mirror of https://gitlab.com/QEF/q-e.git
References to input_parameters removed for good in phonon. The solution is not
especially elegant (read values of nk1,nk2,nk3 etc are in control_ph) but this time it should work.
This commit is contained in:
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ebbb788aa8
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@ -22,7 +22,8 @@ subroutine bcast_ph_input ( )
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niter_ph, lnoloc, alpha_mix, tr2_ph, recover, &
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ldisp, reduce_io, zue, zeu, epsil, trans, &
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ldiag, lqdir, search_sym, electron_phonon, &
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qplot, only_init, only_wfc, low_directory_check
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qplot, only_init, only_wfc, low_directory_check,&
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nk1, nk2, nk3, k1, k2, k3
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USE gamma_gamma, ONLY : asr
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USE disp, ONLY : nq1, nq2, nq3
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USE partial, ONLY : nat_todo
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@ -32,7 +33,6 @@ subroutine bcast_ph_input ( )
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USE control_flags, only: iverbosity, modenum, isolve
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USE ramanm, ONLY: lraman, elop, dek, eth_rps, eth_ns
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USE check_stop, ONLY: max_seconds
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USE input_parameters, ONLY : nk1, nk2, nk3, k1, k2, k3
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USE ions_base, ONLY : amass
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USE io_global, ONLY : meta_ionode_id
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USE run_info, ONLY : title
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@ -144,7 +144,6 @@ alpha2f.o : phcom.o
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bcast_ph_input.o : ../../LR_Modules/lrcom.o
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bcast_ph_input.o : ../../Modules/check_stop.o
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bcast_ph_input.o : ../../Modules/control_flags.o
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bcast_ph_input.o : ../../Modules/input_parameters.o
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bcast_ph_input.o : ../../Modules/io_files.o
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bcast_ph_input.o : ../../Modules/io_global.o
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bcast_ph_input.o : ../../Modules/ions_base.o
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@ -1024,7 +1023,6 @@ openfilq.o : ../../LR_Modules/lrcom.o
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openfilq.o : ../../Modules/cell_base.o
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openfilq.o : ../../Modules/control_flags.o
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openfilq.o : ../../Modules/fft_base.o
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openfilq.o : ../../Modules/input_parameters.o
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openfilq.o : ../../Modules/io_files.o
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openfilq.o : ../../Modules/io_global.o
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openfilq.o : ../../Modules/ions_base.o
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@ -1123,7 +1121,6 @@ phq_readin.o : ../../Modules/check_stop.o
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phq_readin.o : ../../Modules/control_flags.o
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phq_readin.o : ../../Modules/fft_base.o
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phq_readin.o : ../../Modules/funct.o
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phq_readin.o : ../../Modules/input_parameters.o
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phq_readin.o : ../../Modules/io_files.o
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phq_readin.o : ../../Modules/io_global.o
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phq_readin.o : ../../Modules/ions_base.o
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@ -23,7 +23,7 @@ SUBROUTINE openfilq()
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USE io_files, ONLY : tmp_dir, diropn, seqopn, nwordwfcU
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USE control_ph, ONLY : epsil, zue, ext_recover, trans, &
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tmp_dir_phq, start_irr, last_irr, xmldyn, &
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all_done
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all_done, newgrid
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USE save_ph, ONLY : tmp_dir_save
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USE ions_base, ONLY : nat
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USE cell_base, ONLY : at
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@ -41,7 +41,6 @@ SUBROUTINE openfilq()
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USE buffers, ONLY : open_buffer, close_buffer
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USE ramanm, ONLY : lraman, elop, iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2
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USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der
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USE input_parameters,ONLY : nk1, nk2, nk3
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USE el_phon, ONLY : elph, elph_mat, iunwfcwann, lrwfcr
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USE dfile_star, ONLY : dvscf_star
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USE dfile_autoname, ONLY : dfile_name
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@ -82,7 +81,7 @@ SUBROUTINE openfilq()
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ENDIF
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ELSE
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! this is the standard treatment
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IF (lgamma.AND.modenum==0.AND.nk1.eq.0.AND.nk2.eq.0.AND.nk3.eq.0 ) tmp_dir=tmp_dir_save
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IF (lgamma.AND.modenum==0.AND..NOT.newgrid ) tmp_dir=tmp_dir_save
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ENDIF
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!!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!!
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iuwfc = 20
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@ -255,8 +255,10 @@ MODULE control_ph
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lqdir=.FALSE., & ! if true each q writes in its directory
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qplot=.FALSE., & ! if true the q are read from input
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xmldyn=.FALSE., & ! if true the dynamical matrix is in xml form
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all_done, & ! if .TRUE. all representations have been done
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newgrid=.FALSE. ! if .TRUE. use new k-point grid nk1,nk2,nk3
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all_done ! if .TRUE. all representations have been done
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!
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LOGICAL :: newgrid=.FALSE. ! if .TRUE. use new k-point grid nk1,nk2,nk3
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INTEGER :: nk1,nk2,nk3, k1,k2,k3 ! new Monkhorst-Pack k-point grid
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!
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END MODULE control_ph
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!
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@ -22,7 +22,6 @@ SUBROUTINE phq_readin()
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USE mp_world, ONLY : world_comm
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USE ions_base, ONLY : amass, atm
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USE check_stop, ONLY : max_seconds
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USE input_parameters, ONLY : nk1, nk2, nk3, k1, k2, k3
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USE start_k, ONLY : reset_grid
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USE klist, ONLY : xk, nks, nkstot, lgauss, two_fermi_energies, ltetra
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USE control_flags, ONLY : gamma_only, tqr, restart, io_level, &
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@ -43,8 +42,7 @@ SUBROUTINE phq_readin()
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ext_recover, ext_restart, u_from_file, ldiag, &
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search_sym, lqdir, electron_phonon, tmp_dir_phq, &
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rec_code_read, qplot, only_init, only_wfc, &
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low_directory_check
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low_directory_check, nk1, nk2, nk3, k1, k2, k3
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USE save_ph, ONLY : tmp_dir_save, save_ph_input_variables
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USE gamma_gamma, ONLY : asr
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USE partial, ONLY : atomo, nat_todo, nat_todo_input
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@ -160,9 +158,9 @@ SUBROUTINE phq_readin()
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! ldiag : if .true. force diagonalization of the dyn mat
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! lqdir : if .true. each q writes in its own directory
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! search_sym : if .true. analyze symmetry if possible
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! nk1,nk2,nk3,
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! ik1, ik2, ik3: when specified in input it uses for the phonon run
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! a different mesh than that used for the charge density.
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! nk1,nk2,nk3, k1,k2,k3 :
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! when specified in input, the phonon run uses a different
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! k-point mesh from that used for the charge density.
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!
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! dvscf_star%open : if .true. write in dvscf_star%dir the dvscf_q
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! 'for all q' in the star of q with suffix dvscf_star%ext.
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@ -678,8 +676,8 @@ SUBROUTINE phq_readin()
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magnetic_sym=noncolin .AND. domag
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!
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! init_start_grid returns .true. if a new k-point grid is set from values
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! read from input (this happens if nk1*nk2*nk3, else it returns .false.,
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! leaves the current values, as read in read_file, unchanged)
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! read from input (this happens if nk1*nk2*nk3 > 0; otherwise reset_grid
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! returns .false., leaves the current values, read in read_file, unchanged)
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!
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newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3)
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!
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