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:
Paolo Giannozzi 2019-08-08 09:13:29 +02:00
parent ebbb788aa8
commit fcfa0ad744
5 changed files with 14 additions and 18 deletions

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@ -22,7 +22,8 @@ subroutine bcast_ph_input ( )
niter_ph, lnoloc, alpha_mix, tr2_ph, recover, &
ldisp, reduce_io, zue, zeu, epsil, trans, &
ldiag, lqdir, search_sym, electron_phonon, &
qplot, only_init, only_wfc, low_directory_check
qplot, only_init, only_wfc, low_directory_check,&
nk1, nk2, nk3, k1, k2, k3
USE gamma_gamma, ONLY : asr
USE disp, ONLY : nq1, nq2, nq3
USE partial, ONLY : nat_todo
@ -32,7 +33,6 @@ subroutine bcast_ph_input ( )
USE control_flags, only: iverbosity, modenum, isolve
USE ramanm, ONLY: lraman, elop, dek, eth_rps, eth_ns
USE check_stop, ONLY: max_seconds
USE input_parameters, ONLY : nk1, nk2, nk3, k1, k2, k3
USE ions_base, ONLY : amass
USE io_global, ONLY : meta_ionode_id
USE run_info, ONLY : title

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@ -144,7 +144,6 @@ alpha2f.o : phcom.o
bcast_ph_input.o : ../../LR_Modules/lrcom.o
bcast_ph_input.o : ../../Modules/check_stop.o
bcast_ph_input.o : ../../Modules/control_flags.o
bcast_ph_input.o : ../../Modules/input_parameters.o
bcast_ph_input.o : ../../Modules/io_files.o
bcast_ph_input.o : ../../Modules/io_global.o
bcast_ph_input.o : ../../Modules/ions_base.o
@ -1024,7 +1023,6 @@ openfilq.o : ../../LR_Modules/lrcom.o
openfilq.o : ../../Modules/cell_base.o
openfilq.o : ../../Modules/control_flags.o
openfilq.o : ../../Modules/fft_base.o
openfilq.o : ../../Modules/input_parameters.o
openfilq.o : ../../Modules/io_files.o
openfilq.o : ../../Modules/io_global.o
openfilq.o : ../../Modules/ions_base.o
@ -1123,7 +1121,6 @@ phq_readin.o : ../../Modules/check_stop.o
phq_readin.o : ../../Modules/control_flags.o
phq_readin.o : ../../Modules/fft_base.o
phq_readin.o : ../../Modules/funct.o
phq_readin.o : ../../Modules/input_parameters.o
phq_readin.o : ../../Modules/io_files.o
phq_readin.o : ../../Modules/io_global.o
phq_readin.o : ../../Modules/ions_base.o

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@ -23,7 +23,7 @@ SUBROUTINE openfilq()
USE io_files, ONLY : tmp_dir, diropn, seqopn, nwordwfcU
USE control_ph, ONLY : epsil, zue, ext_recover, trans, &
tmp_dir_phq, start_irr, last_irr, xmldyn, &
all_done
all_done, newgrid
USE save_ph, ONLY : tmp_dir_save
USE ions_base, ONLY : nat
USE cell_base, ONLY : at
@ -41,7 +41,6 @@ SUBROUTINE openfilq()
USE buffers, ONLY : open_buffer, close_buffer
USE ramanm, ONLY : lraman, elop, iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2
USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der
USE input_parameters,ONLY : nk1, nk2, nk3
USE el_phon, ONLY : elph, elph_mat, iunwfcwann, lrwfcr
USE dfile_star, ONLY : dvscf_star
USE dfile_autoname, ONLY : dfile_name
@ -82,7 +81,7 @@ SUBROUTINE openfilq()
ENDIF
ELSE
! this is the standard treatment
IF (lgamma.AND.modenum==0.AND.nk1.eq.0.AND.nk2.eq.0.AND.nk3.eq.0 ) tmp_dir=tmp_dir_save
IF (lgamma.AND.modenum==0.AND..NOT.newgrid ) tmp_dir=tmp_dir_save
ENDIF
!!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!!
iuwfc = 20

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@ -255,8 +255,10 @@ MODULE control_ph
lqdir=.FALSE., & ! if true each q writes in its directory
qplot=.FALSE., & ! if true the q are read from input
xmldyn=.FALSE., & ! if true the dynamical matrix is in xml form
all_done, & ! if .TRUE. all representations have been done
newgrid=.FALSE. ! if .TRUE. use new k-point grid nk1,nk2,nk3
all_done ! if .TRUE. all representations have been done
!
LOGICAL :: newgrid=.FALSE. ! if .TRUE. use new k-point grid nk1,nk2,nk3
INTEGER :: nk1,nk2,nk3, k1,k2,k3 ! new Monkhorst-Pack k-point grid
!
END MODULE control_ph
!

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@ -22,7 +22,6 @@ SUBROUTINE phq_readin()
USE mp_world, ONLY : world_comm
USE ions_base, ONLY : amass, atm
USE check_stop, ONLY : max_seconds
USE input_parameters, ONLY : nk1, nk2, nk3, k1, k2, k3
USE start_k, ONLY : reset_grid
USE klist, ONLY : xk, nks, nkstot, lgauss, two_fermi_energies, ltetra
USE control_flags, ONLY : gamma_only, tqr, restart, io_level, &
@ -43,8 +42,7 @@ SUBROUTINE phq_readin()
ext_recover, ext_restart, u_from_file, ldiag, &
search_sym, lqdir, electron_phonon, tmp_dir_phq, &
rec_code_read, qplot, only_init, only_wfc, &
low_directory_check
low_directory_check, nk1, nk2, nk3, k1, k2, k3
USE save_ph, ONLY : tmp_dir_save, save_ph_input_variables
USE gamma_gamma, ONLY : asr
USE partial, ONLY : atomo, nat_todo, nat_todo_input
@ -160,9 +158,9 @@ SUBROUTINE phq_readin()
! ldiag : if .true. force diagonalization of the dyn mat
! lqdir : if .true. each q writes in its own directory
! search_sym : if .true. analyze symmetry if possible
! nk1,nk2,nk3,
! ik1, ik2, ik3: when specified in input it uses for the phonon run
! a different mesh than that used for the charge density.
! nk1,nk2,nk3, k1,k2,k3 :
! when specified in input, the phonon run uses a different
! k-point mesh from that used for the charge density.
!
! dvscf_star%open : if .true. write in dvscf_star%dir the dvscf_q
! 'for all q' in the star of q with suffix dvscf_star%ext.
@ -678,8 +676,8 @@ SUBROUTINE phq_readin()
magnetic_sym=noncolin .AND. domag
!
! init_start_grid returns .true. if a new k-point grid is set from values
! read from input (this happens if nk1*nk2*nk3, else it returns .false.,
! leaves the current values, as read in read_file, unchanged)
! read from input (this happens if nk1*nk2*nk3 > 0; otherwise reset_grid
! returns .false., leaves the current values, read in read_file, unchanged)
!
newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3)
!