcast(obj%noncolin, ionode_id, comm)
|
|
CALL mp_bcast(obj%spinorbit, ionode_id, comm)
|
|
CALL mp_bcast(obj%total_ispresent, ionode_id, comm)
|
|
IF (obj%total_ispresent) &
|
|
CALL mp_bcast(obj%total, ionode_id, comm)
|
|
CALL mp_bcast(obj%total_vec_ispresent, ionode_id, comm)
|
|
IF (obj%total_vec_ispresent) &
|
|
CALL mp_bcast(obj%total_vec, ionode_id, comm)
|
|
CALL mp_bcast(obj%absolute, ionode_id, comm)
|
|
CALL mp_bcast(obj%Scalar_Site_Magnetic_Moments_ispresent, ionode_id, comm)
|
|
IF (obj%Scalar_Site_Magnetic_Moments_ispresent) &
|
|
CALL qes_bcast_scalmags(obj%Scalar_Site_Magnetic_Moments, ionode_id, comm)
|
|
CALL mp_bcast(obj%Site_Magnetizations_ispresent, ionode_id, comm)
|
|
IF (obj%Site_Magnetizations_ispresent) &
|
|
CALL qes_bcast_d3mags(obj%Site_Magnetizations, ionode_id, comm)
|
|
CALL mp_bcast(obj%do_magnetization_ispresent, ionode_id, comm)
|
|
IF (obj%do_magnetization_ispresent) &
|
|
CALL mp_bcast(obj%do_magnetization, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_magnetization
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_total_energy(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(total_energy_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%etot, ionode_id, comm)
|
|
CALL mp_bcast(obj%eband_ispresent, ionode_id, comm)
|
|
IF (obj%eband_ispresent) &
|
|
CALL mp_bcast(obj%eband, ionode_id, comm)
|
|
CALL mp_bcast(obj%ehart_ispresent, ionode_id, comm)
|
|
IF (obj%ehart_ispresent) &
|
|
CALL mp_bcast(obj%ehart, ionode_id, comm)
|
|
CALL mp_bcast(obj%vtxc_ispresent, ionode_id, comm)
|
|
IF (obj%vtxc_ispresent) &
|
|
CALL mp_bcast(obj%vtxc, ionode_id, comm)
|
|
CALL mp_bcast(obj%etxc_ispresent, ionode_id, comm)
|
|
IF (obj%etxc_ispresent) &
|
|
CALL mp_bcast(obj%etxc, ionode_id, comm)
|
|
CALL mp_bcast(obj%ewald_ispresent, ionode_id, comm)
|
|
IF (obj%ewald_ispresent) &
|
|
CALL mp_bcast(obj%ewald, ionode_id, comm)
|
|
CALL mp_bcast(obj%demet_ispresent, ionode_id, comm)
|
|
IF (obj%demet_ispresent) &
|
|
CALL mp_bcast(obj%demet, ionode_id, comm)
|
|
CALL mp_bcast(obj%efieldcorr_ispresent, ionode_id, comm)
|
|
IF (obj%efieldcorr_ispresent) &
|
|
CALL mp_bcast(obj%efieldcorr, ionode_id, comm)
|
|
CALL mp_bcast(obj%potentiostat_contr_ispresent, ionode_id, comm)
|
|
IF (obj%potentiostat_contr_ispresent) &
|
|
CALL mp_bcast(obj%potentiostat_contr, ionode_id, comm)
|
|
CALL mp_bcast(obj%gatefield_contr_ispresent, ionode_id, comm)
|
|
IF (obj%gatefield_contr_ispresent) &
|
|
CALL mp_bcast(obj%gatefield_contr, ionode_id, comm)
|
|
CALL mp_bcast(obj%vdW_term_ispresent, ionode_id, comm)
|
|
IF (obj%vdW_term_ispresent) &
|
|
CALL mp_bcast(obj%vdW_term, ionode_id, comm)
|
|
CALL mp_bcast(obj%esol_ispresent, ionode_id, comm)
|
|
IF (obj%esol_ispresent) &
|
|
CALL mp_bcast(obj%esol, ionode_id, comm)
|
|
CALL mp_bcast(obj%levelshift_contr_ispresent, ionode_id, comm)
|
|
IF (obj%levelshift_contr_ispresent) &
|
|
CALL mp_bcast(obj%levelshift_contr, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_total_energy
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_band_structure(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(band_structure_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%lsda, ionode_id, comm)
|
|
CALL mp_bcast(obj%noncolin, ionode_id, comm)
|
|
CALL mp_bcast(obj%spinorbit, ionode_id, comm)
|
|
CALL mp_bcast(obj%nbnd_ispresent, ionode_id, comm)
|
|
IF (obj%nbnd_ispresent) &
|
|
CALL mp_bcast(obj%nbnd, ionode_id, comm)
|
|
CALL mp_bcast(obj%nbnd_up_ispresent, ionode_id, comm)
|
|
IF (obj%nbnd_up_ispresent) &
|
|
CALL mp_bcast(obj%nbnd_up, ionode_id, comm)
|
|
CALL mp_bcast(obj%nbnd_dw_ispresent, ionode_id, comm)
|
|
IF (obj%nbnd_dw_ispresent) &
|
|
CALL mp_bcast(obj%nbnd_dw, ionode_id, comm)
|
|
CALL mp_bcast(obj%nelec, ionode_id, comm)
|
|
CALL mp_bcast(obj%fermi_energy_ispresent, ionode_id, comm)
|
|
IF (obj%fermi_energy_ispresent) &
|
|
CALL mp_bcast(obj%fermi_energy, ionode_id, comm)
|
|
CALL mp_bcast(obj%highestOccupiedLevel_ispresent, ionode_id, comm)
|
|
IF (obj%highestOccupiedLevel_ispresent) &
|
|
CALL mp_bcast(obj%highestOccupiedLevel, ionode_id, comm)
|
|
CALL mp_bcast(obj%lowestUnoccupiedLevel_ispresent, ionode_id, comm)
|
|
IF (obj%lowestUnoccupiedLevel_ispresent) &
|
|
CALL mp_bcast(obj%lowestUnoccupiedLevel, ionode_id, comm)
|
|
CALL mp_bcast(obj%two_fermi_energies_ispresent, ionode_id, comm)
|
|
IF (obj%two_fermi_energies_ispresent) &
|
|
CALL mp_bcast(obj%two_fermi_energies, ionode_id, comm)
|
|
CALL qes_bcast_k_points_IBZ(obj%starting_k_points, ionode_id, comm)
|
|
CALL mp_bcast(obj%nks, ionode_id, comm)
|
|
CALL qes_bcast_occupations(obj%occupations_kind, ionode_id, comm)
|
|
CALL mp_bcast(obj%smearing_ispresent, ionode_id, comm)
|
|
IF (obj%smearing_ispresent) &
|
|
CALL qes_bcast_smearing(obj%smearing, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_ks_energies, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%ks_energies(obj%ndim_ks_energies))
|
|
DO i=1, obj%ndim_ks_energies
|
|
CALL qes_bcast_ks_energies(obj%ks_energies(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_band_structure
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_ks_energies(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(ks_energies_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL qes_bcast_k_point(obj%k_point, ionode_id, comm)
|
|
CALL mp_bcast(obj%npw, ionode_id, comm)
|
|
CALL qes_bcast_vector(obj%eigenvalues, ionode_id, comm)
|
|
CALL qes_bcast_vector(obj%occupations, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_ks_energies
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_closed(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(closed_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%DATE_ispresent, ionode_id, comm)
|
|
IF (obj%DATE_ispresent) &
|
|
CALL mp_bcast(obj%DATE, ionode_id, comm)
|
|
CALL mp_bcast(obj%TIME_ispresent, ionode_id, comm)
|
|
IF (obj%TIME_ispresent) &
|
|
CALL mp_bcast(obj%TIME, ionode_id, comm)
|
|
CALL mp_bcast(obj%closed, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_closed
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cpstatus(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cpstatus_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL qes_bcast_cpnumstep(obj%STEP, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%TIME, ionode_id, comm)
|
|
CALL mp_bcast(obj%TITLE, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%KINETIC_ENERGY, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%HARTREE_ENERGY, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%EWALD_TERM, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%GAUSS_SELFINT, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%LPSP_ENERGY, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%NLPSP_ENERGY, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%EXC_ENERGY, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%AVERAGE_POT, ionode_id, comm)
|
|
CALL qes_bcast_scalarQuantity(obj%ENTHALPY, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cpstatus
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cpnumstep(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cpnumstep_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ITERATION_ispresent, ionode_id, comm)
|
|
IF (obj%ITERATION_ispresent) &
|
|
CALL mp_bcast(obj%ITERATION, ionode_id, comm)
|
|
CALL mp_bcast(obj%cpnumstep, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cpnumstep
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cptimesteps(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cptimesteps_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nt_ispresent, ionode_id, comm)
|
|
IF (obj%nt_ispresent) &
|
|
CALL mp_bcast(obj%nt, ionode_id, comm)
|
|
CALL qes_bcast_cpstep(obj%STEP0, ionode_id, comm)
|
|
CALL qes_bcast_cpstep(obj%STEPM, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cptimesteps
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cpstep(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cpstep_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ACCUMULATORS_ispresent, ionode_id, comm)
|
|
IF (obj%ACCUMULATORS_ispresent) &
|
|
CALL mp_bcast(obj%ACCUMULATORS, ionode_id, comm)
|
|
CALL qes_bcast_cp_ionPos(obj%IONS_POSITIONS, ionode_id, comm)
|
|
CALL qes_bcast_cp_ionsNose(obj%IONS_NOSE, ionode_id, comm)
|
|
CALL mp_bcast(obj%ekincm_ispresent, ionode_id, comm)
|
|
IF (obj%ekincm_ispresent) &
|
|
CALL mp_bcast(obj%ekincm, ionode_id, comm)
|
|
CALL qes_bcast_cp_elecNose(obj%ELECTRONS_NOSE, ionode_id, comm)
|
|
CALL qes_bcast_cp_cell(obj%CELL_PARAMETERS, ionode_id, comm)
|
|
CALL qes_bcast_cp_cellNose(obj%CELL_NOSE, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cpstep
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cp_ionPos(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cp_ionPos_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%stau, ionode_id, comm)
|
|
CALL mp_bcast(obj%svel, ionode_id, comm)
|
|
CALL mp_bcast(obj%taui_ispresent, ionode_id, comm)
|
|
IF (obj%taui_ispresent) &
|
|
CALL mp_bcast(obj%taui, ionode_id, comm)
|
|
CALL mp_bcast(obj%cdmi_ispresent, ionode_id, comm)
|
|
IF (obj%cdmi_ispresent) &
|
|
CALL mp_bcast(obj%cdmi, ionode_id, comm)
|
|
CALL mp_bcast(obj%force_ispresent, ionode_id, comm)
|
|
IF (obj%force_ispresent) &
|
|
CALL mp_bcast(obj%force, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cp_ionPos
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cp_ionsNose(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cp_ionsNose_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nhpcl, ionode_id, comm)
|
|
CALL mp_bcast(obj%nhpdim, ionode_id, comm)
|
|
CALL mp_bcast(obj%xnhp, ionode_id, comm)
|
|
CALL mp_bcast(obj%vnhp_ispresent, ionode_id, comm)
|
|
IF (obj%vnhp_ispresent) &
|
|
CALL mp_bcast(obj%vnhp, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cp_ionsNose
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cp_elecNose(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cp_elecNose_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%xnhe, ionode_id, comm)
|
|
CALL mp_bcast(obj%vnhe_ispresent, ionode_id, comm)
|
|
IF (obj%vnhe_ispresent) &
|
|
CALL mp_bcast(obj%vnhe, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cp_elecNose
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cp_cell(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cp_cell_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%ht, ionode_id, comm)
|
|
CALL mp_bcast(obj%htvel_ispresent, ionode_id, comm)
|
|
IF (obj%htvel_ispresent) &
|
|
CALL mp_bcast(obj%htvel, ionode_id, comm)
|
|
CALL mp_bcast(obj%gvel_ispresent, ionode_id, comm)
|
|
IF (obj%gvel_ispresent) &
|
|
CALL mp_bcast(obj%gvel, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cp_cell
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_cp_cellNose(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(cp_cellNose_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%xnhh, ionode_id, comm)
|
|
CALL mp_bcast(obj%vnhh_ispresent, ionode_id, comm)
|
|
IF (obj%vnhh_ispresent) &
|
|
CALL mp_bcast(obj%vnhh, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_cp_cellNose
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_scalmags(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(scalmags_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nat_ispresent, ionode_id, comm)
|
|
IF (obj%nat_ispresent) &
|
|
CALL mp_bcast(obj%nat, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_SiteMagnetization, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%SiteMagnetization(obj%ndim_SiteMagnetization))
|
|
DO i=1, obj%ndim_SiteMagnetization
|
|
CALL qes_bcast_SiteMoment(obj%SiteMagnetization(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_scalmags
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_d3mags(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(d3mags_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nat_ispresent, ionode_id, comm)
|
|
IF (obj%nat_ispresent) &
|
|
CALL mp_bcast(obj%nat, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_SiteMagnetization, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%SiteMagnetization(obj%ndim_SiteMagnetization))
|
|
DO i=1, obj%ndim_SiteMagnetization
|
|
CALL qes_bcast_SitMag(obj%SiteMagnetization(i), ionode_id, comm)
|
|
ENDDO
|
|
!
|
|
END SUBROUTINE qes_bcast_d3mags
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_vector(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(vector_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%size, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%vector(obj%size))
|
|
CALL mp_bcast(obj%vector, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_vector
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_integerVector(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(integerVector_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%size, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%integerVector(obj%size))
|
|
CALL mp_bcast(obj%integerVector, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_integerVector
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_matrix(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(matrix_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: length
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%rank, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%dims(obj%rank))
|
|
CALL mp_bcast(obj%dims, ionode_id, comm)
|
|
CALL mp_bcast(obj%order, ionode_id, comm)
|
|
IF (.NOT. ionode) THEN
|
|
length = 1
|
|
DO i=1, obj%rank
|
|
length = length * obj%dims(i)
|
|
END DO
|
|
ALLOCATE (obj%matrix(length) )
|
|
ENDIF
|
|
CALL mp_bcast(obj%matrix, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_matrix
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_integerMatrix(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(integerMatrix_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: length
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%rank, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%dims(obj%rank))
|
|
CALL mp_bcast(obj%dims, ionode_id, comm)
|
|
CALL mp_bcast(obj%order, ionode_id, comm)
|
|
IF (.NOT. ionode) THEN
|
|
length = 1
|
|
DO i=1, obj%rank
|
|
length = length * obj%dims(i)
|
|
END DO
|
|
ALLOCATE (obj%integerMatrix(length) )
|
|
ENDIF
|
|
CALL mp_bcast(obj%integerMatrix, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_integerMatrix
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_scalarQuantity(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(scalarQuantity_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%Units_ispresent, ionode_id, comm)
|
|
IF (obj%Units_ispresent) &
|
|
CALL mp_bcast(obj%Units, ionode_id, comm)
|
|
CALL mp_bcast(obj%scalarQuantity, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_scalarQuantity
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_rism3d(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(rism3d_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
INTEGER :: i
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%nmol, ionode_id, comm)
|
|
CALL mp_bcast(obj%molec_dir_ispresent, ionode_id, comm)
|
|
IF (obj%molec_dir_ispresent) &
|
|
CALL mp_bcast(obj%molec_dir, ionode_id, comm)
|
|
CALL mp_bcast(obj%ndim_solvent, ionode_id, comm)
|
|
IF (.NOT.ionode) ALLOCATE(obj%solvent(obj%ndim_solvent))
|
|
DO i=1, obj%ndim_solvent
|
|
CALL qes_bcast_solvent(obj%solvent(i), ionode_id, comm)
|
|
ENDDO
|
|
CALL mp_bcast(obj%ecutsolv, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_rism3d
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_rismlaue(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(rismlaue_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%both_hands_ispresent, ionode_id, comm)
|
|
IF (obj%both_hands_ispresent) &
|
|
CALL mp_bcast(obj%both_hands, ionode_id, comm)
|
|
CALL mp_bcast(obj%nfit_ispresent, ionode_id, comm)
|
|
IF (obj%nfit_ispresent) &
|
|
CALL mp_bcast(obj%nfit, ionode_id, comm)
|
|
CALL mp_bcast(obj%pot_ref_ispresent, ionode_id, comm)
|
|
IF (obj%pot_ref_ispresent) &
|
|
CALL mp_bcast(obj%pot_ref, ionode_id, comm)
|
|
CALL mp_bcast(obj%charge_ispresent, ionode_id, comm)
|
|
IF (obj%charge_ispresent) &
|
|
CALL mp_bcast(obj%charge, ionode_id, comm)
|
|
CALL mp_bcast(obj%right_start_ispresent, ionode_id, comm)
|
|
IF (obj%right_start_ispresent) &
|
|
CALL mp_bcast(obj%right_start, ionode_id, comm)
|
|
CALL mp_bcast(obj%right_expand_ispresent, ionode_id, comm)
|
|
IF (obj%right_expand_ispresent) &
|
|
CALL mp_bcast(obj%right_expand, ionode_id, comm)
|
|
CALL mp_bcast(obj%right_buffer_ispresent, ionode_id, comm)
|
|
IF (obj%right_buffer_ispresent) &
|
|
CALL mp_bcast(obj%right_buffer, ionode_id, comm)
|
|
CALL mp_bcast(obj%right_buffer_u_ispresent, ionode_id, comm)
|
|
IF (obj%right_buffer_u_ispresent) &
|
|
CALL mp_bcast(obj%right_buffer_u, ionode_id, comm)
|
|
CALL mp_bcast(obj%right_buffer_v_ispresent, ionode_id, comm)
|
|
IF (obj%right_buffer_v_ispresent) &
|
|
CALL mp_bcast(obj%right_buffer_v, ionode_id, comm)
|
|
CALL mp_bcast(obj%left_start_ispresent, ionode_id, comm)
|
|
IF (obj%left_start_ispresent) &
|
|
CALL mp_bcast(obj%left_start, ionode_id, comm)
|
|
CALL mp_bcast(obj%left_expand_ispresent, ionode_id, comm)
|
|
IF (obj%left_expand_ispresent) &
|
|
CALL mp_bcast(obj%left_expand, ionode_id, comm)
|
|
CALL mp_bcast(obj%left_buffer_ispresent, ionode_id, comm)
|
|
IF (obj%left_buffer_ispresent) &
|
|
CALL mp_bcast(obj%left_buffer, ionode_id, comm)
|
|
CALL mp_bcast(obj%left_buffer_u_ispresent, ionode_id, comm)
|
|
IF (obj%left_buffer_u_ispresent) &
|
|
CALL mp_bcast(obj%left_buffer_u, ionode_id, comm)
|
|
CALL mp_bcast(obj%left_buffer_v_ispresent, ionode_id, comm)
|
|
IF (obj%left_buffer_v_ispresent) &
|
|
CALL mp_bcast(obj%left_buffer_v, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_rismlaue
|
|
!
|
|
!
|
|
SUBROUTINE qes_bcast_two_chem(obj, ionode_id, comm )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
TYPE(two_chem_type), INTENT(INOUT) :: obj
|
|
INTEGER, INTENT(IN) :: ionode_id, comm
|
|
!
|
|
CALL mp_bcast(obj%tagname, ionode_id, comm)
|
|
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
|
CALL mp_bcast(obj%lread, ionode_id, comm)
|
|
!
|
|
CALL mp_bcast(obj%twochem, ionode_id, comm)
|
|
CALL mp_bcast(obj%nbnd_cond, ionode_id, comm)
|
|
CALL mp_bcast(obj%degauss_cond, ionode_id, comm)
|
|
CALL mp_bcast(obj%nelec_cond, ionode_id, comm)
|
|
CALL mp_bcast(obj%ef_cond_ispresent, ionode_id, comm)
|
|
IF (obj%ef_cond_ispresent) &
|
|
CALL mp_bcast(obj%ef_cond, ionode_id, comm)
|
|
!
|
|
END SUBROUTINE qes_bcast_two_chem
|
|
!
|
|
!
|
|
END MODULE qes_bcast_module |