mirror of https://gitlab.com/QEF/q-e.git
adapting schema qes_211101 for xml printout of
updates xml printout of PW and CP
This commit is contained in:
Pietro Delugas
Pietro Delugas
parent
ff90d73b73
commit
3ca4141caf
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@ -44,7 +44,9 @@ MODULE qes_bcast_module
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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_SiteMoment
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MODULE PROCEDURE qes_bcast_HubbardJ
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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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@ -99,6 +101,17 @@ MODULE qes_bcast_module
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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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@ -142,9 +155,15 @@ MODULE qes_bcast_module
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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 mp_bcast(obj%status, 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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@ -262,7 +281,9 @@ MODULE qes_bcast_module
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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, ionode_id, comm)
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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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@ -418,8 +439,12 @@ MODULE qes_bcast_module
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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%NAME, ionode_id, comm)
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CALL mp_bcast(obj%VERSION, ionode_id, comm)
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CALL mp_bcast(obj%NAME_ispresent, ionode_id, comm)
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IF (obj%NAME_ispresent) &
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CALL mp_bcast(obj%NAME, ionode_id, comm)
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CALL mp_bcast(obj%VERSION_ispresent, ionode_id, comm)
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IF (obj%VERSION_ispresent) &
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CALL mp_bcast(obj%VERSION, ionode_id, comm)
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CALL mp_bcast(obj%xml_format, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_xml_format
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@ -436,8 +461,12 @@ MODULE qes_bcast_module
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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%NAME, ionode_id, comm)
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CALL mp_bcast(obj%VERSION, ionode_id, comm)
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CALL mp_bcast(obj%NAME_ispresent, ionode_id, comm)
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IF (obj%NAME_ispresent) &
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CALL mp_bcast(obj%NAME, ionode_id, comm)
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CALL mp_bcast(obj%VERSION_ispresent, ionode_id, comm)
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IF (obj%VERSION_ispresent) &
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CALL mp_bcast(obj%VERSION, ionode_id, comm)
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CALL mp_bcast(obj%creator, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_creator
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@ -454,8 +483,12 @@ MODULE qes_bcast_module
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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%DATE, ionode_id, comm)
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CALL mp_bcast(obj%TIME, ionode_id, comm)
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CALL mp_bcast(obj%DATE_ispresent, ionode_id, comm)
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IF (obj%DATE_ispresent) &
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CALL mp_bcast(obj%DATE, ionode_id, comm)
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CALL mp_bcast(obj%TIME_ispresent, ionode_id, comm)
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IF (obj%TIME_ispresent) &
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CALL mp_bcast(obj%TIME, ionode_id, comm)
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CALL mp_bcast(obj%created, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_created
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@ -473,7 +506,9 @@ MODULE qes_bcast_module
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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%ntyp, ionode_id, comm)
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CALL mp_bcast(obj%ntyp_ispresent, ionode_id, comm)
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IF (obj%ntyp_ispresent) &
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CALL mp_bcast(obj%ntyp, ionode_id, comm)
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CALL mp_bcast(obj%pseudo_dir_ispresent, ionode_id, comm)
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IF (obj%pseudo_dir_ispresent) &
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CALL mp_bcast(obj%pseudo_dir, ionode_id, comm)
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@ -497,7 +532,9 @@ MODULE qes_bcast_module
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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%name, ionode_id, comm)
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CALL mp_bcast(obj%name_ispresent, ionode_id, comm)
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IF (obj%name_ispresent) &
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CALL mp_bcast(obj%name, ionode_id, comm)
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CALL mp_bcast(obj%mass_ispresent, ionode_id, comm)
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IF (obj%mass_ispresent) &
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CALL mp_bcast(obj%mass, ionode_id, comm)
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@ -526,7 +563,9 @@ MODULE qes_bcast_module
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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%nat, ionode_id, comm)
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CALL mp_bcast(obj%nat_ispresent, ionode_id, comm)
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IF (obj%nat_ispresent) &
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CALL mp_bcast(obj%nat, ionode_id, comm)
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CALL mp_bcast(obj%alat_ispresent, ionode_id, comm)
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IF (obj%alat_ispresent) &
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CALL mp_bcast(obj%alat, ionode_id, comm)
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@ -582,7 +621,9 @@ MODULE qes_bcast_module
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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%name, ionode_id, comm)
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CALL mp_bcast(obj%name_ispresent, ionode_id, comm)
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IF (obj%name_ispresent) &
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CALL mp_bcast(obj%name, ionode_id, comm)
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CALL mp_bcast(obj%position_ispresent, ionode_id, comm)
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IF (obj%position_ispresent) &
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CALL mp_bcast(obj%position, ionode_id, comm)
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@ -606,7 +647,9 @@ MODULE qes_bcast_module
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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%space_group, ionode_id, comm)
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CALL mp_bcast(obj%space_group_ispresent, ionode_id, comm)
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IF (obj%space_group_ispresent) &
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CALL mp_bcast(obj%space_group, ionode_id, comm)
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CALL mp_bcast(obj%more_options_ispresent, ionode_id, comm)
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IF (obj%more_options_ispresent) &
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CALL mp_bcast(obj%more_options, ionode_id, comm)
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@ -712,9 +755,15 @@ MODULE qes_bcast_module
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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%nqx1, ionode_id, comm)
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CALL mp_bcast(obj%nqx2, ionode_id, comm)
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CALL mp_bcast(obj%nqx3, ionode_id, comm)
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CALL mp_bcast(obj%nqx1_ispresent, ionode_id, comm)
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IF (obj%nqx1_ispresent) &
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CALL mp_bcast(obj%nqx1, ionode_id, comm)
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CALL mp_bcast(obj%nqx2_ispresent, ionode_id, comm)
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IF (obj%nqx2_ispresent) &
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CALL mp_bcast(obj%nqx2, ionode_id, comm)
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CALL mp_bcast(obj%nqx3_ispresent, ionode_id, comm)
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IF (obj%nqx3_ispresent) &
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CALL mp_bcast(obj%nqx3, ionode_id, comm)
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CALL mp_bcast(obj%qpoint_grid, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_qpoint_grid
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@ -841,7 +890,9 @@ MODULE qes_bcast_module
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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%specie, ionode_id, comm)
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CALL mp_bcast(obj%specie_ispresent, ionode_id, comm)
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IF (obj%specie_ispresent) &
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CALL mp_bcast(obj%specie, ionode_id, comm)
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CALL mp_bcast(obj%label_ispresent, ionode_id, comm)
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IF (obj%label_ispresent) &
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CALL mp_bcast(obj%label, ionode_id, comm)
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@ -850,6 +901,31 @@ MODULE qes_bcast_module
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END SUBROUTINE qes_bcast_HubbardCommon
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!
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!
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SUBROUTINE qes_bcast_SiteMoment(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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!
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TYPE(SiteMoment_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%species_ispresent, ionode_id, comm)
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IF (obj%species_ispresent) &
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CALL mp_bcast(obj%species, ionode_id, comm)
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CALL mp_bcast(obj%atom_ispresent, ionode_id, comm)
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IF (obj%atom_ispresent) &
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CALL mp_bcast(obj%atom, ionode_id, comm)
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CALL mp_bcast(obj%charge_ispresent, ionode_id, comm)
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IF (obj%charge_ispresent) &
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CALL mp_bcast(obj%charge, ionode_id, comm)
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CALL mp_bcast(obj%SiteMoment, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_SiteMoment
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!
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!
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SUBROUTINE qes_bcast_HubbardJ(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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@ -861,13 +937,42 @@ MODULE qes_bcast_module
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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%specie, ionode_id, comm)
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CALL mp_bcast(obj%label, ionode_id, comm)
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CALL mp_bcast(obj%specie_ispresent, ionode_id, comm)
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IF (obj%specie_ispresent) &
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CALL mp_bcast(obj%specie, ionode_id, comm)
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CALL mp_bcast(obj%label_ispresent, ionode_id, comm)
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IF (obj%label_ispresent) &
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CALL mp_bcast(obj%label, ionode_id, comm)
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CALL mp_bcast(obj%HubbardJ, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_HubbardJ
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!
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!
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SUBROUTINE qes_bcast_SitMag(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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!
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TYPE(SitMag_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%species_ispresent, ionode_id, comm)
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IF (obj%species_ispresent) &
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CALL mp_bcast(obj%species, ionode_id, comm)
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CALL mp_bcast(obj%atom_ispresent, ionode_id, comm)
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IF (obj%atom_ispresent) &
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CALL mp_bcast(obj%atom, ionode_id, comm)
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CALL mp_bcast(obj%charge_ispresent, ionode_id, comm)
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IF (obj%charge_ispresent) &
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CALL mp_bcast(obj%charge, ionode_id, comm)
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CALL mp_bcast(obj%SitMag, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_SitMag
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!
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!
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SUBROUTINE qes_bcast_starting_ns(obj, ionode_id, comm )
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!
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IMPLICIT NONE
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@ -879,9 +984,6 @@ MODULE qes_bcast_module
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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%specie, ionode_id, comm)
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CALL mp_bcast(obj%label, ionode_id, comm)
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CALL mp_bcast(obj%spin, ionode_id, comm)
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CALL mp_bcast(obj%size, ionode_id, comm)
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IF (.NOT.ionode) ALLOCATE(obj%starting_ns(obj%size))
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CALL mp_bcast(obj%starting_ns, ionode_id, comm)
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@ -902,10 +1004,6 @@ MODULE qes_bcast_module
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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%specie, ionode_id, comm)
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CALL mp_bcast(obj%label, ionode_id, comm)
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CALL mp_bcast(obj%spin, ionode_id, comm)
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CALL mp_bcast(obj%index, ionode_id, comm)
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CALL mp_bcast(obj%rank, ionode_id, comm)
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IF (.NOT.ionode) ALLOCATE(obj%dims(obj%rank))
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CALL mp_bcast(obj%dims, ionode_id, comm)
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@ -934,7 +1032,9 @@ MODULE qes_bcast_module
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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%species, ionode_id, comm)
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CALL mp_bcast(obj%species_ispresent, ionode_id, comm)
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IF (obj%species_ispresent) &
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CALL mp_bcast(obj%species, ionode_id, comm)
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CALL mp_bcast(obj%background, ionode_id, comm)
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CALL mp_bcast(obj%ndim_l_number, ionode_id, comm)
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IF (.NOT.ionode) ALLOCATE(obj%l_number(obj%ndim_l_number))
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@ -956,7 +1056,9 @@ MODULE qes_bcast_module
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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%l_index, ionode_id, comm)
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CALL mp_bcast(obj%l_index_ispresent, ionode_id, comm)
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IF (obj%l_index_ispresent) &
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CALL mp_bcast(obj%l_index, ionode_id, comm)
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CALL mp_bcast(obj%backL, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_backL
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@ -1088,7 +1190,9 @@ MODULE qes_bcast_module
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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%degauss, ionode_id, comm)
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CALL mp_bcast(obj%degauss_ispresent, ionode_id, comm)
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IF (obj%degauss_ispresent) &
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CALL mp_bcast(obj%degauss, ionode_id, comm)
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CALL mp_bcast(obj%smearing, ionode_id, comm)
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!
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END SUBROUTINE qes_bcast_smearing
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@ -1190,9 +1294,15 @@ MODULE qes_bcast_module
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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%nr1, ionode_id, comm)
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CALL mp_bcast(obj%nr2, ionode_id, comm)
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CALL mp_bcast(obj%nr3, ionode_id, comm)
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CALL mp_bcast(obj%nr1_ispresent, ionode_id, comm)
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IF (obj%nr1_ispresent) &
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CALL mp_bcast(obj%nr1, ionode_id, comm)
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CALL mp_bcast(obj%nr2_ispresent, ionode_id, comm)
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IF (obj%nr2_ispresent) &
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CALL mp_bcast(obj%nr2, ionode_id, comm)
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CALL mp_bcast(obj%nr3_ispresent, ionode_id, comm)
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IF (obj%nr3_ispresent) &
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CALL mp_bcast(obj%nr3, ionode_id, comm)
|
||||
CALL mp_bcast(obj%basisSetItem, ionode_id, comm)
|
||||
!
|
||||
END SUBROUTINE qes_bcast_basisSetItem
|
||||
|
|
@ -1252,16 +1362,15 @@ MODULE qes_bcast_module
|
|||
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_rmm_conv_ispresent, ionode_id, comm)
|
||||
IF (obj%diago_rmm_conv_ispresent) &
|
||||
CALL mp_bcast(obj%diago_rmm_conv, 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
|
||||
!
|
||||
|
|
@ -1307,12 +1416,24 @@ MODULE qes_bcast_module
|
|||
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
||||
CALL mp_bcast(obj%lread, ionode_id, comm)
|
||||
!
|
||||
CALL mp_bcast(obj%nk1, ionode_id, comm)
|
||||
CALL mp_bcast(obj%nk2, ionode_id, comm)
|
||||
CALL mp_bcast(obj%nk3, ionode_id, comm)
|
||||
CALL mp_bcast(obj%k1, ionode_id, comm)
|
||||
CALL mp_bcast(obj%k2, ionode_id, comm)
|
||||
CALL mp_bcast(obj%k3, 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
|
||||
|
|
@ -1434,6 +1555,9 @@ MODULE qes_bcast_module
|
|||
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)
|
||||
|
|
@ -1486,9 +1610,9 @@ MODULE qes_bcast_module
|
|||
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%fcp_ispresent, ionode_id, comm)
|
||||
IF (obj%fcp_ispresent) &
|
||||
CALL mp_bcast(obj%fcp, ionode_id, comm)
|
||||
CALL mp_bcast(obj%fcp_opt_ispresent, ionode_id, comm)
|
||||
IF (obj%fcp_opt_ispresent) &
|
||||
CALL mp_bcast(obj%fcp_opt, 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)
|
||||
|
|
@ -1682,8 +1806,6 @@ MODULE qes_bcast_module
|
|||
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
||||
CALL mp_bcast(obj%lread, ionode_id, comm)
|
||||
!
|
||||
CALL mp_bcast(obj%ispin, ionode_id, comm)
|
||||
CALL mp_bcast(obj%spin_factor, 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)
|
||||
|
|
@ -2019,7 +2141,6 @@ MODULE qes_bcast_module
|
|||
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
||||
CALL mp_bcast(obj%lread, ionode_id, comm)
|
||||
!
|
||||
CALL mp_bcast(obj%nat, 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)
|
||||
|
|
@ -2082,8 +2203,19 @@ MODULE qes_bcast_module
|
|||
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, 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)
|
||||
|
|
@ -2223,13 +2355,264 @@ MODULE qes_bcast_module
|
|||
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
||||
CALL mp_bcast(obj%lread, ionode_id, comm)
|
||||
!
|
||||
CALL mp_bcast(obj%DATE, ionode_id, comm)
|
||||
CALL mp_bcast(obj%TIME, 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
|
||||
|
|
@ -2335,10 +2718,12 @@ MODULE qes_bcast_module
|
|||
CALL mp_bcast(obj%lwrite, ionode_id, comm)
|
||||
CALL mp_bcast(obj%lread, ionode_id, comm)
|
||||
!
|
||||
CALL mp_bcast(obj%Units, 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
|
||||
!
|
||||
!
|
||||
END MODULE qes_bcast_module
|
||||
END MODULE qes_bcast_module
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -45,7 +45,9 @@ MODULE qes_reset_module
|
|||
MODULE PROCEDURE qes_reset_qpoint_grid
|
||||
MODULE PROCEDURE qes_reset_dftU
|
||||
MODULE PROCEDURE qes_reset_HubbardCommon
|
||||
MODULE PROCEDURE qes_reset_SiteMoment
|
||||
MODULE PROCEDURE qes_reset_HubbardJ
|
||||
MODULE PROCEDURE qes_reset_SitMag
|
||||
MODULE PROCEDURE qes_reset_starting_ns
|
||||
MODULE PROCEDURE qes_reset_Hubbard_ns
|
||||
MODULE PROCEDURE qes_reset_HubbardBack
|
||||
|
|
@ -100,6 +102,17 @@ MODULE qes_reset_module
|
|||
MODULE PROCEDURE qes_reset_band_structure
|
||||
MODULE PROCEDURE qes_reset_ks_energies
|
||||
MODULE PROCEDURE qes_reset_closed
|
||||
MODULE PROCEDURE qes_reset_cpstatus
|
||||
MODULE PROCEDURE qes_reset_cpnumstep
|
||||
MODULE PROCEDURE qes_reset_cptimesteps
|
||||
MODULE PROCEDURE qes_reset_cpstep
|
||||
MODULE PROCEDURE qes_reset_cp_ionPos
|
||||
MODULE PROCEDURE qes_reset_cp_ionsNose
|
||||
MODULE PROCEDURE qes_reset_cp_elecNose
|
||||
MODULE PROCEDURE qes_reset_cp_cell
|
||||
MODULE PROCEDURE qes_reset_cp_cellNose
|
||||
MODULE PROCEDURE qes_reset_scalmags
|
||||
MODULE PROCEDURE qes_reset_d3mags
|
||||
MODULE PROCEDURE qes_reset_vector
|
||||
MODULE PROCEDURE qes_reset_integerVector
|
||||
MODULE PROCEDURE qes_reset_matrix
|
||||
|
|
@ -140,7 +153,13 @@ MODULE qes_reset_module
|
|||
IF (obj%output_ispresent) &
|
||||
CALL qes_reset_output(obj%output)
|
||||
obj%output_ispresent = .FALSE.
|
||||
obj%status_ispresent = .FALSE.
|
||||
IF (obj%STATUS_ispresent) &
|
||||
CALL qes_reset_cpstatus(obj%STATUS)
|
||||
obj%STATUS_ispresent = .FALSE.
|
||||
IF (obj%TIMESTEPS_ispresent) &
|
||||
CALL qes_reset_cptimesteps(obj%TIMESTEPS)
|
||||
obj%TIMESTEPS_ispresent = .FALSE.
|
||||
obj%exit_status_ispresent = .FALSE.
|
||||
obj%cputime_ispresent = .FALSE.
|
||||
IF (obj%timing_info_ispresent) &
|
||||
CALL qes_reset_timing(obj%timing_info)
|
||||
|
|
@ -251,6 +270,7 @@ MODULE qes_reset_module
|
|||
obj%stress_ispresent = .FALSE.
|
||||
obj%FCP_force_ispresent = .FALSE.
|
||||
obj%FCP_tot_charge_ispresent = .FALSE.
|
||||
obj%n_step_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_step
|
||||
!
|
||||
|
|
@ -358,6 +378,8 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%NAME_ispresent = .FALSE.
|
||||
obj%VERSION_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_xml_format
|
||||
!
|
||||
|
|
@ -371,6 +393,8 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%NAME_ispresent = .FALSE.
|
||||
obj%VERSION_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_creator
|
||||
!
|
||||
|
|
@ -384,6 +408,8 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%DATE_ispresent = .FALSE.
|
||||
obj%TIME_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_created
|
||||
!
|
||||
|
|
@ -405,6 +431,7 @@ MODULE qes_reset_module
|
|||
DEALLOCATE(obj%species)
|
||||
ENDIF
|
||||
obj%ndim_species = 0
|
||||
obj%ntyp_ispresent = .FALSE.
|
||||
obj%pseudo_dir_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_atomic_species
|
||||
|
|
@ -423,6 +450,7 @@ MODULE qes_reset_module
|
|||
obj%starting_magnetization_ispresent = .FALSE.
|
||||
obj%spin_teta_ispresent = .FALSE.
|
||||
obj%spin_phi_ispresent = .FALSE.
|
||||
obj%name_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_species
|
||||
!
|
||||
|
|
@ -446,6 +474,7 @@ MODULE qes_reset_module
|
|||
CALL qes_reset_atomic_positions(obj%crystal_positions)
|
||||
obj%crystal_positions_ispresent = .FALSE.
|
||||
CALL qes_reset_cell(obj%cell)
|
||||
obj%nat_ispresent = .FALSE.
|
||||
obj%alat_ispresent = .FALSE.
|
||||
obj%bravais_index_ispresent = .FALSE.
|
||||
obj%alternative_axes_ispresent = .FALSE.
|
||||
|
|
@ -483,6 +512,7 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%name_ispresent = .FALSE.
|
||||
obj%position_ispresent = .FALSE.
|
||||
obj%index_ispresent = .FALSE.
|
||||
!
|
||||
|
|
@ -506,6 +536,7 @@ MODULE qes_reset_module
|
|||
DEALLOCATE(obj%atom)
|
||||
ENDIF
|
||||
obj%ndim_atom = 0
|
||||
obj%space_group_ispresent = .FALSE.
|
||||
obj%more_options_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_wyckoff_positions
|
||||
|
|
@ -578,6 +609,9 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%nqx1_ispresent = .FALSE.
|
||||
obj%nqx2_ispresent = .FALSE.
|
||||
obj%nqx3_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_qpoint_grid
|
||||
!
|
||||
|
|
@ -717,11 +751,28 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%specie_ispresent = .FALSE.
|
||||
obj%label_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_HubbardCommon
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_SiteMoment(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(SiteMoment_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%species_ispresent = .FALSE.
|
||||
obj%atom_ispresent = .FALSE.
|
||||
obj%charge_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_SiteMoment
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_HubbardJ(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
|
|
@ -731,10 +782,28 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%specie_ispresent = .FALSE.
|
||||
obj%label_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_HubbardJ
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_SitMag(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(SitMag_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%species_ispresent = .FALSE.
|
||||
obj%atom_ispresent = .FALSE.
|
||||
obj%charge_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_SitMag
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_starting_ns(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
|
|
@ -744,10 +813,13 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%size = 0
|
||||
IF (ALLOCATED(obj%starting_ns)) THEN
|
||||
DEALLOCATE(obj%starting_ns)
|
||||
ENDIF
|
||||
obj%size = 0
|
||||
obj%specie_ispresent = .FALSE.
|
||||
obj%label_ispresent = .FALSE.
|
||||
obj%spin_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_starting_ns
|
||||
!
|
||||
|
|
@ -761,14 +833,21 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
IF (ALLOCATED(obj%Hubbard_ns)) THEN
|
||||
DEALLOCATE(obj%Hubbard_ns)
|
||||
ENDIF
|
||||
IF (ALLOCATED(obj%dims)) THEN
|
||||
DEALLOCATE(obj%dims)
|
||||
ENDIF
|
||||
obj%rank = 0
|
||||
obj%order = 'F'
|
||||
IF (ALLOCATED(obj%Hubbard_ns)) THEN
|
||||
DEALLOCATE(obj%Hubbard_ns)
|
||||
ENDIF
|
||||
obj%rank_ispresent = .FALSE.
|
||||
obj%dims_ispresent = .FALSE.
|
||||
obj%order_ispresent = .FALSE.
|
||||
obj%specie_ispresent = .FALSE.
|
||||
obj%label_ispresent = .FALSE.
|
||||
obj%spin_ispresent = .FALSE.
|
||||
obj%index_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_Hubbard_ns
|
||||
!
|
||||
|
|
@ -790,6 +869,7 @@ MODULE qes_reset_module
|
|||
DEALLOCATE(obj%l_number)
|
||||
ENDIF
|
||||
obj%ndim_l_number = 0
|
||||
obj%species_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_HubbardBack
|
||||
!
|
||||
|
|
@ -803,6 +883,7 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%l_index_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_backL
|
||||
!
|
||||
|
|
@ -896,6 +977,7 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%degauss_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_smearing
|
||||
!
|
||||
|
|
@ -971,6 +1053,9 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%nr1_ispresent = .FALSE.
|
||||
obj%nr2_ispresent = .FALSE.
|
||||
obj%nr3_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_basisSetItem
|
||||
!
|
||||
|
|
@ -1003,8 +1088,8 @@ MODULE qes_reset_module
|
|||
obj%diago_ppcg_maxiter_ispresent = .FALSE.
|
||||
obj%diago_david_ndim_ispresent = .FALSE.
|
||||
obj%diago_rmm_ndim_ispresent = .FALSE.
|
||||
obj%diago_rmm_conv_ispresent = .FALSE.
|
||||
obj%diago_gs_nblock_ispresent = .FALSE.
|
||||
obj%diago_rmm_conv_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_electron_control
|
||||
!
|
||||
|
|
@ -1046,6 +1131,12 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%nk1_ispresent = .FALSE.
|
||||
obj%nk2_ispresent = .FALSE.
|
||||
obj%nk3_ispresent = .FALSE.
|
||||
obj%k1_ispresent = .FALSE.
|
||||
obj%k2_ispresent = .FALSE.
|
||||
obj%k3_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_monkhorst_pack
|
||||
!
|
||||
|
|
@ -1096,6 +1187,7 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
!
|
||||
END SUBROUTINE qes_reset_bfgs
|
||||
!
|
||||
!
|
||||
|
|
@ -1123,6 +1215,7 @@ MODULE qes_reset_module
|
|||
!
|
||||
obj%wmass_ispresent = .FALSE.
|
||||
obj%cell_factor_ispresent = .FALSE.
|
||||
obj%cell_do_free_ispresent = .FALSE.
|
||||
obj%fix_volume_ispresent = .FALSE.
|
||||
obj%fix_area_ispresent = .FALSE.
|
||||
obj%isotropic_ispresent = .FALSE.
|
||||
|
|
@ -1158,7 +1251,7 @@ MODULE qes_reset_module
|
|||
IF (obj%esm_ispresent) &
|
||||
CALL qes_reset_esm(obj%esm)
|
||||
obj%esm_ispresent = .FALSE.
|
||||
obj%fcp_ispresent = .FALSE.
|
||||
obj%fcp_opt_ispresent = .FALSE.
|
||||
obj%fcp_mu_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_boundary_conditions
|
||||
|
|
@ -1290,10 +1383,12 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%size = 0
|
||||
IF (ALLOCATED(obj%inputOccupations)) THEN
|
||||
DEALLOCATE(obj%inputOccupations)
|
||||
ENDIF
|
||||
obj%size = 0
|
||||
obj%ispin_ispresent = .FALSE.
|
||||
obj%spin_factor_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_inputOccupations
|
||||
!
|
||||
|
|
@ -1565,10 +1660,11 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%size = 0
|
||||
IF (ALLOCATED(obj%equivalent_atoms)) THEN
|
||||
DEALLOCATE(obj%equivalent_atoms)
|
||||
ENDIF
|
||||
obj%size = 0
|
||||
obj%nat_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_equivalent_atoms
|
||||
!
|
||||
|
|
@ -1611,6 +1707,14 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%total_ispresent = .FALSE.
|
||||
obj%total_vec_ispresent = .FALSE.
|
||||
IF (obj%Scalar_Site_Magnetic_Moments_ispresent) &
|
||||
CALL qes_reset_scalmags(obj%Scalar_Site_Magnetic_Moments)
|
||||
obj%Scalar_Site_Magnetic_Moments_ispresent = .FALSE.
|
||||
IF (obj%Site_Magnetizations_ispresent) &
|
||||
CALL qes_reset_d3mags(obj%Site_Magnetizations)
|
||||
obj%Site_Magnetizations_ispresent = .FALSE.
|
||||
obj%do_magnetization_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_magnetization
|
||||
|
|
@ -1698,10 +1802,203 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%DATE_ispresent = .FALSE.
|
||||
obj%TIME_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_closed
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_cpstatus(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(cpstatus_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
CALL qes_reset_cpnumstep(obj%STEP)
|
||||
CALL qes_reset_scalarQuantity(obj%TIME)
|
||||
CALL qes_reset_scalarQuantity(obj%KINETIC_ENERGY)
|
||||
CALL qes_reset_scalarQuantity(obj%HARTREE_ENERGY)
|
||||
CALL qes_reset_scalarQuantity(obj%EWALD_TERM)
|
||||
CALL qes_reset_scalarQuantity(obj%GAUSS_SELFINT)
|
||||
CALL qes_reset_scalarQuantity(obj%LPSP_ENERGY)
|
||||
CALL qes_reset_scalarQuantity(obj%NLPSP_ENERGY)
|
||||
CALL qes_reset_scalarQuantity(obj%EXC_ENERGY)
|
||||
CALL qes_reset_scalarQuantity(obj%AVERAGE_POT)
|
||||
CALL qes_reset_scalarQuantity(obj%ENTHALPY)
|
||||
!
|
||||
END SUBROUTINE qes_reset_cpstatus
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_cpnumstep(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(cpnumstep_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%ITERATION_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_cpnumstep
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_cptimesteps(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(cptimesteps_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
CALL qes_reset_cpstep(obj%STEP0)
|
||||
CALL qes_reset_cpstep(obj%STEPM)
|
||||
obj%nt_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_cptimesteps
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_cpstep(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(cpstep_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%ACCUMULATORS_ispresent = .FALSE.
|
||||
CALL qes_reset_cp_ionPos(obj%IONS_POSITIONS)
|
||||
CALL qes_reset_cp_ionsNose(obj%IONS_NOSE)
|
||||
obj%ekincm_ispresent = .FALSE.
|
||||
CALL qes_reset_cp_elecNose(obj%ELECTRONS_NOSE)
|
||||
CALL qes_reset_cp_cell(obj%CELL_PARAMETERS)
|
||||
CALL qes_reset_cp_cellNose(obj%CELL_NOSE)
|
||||
!
|
||||
END SUBROUTINE qes_reset_cpstep
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_cp_ionPos(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(cp_ionPos_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%taui_ispresent = .FALSE.
|
||||
obj%cdmi_ispresent = .FALSE.
|
||||
obj%force_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_cp_ionPos
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_cp_ionsNose(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(cp_ionsNose_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%vnhp_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_cp_ionsNose
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_cp_elecNose(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(cp_elecNose_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%vnhe_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_cp_elecNose
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_cp_cell(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(cp_cell_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%htvel_ispresent = .FALSE.
|
||||
obj%gvel_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_cp_cell
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_cp_cellNose(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(cp_cellNose_type),INTENT(INOUT) :: obj
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%vnhh_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_cp_cellNose
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_scalmags(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(scalmags_type),INTENT(INOUT) :: obj
|
||||
INTEGER :: i
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
IF (ALLOCATED(obj%SiteMagnetization)) THEN
|
||||
DO i=1, SIZE(obj%SiteMagnetization)
|
||||
CALL qes_reset_SiteMoment(obj%SiteMagnetization(i))
|
||||
ENDDO
|
||||
DEALLOCATE(obj%SiteMagnetization)
|
||||
ENDIF
|
||||
obj%ndim_SiteMagnetization = 0
|
||||
obj%nat_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_scalmags
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_d3mags(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
TYPE(d3mags_type),INTENT(INOUT) :: obj
|
||||
INTEGER :: i
|
||||
!
|
||||
obj%tagname = ""
|
||||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
IF (ALLOCATED(obj%SiteMagnetization)) THEN
|
||||
DO i=1, SIZE(obj%SiteMagnetization)
|
||||
CALL qes_reset_SitMag(obj%SiteMagnetization(i))
|
||||
ENDDO
|
||||
DEALLOCATE(obj%SiteMagnetization)
|
||||
ENDIF
|
||||
obj%ndim_SiteMagnetization = 0
|
||||
obj%nat_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_d3mags
|
||||
!
|
||||
!
|
||||
SUBROUTINE qes_reset_vector(obj)
|
||||
!
|
||||
IMPLICIT NONE
|
||||
|
|
@ -1753,6 +2050,9 @@ MODULE qes_reset_module
|
|||
ENDIF
|
||||
obj%rank = 0
|
||||
obj%order = 'F'
|
||||
obj%rank_ispresent = .FALSE.
|
||||
obj%dims_ispresent = .FALSE.
|
||||
obj%order_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_matrix
|
||||
!
|
||||
|
|
@ -1774,6 +2074,7 @@ MODULE qes_reset_module
|
|||
ENDIF
|
||||
obj%rank = 0
|
||||
obj%order = 'F'
|
||||
obj%order_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_integerMatrix
|
||||
!
|
||||
|
|
@ -1787,8 +2088,9 @@ MODULE qes_reset_module
|
|||
obj%lwrite = .FALSE.
|
||||
obj%lread = .FALSE.
|
||||
!
|
||||
obj%Units_ispresent = .FALSE.
|
||||
!
|
||||
END SUBROUTINE qes_reset_scalarQuantity
|
||||
!
|
||||
!
|
||||
END MODULE qes_reset_module
|
||||
END MODULE qes_reset_module
|
||||
|
|
@ -10,7 +10,7 @@ MODULE qes_types_module
|
|||
!
|
||||
! Auto-generated code: don't edit this file
|
||||
!
|
||||
! Quantum Espresso XSD namespace: http://www.quantum-espresso.org/ns/qes/qes-1.0
|
||||
! Quantum Espresso XSD namespace: http://www.quantum-espresso.org/ns/qes/qes-1.0
|
||||
!
|
||||
USE kinds, only: DP
|
||||
!
|
||||
|
|
@ -23,7 +23,9 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: NAME
|
||||
LOGICAL :: NAME_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: VERSION
|
||||
LOGICAL :: VERSION_ispresent = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: xml_format
|
||||
!
|
||||
|
|
@ -36,7 +38,9 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: NAME
|
||||
LOGICAL :: NAME_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: VERSION
|
||||
LOGICAL :: VERSION_ispresent = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: creator
|
||||
!
|
||||
|
|
@ -49,7 +53,9 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: DATE
|
||||
LOGICAL :: DATE_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: TIME
|
||||
LOGICAL :: TIME_ispresent = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: created
|
||||
!
|
||||
|
|
@ -62,6 +68,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: name
|
||||
LOGICAL :: name_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: position
|
||||
LOGICAL :: position_ispresent = .FALSE.
|
||||
INTEGER :: index
|
||||
|
|
@ -78,8 +85,11 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: nqx1
|
||||
LOGICAL :: nqx1_ispresent = .FALSE.
|
||||
INTEGER :: nqx2
|
||||
LOGICAL :: nqx2_ispresent = .FALSE.
|
||||
INTEGER :: nqx3
|
||||
LOGICAL :: nqx3_ispresent = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: qpoint_grid
|
||||
!
|
||||
|
|
@ -92,6 +102,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: specie
|
||||
LOGICAL :: specie_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: label
|
||||
LOGICAL :: label_ispresent = .FALSE.
|
||||
!
|
||||
|
|
@ -99,6 +110,23 @@ MODULE qes_types_module
|
|||
!
|
||||
END TYPE HubbardCommon_type
|
||||
!
|
||||
TYPE :: SiteMoment_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: species
|
||||
LOGICAL :: species_ispresent = .FALSE.
|
||||
INTEGER :: atom
|
||||
LOGICAL :: atom_ispresent = .FALSE.
|
||||
REAL(DP) :: charge
|
||||
LOGICAL :: charge_ispresent = .FALSE.
|
||||
!
|
||||
REAL(DP) :: SiteMoment
|
||||
!
|
||||
END TYPE SiteMoment_type
|
||||
!
|
||||
TYPE :: HubbardJ_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
|
|
@ -106,22 +134,44 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: specie
|
||||
LOGICAL :: specie_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: label
|
||||
LOGICAL :: label_ispresent = .FALSE.
|
||||
!
|
||||
REAL(DP), DIMENSION(3) :: HubbardJ
|
||||
!
|
||||
END TYPE HubbardJ_type
|
||||
!
|
||||
TYPE :: SitMag_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: species
|
||||
LOGICAL :: species_ispresent = .FALSE.
|
||||
INTEGER :: atom
|
||||
LOGICAL :: atom_ispresent = .FALSE.
|
||||
REAL(DP) :: charge
|
||||
LOGICAL :: charge_ispresent = .FALSE.
|
||||
!
|
||||
REAL(DP), DIMENSION(3) :: SitMag
|
||||
!
|
||||
END TYPE SitMag_type
|
||||
!
|
||||
TYPE :: starting_ns_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: specie
|
||||
CHARACTER(len=256) :: label
|
||||
INTEGER :: spin
|
||||
INTEGER :: size
|
||||
CHARACTER(len=256) :: specie
|
||||
LOGICAL :: specie_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: label
|
||||
LOGICAL :: label_ispresent = .FALSE.
|
||||
INTEGER :: spin
|
||||
LOGICAL :: spin_ispresent = .FALSE.
|
||||
!
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: starting_ns
|
||||
!
|
||||
|
|
@ -133,13 +183,20 @@ MODULE qes_types_module
|
|||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: specie
|
||||
CHARACTER(len=256) :: label
|
||||
INTEGER :: spin
|
||||
INTEGER :: index
|
||||
INTEGER :: rank
|
||||
LOGICAL :: rank_ispresent = .FALSE.
|
||||
INTEGER, DIMENSION(:), ALLOCATABLE :: dims
|
||||
LOGICAL :: dims_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: order
|
||||
LOGICAL :: order_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: specie
|
||||
LOGICAL :: specie_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: label
|
||||
LOGICAL :: label_ispresent = .FALSE.
|
||||
INTEGER :: spin
|
||||
LOGICAL :: spin_ispresent = .FALSE.
|
||||
INTEGER :: index
|
||||
LOGICAL :: index_ispresent = .FALSE.
|
||||
!
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: Hubbard_ns
|
||||
!
|
||||
|
|
@ -152,6 +209,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: l_index
|
||||
LOGICAL :: l_index_ispresent = .FALSE.
|
||||
!
|
||||
INTEGER :: backL
|
||||
!
|
||||
|
|
@ -164,6 +222,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
REAL(DP) :: degauss
|
||||
LOGICAL :: degauss_ispresent = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: smearing
|
||||
!
|
||||
|
|
@ -189,8 +248,11 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: nr1
|
||||
LOGICAL :: nr1_ispresent = .FALSE.
|
||||
INTEGER :: nr2
|
||||
LOGICAL :: nr2_ispresent = .FALSE.
|
||||
INTEGER :: nr3
|
||||
LOGICAL :: nr3_ispresent = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: basisSetItem
|
||||
!
|
||||
|
|
@ -203,11 +265,17 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: nk1
|
||||
LOGICAL :: nk1_ispresent = .FALSE.
|
||||
INTEGER :: nk2
|
||||
LOGICAL :: nk2_ispresent = .FALSE.
|
||||
INTEGER :: nk3
|
||||
LOGICAL :: nk3_ispresent = .FALSE.
|
||||
INTEGER :: k1
|
||||
LOGICAL :: k1_ispresent = .FALSE.
|
||||
INTEGER :: k2
|
||||
LOGICAL :: k2_ispresent = .FALSE.
|
||||
INTEGER :: k3
|
||||
LOGICAL :: k3_ispresent = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: monkhorst_pack
|
||||
!
|
||||
|
|
@ -234,9 +302,11 @@ MODULE qes_types_module
|
|||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: ispin
|
||||
REAL(DP) :: spin_factor
|
||||
INTEGER :: size
|
||||
INTEGER :: ispin
|
||||
LOGICAL :: ispin_ispresent = .FALSE.
|
||||
REAL(DP) :: spin_factor
|
||||
LOGICAL :: spin_factor_ispresent = .FALSE.
|
||||
!
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: inputOccupations
|
||||
!
|
||||
|
|
@ -265,8 +335,9 @@ MODULE qes_types_module
|
|||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: nat
|
||||
INTEGER :: size
|
||||
INTEGER :: nat
|
||||
LOGICAL :: nat_ispresent = .FALSE.
|
||||
!
|
||||
INTEGER, DIMENSION(:), ALLOCATABLE :: equivalent_atoms
|
||||
!
|
||||
|
|
@ -296,12 +367,27 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: DATE
|
||||
LOGICAL :: DATE_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: TIME
|
||||
LOGICAL :: TIME_ispresent = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: closed
|
||||
!
|
||||
END TYPE closed_type
|
||||
!
|
||||
TYPE :: cpnumstep_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: ITERATION
|
||||
LOGICAL :: ITERATION_ispresent = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: cpnumstep
|
||||
!
|
||||
END TYPE cpnumstep_type
|
||||
!
|
||||
TYPE :: vector_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
|
|
@ -333,8 +419,11 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: rank
|
||||
LOGICAL :: rank_ispresent = .FALSE.
|
||||
INTEGER, DIMENSION(:), ALLOCATABLE :: dims
|
||||
LOGICAL :: dims_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: order
|
||||
LOGICAL :: order_ispresent = .FALSE.
|
||||
!
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: matrix
|
||||
!
|
||||
|
|
@ -349,6 +438,7 @@ MODULE qes_types_module
|
|||
INTEGER :: rank
|
||||
INTEGER, DIMENSION(:), ALLOCATABLE :: dims
|
||||
CHARACTER(len=256) :: order
|
||||
LOGICAL :: order_ispresent = .FALSE.
|
||||
!
|
||||
INTEGER, DIMENSION(:), ALLOCATABLE :: integerMatrix
|
||||
!
|
||||
|
|
@ -361,6 +451,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: Units
|
||||
LOGICAL :: Units_ispresent = .FALSE.
|
||||
!
|
||||
REAL(DP) :: scalarQuantity
|
||||
!
|
||||
|
|
@ -442,6 +533,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: name
|
||||
LOGICAL :: name_ispresent = .FALSE.
|
||||
LOGICAL :: mass_ispresent = .FALSE.
|
||||
REAL(DP) :: mass
|
||||
CHARACTER(len=256) :: pseudo_file
|
||||
|
|
@ -472,6 +564,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: space_group
|
||||
LOGICAL :: space_group_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: more_options
|
||||
LOGICAL :: more_options_ispresent = .FALSE.
|
||||
TYPE(atom_type), DIMENSION(:), ALLOCATABLE :: atom
|
||||
|
|
@ -523,6 +616,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
CHARACTER(len=256) :: species
|
||||
LOGICAL :: species_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: background
|
||||
TYPE(backL_type), DIMENSION(:), ALLOCATABLE :: l_number
|
||||
INTEGER :: ndim_l_number
|
||||
|
|
@ -656,13 +750,12 @@ MODULE qes_types_module
|
|||
INTEGER :: diago_ppcg_maxiter
|
||||
LOGICAL :: diago_david_ndim_ispresent = .FALSE.
|
||||
INTEGER :: diago_david_ndim
|
||||
!
|
||||
LOGICAL :: diago_rmm_ndim_ispresent = .FALSE.
|
||||
LOGICAL :: diago_rmm_ndim_ispresent = .FALSE.
|
||||
INTEGER :: diago_rmm_ndim
|
||||
LOGICAL :: diago_rmm_conv_ispresent = .FALSE.
|
||||
LOGICAL :: diago_rmm_conv
|
||||
LOGICAL :: diago_gs_nblock_ispresent = .FALSE.
|
||||
LOGICAL :: diago_gs_nblock_ispresent = .FALSE.
|
||||
INTEGER :: diago_gs_nblock
|
||||
LOGICAL :: diago_rmm_conv_ispresent = .FALSE.
|
||||
LOGICAL :: diago_rmm_conv
|
||||
!
|
||||
END TYPE electron_control_type
|
||||
!
|
||||
|
|
@ -726,6 +819,8 @@ MODULE qes_types_module
|
|||
REAL(DP) :: wmass
|
||||
LOGICAL :: cell_factor_ispresent = .FALSE.
|
||||
REAL(DP) :: cell_factor
|
||||
LOGICAL :: cell_do_free_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: cell_do_free
|
||||
LOGICAL :: fix_volume_ispresent = .FALSE.
|
||||
LOGICAL :: fix_volume
|
||||
LOGICAL :: fix_area_ispresent = .FALSE.
|
||||
|
|
@ -964,22 +1059,6 @@ MODULE qes_types_module
|
|||
!
|
||||
END TYPE outputPBC_type
|
||||
!
|
||||
TYPE :: magnetization_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
LOGICAL :: lsda
|
||||
LOGICAL :: noncolin
|
||||
LOGICAL :: spinorbit
|
||||
REAL(DP) :: total
|
||||
REAL(DP) :: absolute
|
||||
LOGICAL :: do_magnetization_ispresent = .FALSE.
|
||||
LOGICAL :: do_magnetization
|
||||
!
|
||||
END TYPE magnetization_type
|
||||
!
|
||||
TYPE :: total_energy_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
|
|
@ -1023,6 +1102,122 @@ MODULE qes_types_module
|
|||
!
|
||||
END TYPE ks_energies_type
|
||||
!
|
||||
TYPE :: cpstatus_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
TYPE(cpnumstep_type) :: STEP
|
||||
TYPE(scalarQuantity_type) :: TIME
|
||||
CHARACTER(len=256) :: TITLE
|
||||
TYPE(scalarQuantity_type) :: KINETIC_ENERGY
|
||||
TYPE(scalarQuantity_type) :: HARTREE_ENERGY
|
||||
TYPE(scalarQuantity_type) :: EWALD_TERM
|
||||
TYPE(scalarQuantity_type) :: GAUSS_SELFINT
|
||||
TYPE(scalarQuantity_type) :: LPSP_ENERGY
|
||||
TYPE(scalarQuantity_type) :: NLPSP_ENERGY
|
||||
TYPE(scalarQuantity_type) :: EXC_ENERGY
|
||||
TYPE(scalarQuantity_type) :: AVERAGE_POT
|
||||
TYPE(scalarQuantity_type) :: ENTHALPY
|
||||
!
|
||||
END TYPE cpstatus_type
|
||||
!
|
||||
TYPE :: cp_ionPos_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: stau
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: svel
|
||||
LOGICAL :: taui_ispresent = .FALSE.
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: taui
|
||||
LOGICAL :: cdmi_ispresent = .FALSE.
|
||||
REAL(DP), DIMENSION(3) :: cdmi
|
||||
LOGICAL :: force_ispresent = .FALSE.
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: force
|
||||
!
|
||||
END TYPE cp_ionPos_type
|
||||
!
|
||||
TYPE :: cp_ionsNose_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: nhpcl
|
||||
INTEGER :: nhpdim
|
||||
REAL(DP) :: xnhp
|
||||
LOGICAL :: vnhp_ispresent = .FALSE.
|
||||
REAL(DP) :: vnhp
|
||||
!
|
||||
END TYPE cp_ionsNose_type
|
||||
!
|
||||
TYPE :: cp_elecNose_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
REAL(DP) :: xnhe
|
||||
LOGICAL :: vnhe_ispresent = .FALSE.
|
||||
REAL(DP) :: vnhe
|
||||
!
|
||||
END TYPE cp_elecNose_type
|
||||
!
|
||||
TYPE :: cp_cell_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: ht
|
||||
LOGICAL :: htvel_ispresent = .FALSE.
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: htvel
|
||||
LOGICAL :: gvel_ispresent = .FALSE.
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: gvel
|
||||
!
|
||||
END TYPE cp_cell_type
|
||||
!
|
||||
TYPE :: cp_cellNose_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: xnhh
|
||||
LOGICAL :: vnhh_ispresent = .FALSE.
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: vnhh
|
||||
!
|
||||
END TYPE cp_cellNose_type
|
||||
!
|
||||
TYPE :: scalmags_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: nat
|
||||
LOGICAL :: nat_ispresent = .FALSE.
|
||||
TYPE(SiteMoment_type), DIMENSION(:), ALLOCATABLE :: SiteMagnetization
|
||||
INTEGER :: ndim_SiteMagnetization
|
||||
!
|
||||
END TYPE scalmags_type
|
||||
!
|
||||
TYPE :: d3mags_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: nat
|
||||
LOGICAL :: nat_ispresent = .FALSE.
|
||||
TYPE(SitMag_type), DIMENSION(:), ALLOCATABLE :: SiteMagnetization
|
||||
INTEGER :: ndim_SiteMagnetization
|
||||
!
|
||||
END TYPE d3mags_type
|
||||
!
|
||||
TYPE :: timing_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
|
|
@ -1043,6 +1238,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: ntyp
|
||||
LOGICAL :: ntyp_ispresent = .FALSE.
|
||||
CHARACTER(len=256) :: pseudo_dir
|
||||
LOGICAL :: pseudo_dir_ispresent = .FALSE.
|
||||
TYPE(species_type), DIMENSION(:), ALLOCATABLE :: species
|
||||
|
|
@ -1057,6 +1253,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: nat
|
||||
LOGICAL :: nat_ispresent = .FALSE.
|
||||
REAL(DP) :: alat
|
||||
LOGICAL :: alat_ispresent = .FALSE.
|
||||
INTEGER :: bravais_index
|
||||
|
|
@ -1172,8 +1369,8 @@ MODULE qes_types_module
|
|||
CHARACTER(len=256) :: assume_isolated
|
||||
LOGICAL :: esm_ispresent = .FALSE.
|
||||
TYPE(esm_type) :: esm
|
||||
LOGICAL :: fcp_ispresent = .FALSE.
|
||||
LOGICAL :: fcp
|
||||
LOGICAL :: fcp_opt_ispresent = .FALSE.
|
||||
LOGICAL :: fcp_opt
|
||||
LOGICAL :: fcp_mu_ispresent = .FALSE.
|
||||
REAL(DP) :: fcp_mu
|
||||
!
|
||||
|
|
@ -1261,6 +1458,29 @@ MODULE qes_types_module
|
|||
!
|
||||
END TYPE symmetries_type
|
||||
!
|
||||
TYPE :: magnetization_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
LOGICAL :: lsda
|
||||
LOGICAL :: noncolin
|
||||
LOGICAL :: spinorbit
|
||||
LOGICAL :: total_ispresent = .FALSE.
|
||||
REAL(DP) :: total
|
||||
LOGICAL :: total_vec_ispresent = .FALSE.
|
||||
REAL(DP), DIMENSION(3) :: total_vec
|
||||
REAL(DP) :: absolute
|
||||
LOGICAL :: Scalar_Site_Magnetic_Moments_ispresent = .FALSE.
|
||||
TYPE(scalmags_type) :: Scalar_Site_Magnetic_Moments
|
||||
LOGICAL :: Site_Magnetizations_ispresent = .FALSE.
|
||||
TYPE(d3mags_type) :: Site_Magnetizations
|
||||
LOGICAL :: do_magnetization_ispresent = .FALSE.
|
||||
LOGICAL :: do_magnetization
|
||||
!
|
||||
END TYPE magnetization_type
|
||||
!
|
||||
TYPE :: band_structure_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
|
|
@ -1298,6 +1518,24 @@ MODULE qes_types_module
|
|||
!
|
||||
END TYPE band_structure_type
|
||||
!
|
||||
TYPE :: cpstep_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
LOGICAL :: ACCUMULATORS_ispresent = .FALSE.
|
||||
REAL(DP), DIMENSION(:), ALLOCATABLE :: ACCUMULATORS
|
||||
TYPE(cp_ionPos_type) :: IONS_POSITIONS
|
||||
TYPE(cp_ionsNose_type) :: IONS_NOSE
|
||||
LOGICAL :: ekincm_ispresent = .FALSE.
|
||||
REAL(DP) :: ekincm
|
||||
TYPE(cp_elecNose_type) :: ELECTRONS_NOSE
|
||||
TYPE(cp_cell_type) :: CELL_PARAMETERS
|
||||
TYPE(cp_cellNose_type) :: CELL_NOSE
|
||||
!
|
||||
END TYPE cpstep_type
|
||||
!
|
||||
TYPE :: step_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
|
|
@ -1305,6 +1543,7 @@ MODULE qes_types_module
|
|||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: n_step
|
||||
LOGICAL :: n_step_ispresent = .FALSE.
|
||||
TYPE(scf_conv_type) :: scf_conv
|
||||
TYPE(atomic_structure_type) :: atomic_structure
|
||||
TYPE(total_energy_type) :: total_energy
|
||||
|
|
@ -1351,6 +1590,19 @@ MODULE qes_types_module
|
|||
!
|
||||
END TYPE outputElectricField_type
|
||||
!
|
||||
TYPE :: cptimesteps_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
LOGICAL :: lwrite = .FALSE.
|
||||
LOGICAL :: lread = .FALSE.
|
||||
!
|
||||
INTEGER :: nt
|
||||
LOGICAL :: nt_ispresent = .FALSE.
|
||||
TYPE(cpstep_type) :: STEP0
|
||||
TYPE(cpstep_type) :: STEPM
|
||||
!
|
||||
END TYPE cptimesteps_type
|
||||
!
|
||||
TYPE :: input_type
|
||||
!
|
||||
CHARACTER(len=100) :: tagname
|
||||
|
|
@ -1440,8 +1692,12 @@ MODULE qes_types_module
|
|||
INTEGER :: ndim_step
|
||||
LOGICAL :: output_ispresent = .FALSE.
|
||||
TYPE(output_type) :: output
|
||||
LOGICAL :: status_ispresent = .FALSE.
|
||||
INTEGER :: status
|
||||
LOGICAL :: STATUS_ispresent = .FALSE.
|
||||
TYPE(cpstatus_type) :: STATUS
|
||||
LOGICAL :: TIMESTEPS_ispresent = .FALSE.
|
||||
TYPE(cptimesteps_type) :: TIMESTEPS
|
||||
LOGICAL :: exit_status_ispresent = .FALSE.
|
||||
INTEGER :: exit_status
|
||||
LOGICAL :: cputime_ispresent = .FALSE.
|
||||
INTEGER :: cputime
|
||||
LOGICAL :: timing_info_ispresent = .FALSE.
|
||||
|
|
@ -1452,4 +1708,4 @@ MODULE qes_types_module
|
|||
END TYPE espresso_type
|
||||
!
|
||||
!
|
||||
END MODULE qes_types_module
|
||||
END MODULE qes_types_module
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -581,7 +581,7 @@ SUBROUTINE qexsd_init_clocks (timing_, total_clock, partial_clocks)
|
|||
IF ( TRIM(total_clock) == clock_label(ic) ) EXIT
|
||||
END DO
|
||||
t = get_cpu_and_wall(ic)
|
||||
CALL qes_init ( total_, "total", TRIM(clock_label(ic)), t(1), t(2) )
|
||||
CALL qes_init ( total_, "total", TRIM(clock_label(ic)), CPU = t(1), WALL = t(2) )
|
||||
IF ( partial_ndim .GT. 0 ) THEN
|
||||
ALLOCATE(partial_(partial_ndim), match(nclock) )
|
||||
DO ipar = 1, partial_ndim
|
||||
|
|
@ -590,10 +590,10 @@ SUBROUTINE qexsd_init_clocks (timing_, total_clock, partial_clocks)
|
|||
nc = get_index(.TRUE., match)
|
||||
IF (nc == ic) CYCLE
|
||||
t = get_cpu_and_wall(nc)
|
||||
CALL qes_init(partial_(ipar), "partial", TRIM(clock_label(nc)), t(1), t(2),&
|
||||
called(nc))
|
||||
CALL qes_init(partial_(ipar), "partial", TRIM(clock_label(nc)), CPU = t(1), WALL = t(2), &
|
||||
CALLS = called(nc))
|
||||
ELSE
|
||||
CALL qes_init (partial_(ipar), "partial", "not_found", -1.d0, -1.d0, 0)
|
||||
CALL qes_init (partial_(ipar), "partial", "not_found", CPU = -1.d0, WALL = -1.d0, CALLS = 0)
|
||||
partial_(ipar)%lwrite=.FALSE.
|
||||
END IF
|
||||
END DO
|
||||
|
|
|
|||
|
|
@ -153,7 +153,7 @@ CONTAINS
|
|||
STARTING_MAGNETIZATION = start_mag_, SPIN_TETA = spin_teta, SPIN_PHI = spin_phi )
|
||||
ENDDO
|
||||
!
|
||||
CALL qes_init (obj, "atomic_species", nsp, species)
|
||||
CALL qes_init (obj, "atomic_species", NTYP = nsp, SPECIES = species)
|
||||
!
|
||||
DO i = 1, nsp
|
||||
CALL qes_reset (species(i))
|
||||
|
|
@ -503,7 +503,7 @@ CONTAINS
|
|||
!
|
||||
ALLOCATE (objs(nsp))
|
||||
DO i = 1, nsp
|
||||
CALL qes_init( objs(i), TRIM(tag), TRIM(species(i)), dati(i), TRIM(labs(i)))
|
||||
CALL qes_init( objs(i), TRIM(tag), TRIM(species(i)), TRIM(labs(i)), dati(i))
|
||||
IF (TRIM(labs(i)) =='no Hubbard') objs(i)%lwrite = .FALSE.
|
||||
END DO
|
||||
END SUBROUTINE init_hubbard_commons
|
||||
|
|
@ -777,22 +777,110 @@ CONTAINS
|
|||
!
|
||||
!
|
||||
!---------------------------------------------------------------------------------------
|
||||
SUBROUTINE qexsd_init_magnetization(obj, lsda, noncolin, spinorbit, total_mag, total_mag_nc, &
|
||||
absolute_mag, do_magnetization)
|
||||
SUBROUTINE qexsd_init_magnetization(obj, lsda, noncolin, spinorbit, total_mag, total_mag_nc, absolute_mag, &
|
||||
atm, ityp, site_mag_pol, site_mag, site_charges, do_magnetization)
|
||||
!------------------------------------------------------------------------------------
|
||||
IMPLICIT NONE
|
||||
!
|
||||
TYPE(magnetization_type) :: obj
|
||||
LOGICAL, INTENT(IN) :: lsda, noncolin, spinorbit
|
||||
REAL(DP), INTENT(IN) :: total_mag, absolute_mag
|
||||
REAL(DP), INTENT(IN) :: total_mag_nc(3)
|
||||
LOGICAL,OPTIONAL,INTENT(IN) :: do_magnetization
|
||||
TYPE(magnetization_type) :: obj
|
||||
!! magnetization object to initialize
|
||||
LOGICAL, INTENT(IN) :: lsda, noncolin, spinorbit
|
||||
!! flag: true for spin-polarized calculations
|
||||
!! flag: true for noncolinear calculations
|
||||
!! flag: true for fully relativistic calculations
|
||||
REAL(DP),OPTIONAL,INTENT(IN) :: total_mag
|
||||
!! total scalar magnetization present for spin-polarized calculation
|
||||
REAL(DP), INTENT(IN) :: absolute_mag
|
||||
!! sum of the magnetization's module (scalar or colinear)
|
||||
CHARACTER(LEN=*),INTENT(IN) :: atm(:)
|
||||
!! species labels
|
||||
INTEGER,INTENT(IN) :: ityp(:)
|
||||
!! species index for each atom
|
||||
REAL(DP),OPTIONAL,INTENT(IN) :: total_mag_nc(3)
|
||||
!! total magnetization (vector) present for noncolinear magnetic calculations
|
||||
REAL(DP),OPTIONAL,INTENT(IN) :: site_charges(:)
|
||||
!! array with the estimate charge of the site
|
||||
LOGICAL,OPTIONAL, INTENT(IN) :: do_magnetization
|
||||
!! flag: true if the noncolinear calculation has a finite magnetization
|
||||
REAL(DP),DIMENSION(:,:),OPTIONAL,INTENT(IN) :: site_mag
|
||||
!! array with the estimated magnetization per site (noncollinear case)
|
||||
REAL(DP),DIMENSION(:) ,OPTIONAL,INTENT(IN) :: site_mag_pol
|
||||
!! array with the magnetic polarization per site (nspin=2 case)
|
||||
!
|
||||
CALL qes_init(obj, "magnetization", lsda, noncolin, spinorbit, total_mag, absolute_mag, &
|
||||
do_magnetization)
|
||||
INTEGER :: iobj
|
||||
TYPE (scalmags_type),TARGET :: smag_obj
|
||||
TYPE (scalmags_type),POINTER :: smag_ptr => NULL()
|
||||
TYPE (d3mags_type), TARGET :: vmag_obj
|
||||
TYPE (d3mags_type), POINTER :: vmag_ptr => NULL()
|
||||
IF (PRESENT(site_mag_pol)) THEN
|
||||
CALL qexsd_init_scalmags(smag_obj, SIZE(site_mag_pol), site_mag_pol, ityp, atm, site_charges)
|
||||
smag_ptr => smag_obj
|
||||
ELSE IF (PRESENT(site_mag)) THEN
|
||||
CALL qexsd_init_d3mags (vmag_obj, SIZE(site_mag, 2), site_mag, ityp, atm, site_charges )
|
||||
vmag_ptr => vmag_obj
|
||||
END IF
|
||||
CALL qes_init(obj, "magnetization", lsda, noncolin, spinorbit, absolute_mag, total_mag, total_mag_nc,&
|
||||
smag_ptr, vmag_ptr, do_magnetization)
|
||||
!
|
||||
END SUBROUTINE qexsd_init_magnetization
|
||||
!
|
||||
!----------------------------------------------------------------------------------------------
|
||||
SUBROUTINE qexsd_init_scalmags(obj, nat_, data, ityp, atm, charges)
|
||||
!! stores site scalar magnetization into a structure for XML output
|
||||
!-------------------------------------------------------------------------------------------
|
||||
IMPLICIT NONE
|
||||
TYPE (scalmags_type),INTENT(INOUT) :: obj
|
||||
!! structure where to store data
|
||||
INTEGER :: nat_
|
||||
!! number of atomic sites
|
||||
REAL(DP), INTENT(IN) :: data (:)
|
||||
!! site magnetizations
|
||||
REAL(DP), OPTIONAL,INTENT(IN) :: charges(:)
|
||||
!! site charges
|
||||
INTEGER,INTENT(IN) :: ityp(:)
|
||||
!! species index for each atom
|
||||
CHARACTER(LEN=*),INTENT(IN) :: atm(:)
|
||||
!! species labels
|
||||
!
|
||||
INTEGER :: ia
|
||||
TYPE(SiteMoment_type),ALLOCATABLE :: site_obj(:)
|
||||
ALLOCATE (site_obj(nat_))
|
||||
DO ia = 1, nat_
|
||||
CALL qes_init(site_obj(ia), "SiteMagnetization", SPECIES=atm(ityp(ia)), ATOM=ia, CHARGE = charges(ia), &
|
||||
SiteMoment= data(ia))
|
||||
END DO
|
||||
CALL qes_init(obj, "Scalar_Site_Magnetic_Moments", NAT = nat_, SiteMagnetization=site_obj )
|
||||
DEALLOCATE (site_obj)
|
||||
END SUBROUTINE qexsd_init_scalmags
|
||||
!
|
||||
!
|
||||
!---------------------------------------------------------------------------------------
|
||||
SUBROUTINE qexsd_init_d3mags (obj, nat_, data, ityp, atm, charges)
|
||||
!---------------------------------------------------------------------------------------
|
||||
IMPLICIT NONE
|
||||
TYPE (d3mags_type),INTENT(INOUT) :: obj
|
||||
!! structure where to store data
|
||||
INTEGER :: nat_
|
||||
!! number of atomic sites
|
||||
REAL(DP), INTENT(IN) :: data (:,:)
|
||||
!! site magnetizations (vectors)
|
||||
REAL(DP), OPTIONAL,INTENT(IN) :: charges(:)
|
||||
!! site charges
|
||||
INTEGER,INTENT(IN) :: ityp(:)
|
||||
!! species index for each atom
|
||||
CHARACTER(LEN=*),INTENT(IN) :: atm(:)
|
||||
!! species labels
|
||||
!
|
||||
INTEGER :: ia
|
||||
TYPE(SitMag_type),ALLOCATABLE :: site_obj(:)
|
||||
ALLOCATE (site_obj(nat_))
|
||||
DO ia = 1, nat_
|
||||
CALL qes_init(site_obj(ia), "SiteMagnetization", SPECIES=atm(ityp(ia)), ATOM=ia, CHARGE = charges(ia), &
|
||||
SitMag = data(1:3,ia))
|
||||
END DO
|
||||
CALL qes_init(obj, "Site_Magnetizations", NAT = nat_, SiteMagnetization = site_obj )
|
||||
DEALLOCATE (site_obj)
|
||||
END SUBROUTINE qexsd_init_d3mags
|
||||
!
|
||||
!---------------------------------------------------------------------------------------
|
||||
SUBROUTINE qexsd_init_band_structure(obj, lsda, noncolin, lspinorb, nelec, n_wfc_at, et, wg, nks, xk, ngk, wk, &
|
||||
|
|
|
|||
|
|
@ -476,7 +476,7 @@ MODULE qexsd_input
|
|||
!
|
||||
IF (esm_ispresent) THEN
|
||||
IF (PRESENT(fcp)) THEN
|
||||
CALL qes_init (obj, TAGNAME, ASSUME_ISOLATED=assume_isolated, ESM=esm_obj, FCP=fcp, FCP_MU=fcp_mu)
|
||||
CALL qes_init (obj, TAGNAME, ASSUME_ISOLATED=assume_isolated, ESM=esm_obj, FCP_OPT=fcp, FCP_MU=fcp_mu)
|
||||
ELSE
|
||||
CALL qes_init (obj, TAGNAME, ASSUME_ISOLATED=assume_isolated, ESM=esm_obj)
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -47,6 +47,7 @@ MODULE pw_restart_new
|
|||
IMPLICIT NONE
|
||||
!
|
||||
CHARACTER(LEN=6), EXTERNAL :: int_to_char
|
||||
REAL(DP),ALLOCATABLE :: local_charges(:), local_mag(:,:)
|
||||
PRIVATE
|
||||
PUBLIC :: pw_write_schema, write_collected_wfc
|
||||
PUBLIC :: read_xml_file, read_collected_wfc
|
||||
|
|
@ -200,7 +201,7 @@ MODULE pw_restart_new
|
|||
LOGICAL,POINTER :: ts_isol_pt, dftd3_threebody_pt, ts_vdw_isolated_pt, domag_opt
|
||||
INTEGER,POINTER :: dftd3_version_pt
|
||||
TYPE(smearing_type),TARGET :: smear_obj
|
||||
TYPE(smearing_type),POINTER:: smear_obj_ptr
|
||||
TYPE(smearing_type),POINTER:: smear_obj_ptr
|
||||
|
||||
NULLIFY( degauss_, demet_, efield_corr, potstat_corr, gatefield_corr)
|
||||
NULLIFY( gate_info_ptr, dipol_ptr, bp_obj_ptr, hybrid_obj, vdw_obj, dftU_obj, lumo_energy, ef_point)
|
||||
|
|
@ -502,12 +503,17 @@ MODULE pw_restart_new
|
|||
! ... MAGNETIZATION
|
||||
!-------------------------------------------------------------------------------
|
||||
!
|
||||
IF (noncolin) THEN
|
||||
domag_ = domag
|
||||
domag_opt=> domag_
|
||||
END IF
|
||||
CALL qexsd_init_magnetization(output_obj%magnetization, lsda, noncolin, lspinorb, &
|
||||
magtot, magtot_nc, absmag, domag_opt )
|
||||
IF (noncolin) THEN
|
||||
CALL qexsd_init_magnetization(output_obj%magnetization, lsda, noncolin, lspinorb, TOTAL_MAG_NC = magtot_nc,&
|
||||
ABSOLUTE_MAG = absmag, ATM = upf(1:nsp)%psd, ITYP = ityp, DO_MAGNETIZATION = domag, &
|
||||
SITE_MAG = local_mag, SITE_CHARGES = local_charges )
|
||||
ELSE IF (lsda) THEN
|
||||
ALLOCATE (charges(nat), mags(1,nat))
|
||||
CALL get_locals(charges, mags(1,nat), rho%of_r)
|
||||
CALL qexsd_init_magnetization(output_obj%magnetization, lsda, noncolin, lspinorb, TOTAL_MAG = magtot, &
|
||||
ABSOLUTE_MAG = absmag, ATM = upf(1:nsp)%psd, ITYP = ityp, SITE_MAG_POL = local_mag(1,1:nat), &
|
||||
SITE_CHARGES = local_charges)
|
||||
END IF
|
||||
!
|
||||
|
||||
!--------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -157,6 +157,9 @@ MODULE lsda_mod
|
|||
!! spin of the current kpoint
|
||||
INTEGER :: isk(npk)
|
||||
!! for each k-point: 1=spin up, 2=spin down
|
||||
REAL(DP),ALLOCATABLE :: local_charges(:), local_mag(:,:)
|
||||
!! used to store the local charges and magnetizatiom computed in report_mag
|
||||
!! (e.g. for printing them in the XML file)
|
||||
!
|
||||
END MODULE lsda_mod
|
||||
!
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@
|
|||
!
|
||||
!
|
||||
!----------------------------------------------------------------------------
|
||||
SUBROUTINE report_mag
|
||||
SUBROUTINE report_mag(save_locals)
|
||||
!------------------------------------------------------------------------
|
||||
!! This subroutine prints out information about the local magnetization
|
||||
!! and/or charge, integrated around the atomic positions at points which
|
||||
|
|
@ -19,9 +19,11 @@ SUBROUTINE report_mag
|
|||
use constants, ONLY: pi
|
||||
USE scf, ONLY: rho
|
||||
USE noncollin_module, ONLY: noncolin, mcons, i_cons, r_m
|
||||
USE lsda_mod, ONLY: nspin
|
||||
USE lsda_mod, ONLY: nspin, local_charges, local_mag
|
||||
!
|
||||
IMPLICIT NONE
|
||||
LOGICAL,INTENT(IN) :: save_locals
|
||||
!! if .TRUE. locals are saved in two local_charges and local_mag of lsda_mod
|
||||
!
|
||||
REAL(DP) :: theta, phi, norm, norm1
|
||||
INTEGER :: ipol, na, nt
|
||||
|
|
@ -29,7 +31,13 @@ SUBROUTINE report_mag
|
|||
!
|
||||
! get_local integrates on the previously determined points
|
||||
!
|
||||
CALL get_locals( r1_loc, m1_loc, rho%of_r )
|
||||
CALL get_locals( r1_loc, m1_loc, rho%of_r )
|
||||
IF (save_locals) THEN
|
||||
IF ALLOCATED (local_charges) DEALLOCATE (local_charges)
|
||||
IF ALLOCATED (local_mag) DEALLOCATE (local_mag)
|
||||
ALLOCATE (local_charges, SOURCE = r1_loc)
|
||||
ALLOCATE (local_mag, SOURCE = m1_loc)
|
||||
END IF
|
||||
!
|
||||
IF (nspin == 2) THEN
|
||||
WRITE( stdout, * )
|
||||
|
|
|
|||
Loading…
Reference in New Issue