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Moving some routines from PH to LR_Modules

This commit is contained in:
Iurii Timrov 2018-08-01 09:24:48 +00:00 committed by Pietro Delugas
parent 0f2ebedc42
commit 239bdc1a44
36 changed files with 122 additions and 104 deletions
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12
LR_Modules/Makefile
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@ -10,12 +10,15 @@ adddvscf.o \
addusdbec.o \
addusdbec_nc.o \
apply_dpot.o \
addusldos.o \
adddvepsi_us.o \
cft_wave.o \
cgsolve_all.o \
cg_psi.o \
ch_psi_all.o \
commutator_Hx_psi.o \
Coul_cut_2D_ph.o \
check_q_points_sym.o \
dfpt_tetra_mod.o \
dynmat_sub.o \
h_prec.o \
@ -33,14 +36,19 @@ set_dbecsum_nc.o \
set_int3_nc.o \
smallgq.o \
lr_sm1_psi.o \
localdos.o \
setup_dgc.o \
compute_vsgga.o \
setup_dmuxc.o \
setup_nbnd_occ.o \
setup_alpha_pv.o \
qdipol_cryst.o \
adddvepsi_us.o \
set_small_group_of_q.o \
sgam_ph.o \
star_q.o \
setqmod.o \
qdipol_cryst.o \
mode_group.o \
mix_pot.o \
lrcom.o
TLDEPS=libfft mods

0
PHonon/PH/addusldos.f90 → LR_Modules/addusldos.f90
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0
PHonon/PH/check_q_points_sym.f90 → LR_Modules/check_q_points_sym.f90
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2
PHonon/PH/localdos.f90 → LR_Modules/localdos.f90
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@ -35,7 +35,7 @@ subroutine localdos_paw (ldos, ldoss, becsum1, dos_ef)
USE uspp_param,ONLY: upf, nh, nhm
USE qpoint, ONLY : nksq
USE control_lr,ONLY : nbnd_occ
USE units_ph, ONLY : iuwfc, lrwfc
USE units_lr, ONLY : iuwfc, lrwfc
USE mp_pools, ONLY : inter_pool_comm
USE mp, ONLY : mp_sum
USE dfpt_tetra_mod, ONLY : dfpt_tetra_delta

15
LR_Modules/lrcom.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2016 Quantum ESPRESSO group
! Copyright (C) 2001-2018 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -157,3 +157,16 @@ MODULE lrus
! localized on atoms N and P.
!
END MODULE lrus
!
MODULE units_lr
!
USE kinds, ONLY : DP
!
! ... These are the units used in the linear response calculations
!
SAVE
!
INTEGER :: iuwfc, & ! iunit with the wavefunctions
lrwfc ! the length of wavefunction record
!
END MODULE units_lr

44
LR_Modules/make.depend
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@ -38,6 +38,14 @@ addusdbec_nc.o : ../Modules/noncol.o
addusdbec_nc.o : ../Modules/uspp.o
addusdbec_nc.o : ../PW/src/pwcom.o
addusdbec_nc.o : lrcom.o
addusldos.o : ../FFTXlib/fft_interfaces.o
addusldos.o : ../Modules/fft_base.o
addusldos.o : ../Modules/ions_base.o
addusldos.o : ../Modules/kind.o
addusldos.o : ../Modules/noncol.o
addusldos.o : ../Modules/recvec.o
addusldos.o : ../Modules/uspp.o
addusldos.o : ../Modules/wavefunctions.o
apply_dpot.o : ../Modules/fft_base.o
apply_dpot.o : ../Modules/kind.o
apply_dpot.o : ../Modules/mp_bands.o
@ -63,16 +71,20 @@ ch_psi_all.o : ../Modules/cell_base.o
ch_psi_all.o : ../Modules/control_flags.o
ch_psi_all.o : ../Modules/fft_base.o
ch_psi_all.o : ../Modules/funct.o
ch_psi_all.o : ../Modules/io_files.o
ch_psi_all.o : ../Modules/kind.o
ch_psi_all.o : ../Modules/mp_bands.o
ch_psi_all.o : ../Modules/noncol.o
ch_psi_all.o : ../Modules/recvec.o
ch_psi_all.o : ../Modules/uspp.o
ch_psi_all.o : ../Modules/wavefunctions.o
ch_psi_all.o : ../PW/src/buffers.o
ch_psi_all.o : ../PW/src/ldaU.o
ch_psi_all.o : ../PW/src/pwcom.o
ch_psi_all.o : ../PW/src/realus.o
ch_psi_all.o : ../UtilXlib/mp.o
ch_psi_all.o : lrcom.o
check_q_points_sym.o : ../Modules/kind.o
commutator_Hx_psi.o : ../Modules/becmod.o
commutator_Hx_psi.o : ../Modules/cell_base.o
commutator_Hx_psi.o : ../Modules/control_flags.o
@ -189,6 +201,22 @@ incdrhoscf_nc.o : ../Modules/wavefunctions.o
incdrhoscf_nc.o : ../PW/src/pwcom.o
incdrhoscf_nc.o : ../UtilXlib/mp.o
incdrhoscf_nc.o : lrcom.o
localdos.o : ../FFTXlib/fft_interfaces.o
localdos.o : ../Modules/becmod.o
localdos.o : ../Modules/cell_base.o
localdos.o : ../Modules/fft_base.o
localdos.o : ../Modules/ions_base.o
localdos.o : ../Modules/kind.o
localdos.o : ../Modules/mp_pools.o
localdos.o : ../Modules/noncol.o
localdos.o : ../Modules/recvec.o
localdos.o : ../Modules/uspp.o
localdos.o : ../Modules/wavefunctions.o
localdos.o : ../PW/src/buffers.o
localdos.o : ../PW/src/pwcom.o
localdos.o : ../UtilXlib/mp.o
localdos.o : dfpt_tetra_mod.o
localdos.o : lrcom.o
lr_sm1_psi.o : ../Modules/becmod.o
lr_sm1_psi.o : ../Modules/control_flags.o
lr_sm1_psi.o : ../Modules/invmat.o
@ -203,6 +231,12 @@ lr_sm1_psi.o : ../UtilXlib/mp.o
lr_sm1_psi.o : lrcom.o
lrcom.o : ../Modules/becmod.o
lrcom.o : ../Modules/kind.o
mix_pot.o : ../Modules/io_files.o
mix_pot.o : ../Modules/kind.o
mix_pot.o : ../Modules/mp_bands.o
mix_pot.o : ../UtilXlib/mp.o
mode_group.o : ../Modules/constants.o
mode_group.o : ../Modules/kind.o
newdq.o : ../FFTXlib/fft_interfaces.o
newdq.o : ../Modules/cell_base.o
newdq.o : ../Modules/fft_base.o
@ -244,6 +278,13 @@ set_int3_nc.o : ../Modules/noncol.o
set_int3_nc.o : ../Modules/uspp.o
set_int3_nc.o : ../PW/src/pwcom.o
set_int3_nc.o : lrcom.o
set_small_group_of_q.o : ../Modules/cell_base.o
set_small_group_of_q.o : ../Modules/control_flags.o
set_small_group_of_q.o : ../Modules/ions_base.o
set_small_group_of_q.o : ../Modules/kind.o
set_small_group_of_q.o : ../Modules/paw_variables.o
set_small_group_of_q.o : ../PW/src/symm_base.o
set_small_group_of_q.o : lrcom.o
setqmod.o : ../Modules/kind.o
setup_alpha_pv.o : ../Modules/constants.o
setup_alpha_pv.o : ../Modules/kind.o
@ -295,6 +336,9 @@ setup_nscf.o : ../PW/src/start_k.o
setup_nscf.o : ../PW/src/symm_base.o
setup_nscf.o : ../PW/src/tetra.o
setup_nscf.o : lrcom.o
sgam_ph.o : ../Modules/kind.o
smallgq.o : ../Modules/cell_base.o
smallgq.o : ../Modules/kind.o
smallgq.o : lrcom.o
star_q.o : ../Modules/io_global.o
star_q.o : ../Modules/kind.o

0
PHonon/PH/mix_pot.f90 → LR_Modules/mix_pot.f90
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0
PHonon/PH/mode_group.f90 → LR_Modules/mode_group.f90
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0
PHonon/PH/set_small_group_of_q.f90 → LR_Modules/set_small_group_of_q.f90
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0
PHonon/PH/sgam_ph.f90 → LR_Modules/sgam_ph.f90
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0
PHonon/PH/star_q.f90 → LR_Modules/star_q.f90
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26
PHonon/PH/Makefile
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@ -19,7 +19,6 @@ addnlcc_zstar_eu_us.o \
addusddens.o \
addusddense.o \
addusdynmat.o \
addusldos.o \
allocate_part.o \
allocate_pert.o \
allocate_phq.o \
@ -29,7 +28,6 @@ cch_psi_all.o \
ccg_psi.o \
check_if_partial_dyn.o \
check_initial_status.o \
check_q_points_sym.o \
check_restart_recover.o \
clean_pw_ph.o \
clinear.o \
@ -87,9 +85,6 @@ init_representations.o \
io_dyn_mat.o \
io_dyn_mat_old.o \
io_pattern.o \
localdos.o \
mix_pot.o \
mode_group.o \
obsolete.o \
openfilq.o \
phcom.o \
@ -128,13 +123,10 @@ set_int12_nc.o \
set_irr.o \
set_irr_nosym.o \
set_irr_sym.o \
set_small_group_of_q.o \
setlocq.o \
sgam_ph.o \
solve_e.o \
solve_e_fpol.o \
solve_linter.o \
star_q.o \
stop_ph.o \
summarize.o \
sym_and_write_zue.o \
@ -202,48 +194,48 @@ ph.x : phonon.o libph.a $(PWOBJS) $(LRMODS) $(LIBOBJS)
dynmat.x : dynmat.o libphaux.a libph.a $(PWOBJS) $(LRMODS) $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ dynmat.o libphaux.a libph.a \
$(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
matdyn.x : matdyn.o libphaux.a libph.a $(PWOBJS) $(LRMODS) $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ matdyn.o libphaux.a libph.a \
$(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
q2r.x : q2r.o libphaux.a libph.a $(PWOBJS) $(LRMODS) $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ q2r.o libphaux.a libph.a \
$(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
q2trans.x : q2trans.o libphaux.a libph.a $(PWOBJS) $(LRMODS) $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ q2trans.o libphaux.a libph.a \
$(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
q2trans_fd.x : q2trans_fd.o libphaux.a libph.a $(PWOBJS) $(LRMODS) $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ q2trans_fd.o libphaux.a libph.a \
$(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
q2qstar.x : q2qstar.o libph.a $(PWOBJS) $(LRMODS) $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ q2qstar.o libph.a \
$(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
lambda.x : lambda.o $(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ lambda.o \
$(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
alpha2f.x : alpha2f.o libph.a $(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ alpha2f.o libph.a \
$(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
epa.x : epa.o libph.a $(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ epa.o libph.a \
$(PWOBJS) $(LRMODS) $(QEMODS) $(LIBOBJS) $(QELIBS)
$(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
#fqha.o :

3
PHonon/PH/add_zstar_ue.f90
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@ -23,7 +23,8 @@ subroutine add_zstar_ue (imode0, npe)
USE qpoint, ONLY: nksq
USE eqv, ONLY: dpsi, dvpsi
USE efield_mod, ONLY: zstarue0_rec
USE units_ph, ONLY : iudwf, lrdwf, iuwfc, lrwfc
USE units_ph, ONLY : iudwf, lrdwf
USE units_lr, ONLY : iuwfc, lrwfc
USE control_lr, ONLY : nbnd_occ
implicit none

4
PHonon/PH/add_zstar_ue_us.f90
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@ -27,8 +27,8 @@ subroutine add_zstar_ue_us(imode0,npe)
USE efield_mod, ONLY: zstarue0_rec
USE eqv, ONLY : dpsi, dvpsi
USE modes, ONLY : u
USE units_ph, ONLY : iucom, lrcom, iuwfc, lrwfc
USE units_ph, ONLY : iucom, lrcom
USE units_lr, ONLY : iuwfc, lrwfc
USE mp_bands, ONLY: intra_bgrp_comm
USE mp, ONLY: mp_sum
USE control_lr, ONLY : nbnd_occ

3
PHonon/PH/chi_test.f90
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@ -18,7 +18,8 @@ subroutine chi_test (dvscfs, chif, ik, depsi, auxr, auxg)
USE wvfct, ONLY : npwx, nbnd
USE fft_base, ONLY : dffts
use ramanm, ONLY : lrd2w, iud2w, jab
USE units_ph, ONLY : iuwfc, lrdwf, iudwf
USE units_ph, ONLY : lrdwf, iudwf
USE units_lr, ONLY : iuwfc
USE buffers, ONLY : get_buffer
USE qpoint, ONLY : npwq, nksq
USE eqv, ONLY : dpsi, dvpsi

3
PHonon/PH/close_phq.f90
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@ -18,8 +18,9 @@ SUBROUTINE close_phq( flag )
USE io_global, ONLY : ionode, stdout
USE buffers, ONLY : close_buffer
USE uspp, ONLY : okvan
USE units_ph, ONLY : iuwfc, iudwf, iubar, iudrhous, iuebar, iudrho, &
USE units_ph, ONLY : iudwf, iubar, iudrhous, iuebar, iudrho, &
iudvscf, iucom, iudvkb3, iuint3paw, iudyn
USE units_lr, ONLY : iuwfc
USE control_ph, ONLY : zue, epsil, only_wfc
USE recover_mod, ONLY : clean_recover
USE output, ONLY : fildrho, fildvscf

2
PHonon/PH/compute_becalp.f90
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@ -26,7 +26,7 @@ subroutine compute_becalp (becq, alpq)
USE wvfct, ONLY : nbnd, npwx
USE paw_variables, ONLY : okpaw
USE units_ph, ONLY : lrwfc, iuwfc
USE units_lr, ONLY : lrwfc, iuwfc
USE control_ph, ONLY : rec_code_read
USE control_lr, ONLY : lgamma
USE eqv, ONLY : evq

3
PHonon/PH/compute_drhous.f90
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@ -29,8 +29,7 @@ subroutine compute_drhous (drhous, dbecsum, wgg, becq, alpq)
USE qpoint, ONLY : nksq, ikks, ikqs
USE eqv, ONLY : evq
USE control_lr, ONLY : lgamma
USE units_ph, ONLY : iuwfc, lrwfc
USE units_lr, ONLY : iuwfc, lrwfc
USE becmod, ONLY : bec_type
implicit none

3
PHonon/PH/compute_drhous_nc.f90
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@ -31,8 +31,7 @@ subroutine compute_drhous_nc (drhous, dbecsum, wgg, becq, alpq)
USE qpoint, ONLY : nksq, ikks, ikqs
USE eqv, ONLY : evq
USE control_lr, ONLY : lgamma
USE units_ph, ONLY : lrwfc, iuwfc
USE units_lr, ONLY : lrwfc, iuwfc
USE becmod, ONLY : bec_type
implicit none

4
PHonon/PH/dhdrhopsi.f90
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@ -47,8 +47,8 @@ subroutine dhdrhopsi
USE becmod, ONLY : calbec, bec_type, allocate_bec_type, &
deallocate_bec_type, beccopy
use ramanm, ONLY : lrchf, iuchf, lrd2w, iud2w, jab, dek, eth_ns
USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc
USE units_ph, ONLY : lrdwf, iudwf
USE units_lr, ONLY : iuwfc, lrwfc
USE lrus, ONLY : becp1
USE eqv, ONLY : dpsi, dvpsi
USE qpoint, ONLY : nksq

3
PHonon/PH/dielec_test.f90
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@ -24,8 +24,7 @@ subroutine dielec_test
USE qpoint, ONLY : nksq
USE eqv, ONLY : dpsi
USE control_lr, ONLY : nbnd_occ
USE units_ph, ONLY : lrwfc, iuwfc
USE units_lr, ONLY : lrwfc, iuwfc
USE ramanm, ONLY : a1j, a2j, lrd2w, iud2w
USE mp_pools, ONLY : inter_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm

3
PHonon/PH/dvpsi_e2.f90
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@ -25,7 +25,8 @@ subroutine dvpsi_e2
USE fft_interfaces, ONLY : fft_interpolate
USE scf, ONLY : rho
USE qpoint, ONLY : nksq
USE units_ph, ONLY : lrdrho, iudrho, lrdwf, iudwf, lrwfc, iuwfc
USE units_ph, ONLY : lrdrho, iudrho, lrdwf, iudwf
USE units_lr, ONLY : iuwfc, lrwfc
USE control_lr, ONLY : nbnd_occ
USE ramanm, ONLY : lrba2, iuba2, lrchf, iuchf, a1j, a2j
USE mp_pools, ONLY : my_pool_id, inter_pool_comm

2
PHonon/PH/dynmat_us.f90
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@ -37,7 +37,7 @@ SUBROUTINE dynmat_us()
USE modes, ONLY : u
USE dynmat, ONLY : dyn
USE phus, ONLY : alphap
USE units_ph, ONLY : iuwfc, lrwfc
USE units_lr, ONLY : iuwfc, lrwfc
USE io_global, ONLY : stdout
USE mp_pools, ONLY : my_pool_id, inter_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm

7
PHonon/PH/ef_shift.f90
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@ -37,7 +37,8 @@ subroutine ef_shift (drhoscf, ldos, ldoss, dos_ef, irr, npe, flag)
USE qpoint, ONLY : nksq
USE control_lr, ONLY : nbnd_occ
USE control_ph, ONLY : lgamma_gamma
USE units_ph, ONLY : lrwfc, iuwfc, lrdwf, iudwf
USE units_ph, ONLY : lrdwf, iudwf
USE units_lr, ONLY : iuwfc, lrwfc
USE eqv, ONLY : dpsi
USE modes, ONLY : npert
USE mp_bands, ONLY : intra_bgrp_comm
@ -182,12 +183,12 @@ subroutine ef_shift_paw (drhoscf, dbecsum, ldos, ldoss, becsum1, &
USE wvfct, ONLY : npwx, et
USE klist, ONLY : degauss, ngauss, ngk, ltetra
USE ener, ONLY : ef
! modules from phcom
USE qpoint, ONLY : nksq
USE control_lr, ONLY : nbnd_occ
USE control_ph, ONLY : lgamma_gamma
USE noncollin_module, ONLY : noncolin, npol, nspin_lsda, nspin_mag
USE units_ph, ONLY : lrwfc, iuwfc, lrdwf, iudwf
USE units_ph, ONLY : lrdwf, iudwf
USE units_lr, ONLY : iuwfc, lrwfc
USE eqv, ONLY : dpsi
USE modes, ONLY : npert
USE mp_bands, ONLY : intra_bgrp_comm

3
PHonon/PH/elphon.f90
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@ -290,7 +290,8 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
USE el_phon, ONLY : el_ph_mat, el_ph_mat_rec, el_ph_mat_rec_col, &
comp_elph, done_elph, elph_nbnd_min, elph_nbnd_max
USE modes, ONLY : u
USE units_ph, ONLY : iubar, lrbar, lrwfc, iuwfc
USE units_ph, ONLY : iubar, lrbar
USE units_lr, ONLY : iuwfc, lrwfc
USE control_ph, ONLY : trans, current_iq
USE ph_restart, ONLY : ph_writefile
USE spin_orb, ONLY : domag

45
PHonon/PH/make.depend
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@ -97,14 +97,6 @@ addusdynmat.o : ../../Modules/noncol.o
addusdynmat.o : ../../Modules/uspp.o
addusdynmat.o : ../../PW/src/pwcom.o
addusdynmat.o : phcom.o
addusldos.o : ../../FFTXlib/fft_interfaces.o
addusldos.o : ../../Modules/fft_base.o
addusldos.o : ../../Modules/ions_base.o
addusldos.o : ../../Modules/kind.o
addusldos.o : ../../Modules/noncol.o
addusldos.o : ../../Modules/recvec.o
addusldos.o : ../../Modules/uspp.o
addusldos.o : ../../Modules/wavefunctions.o
allocate_part.o : elph.o
allocate_part.o : phcom.o
allocate_pert.o : ../../Modules/ions_base.o
@ -188,7 +180,6 @@ check_initial_status.o : ph_restart.o
check_initial_status.o : phcom.o
check_initial_status.o : save_ph_input.o
check_initial_status.o : yambo.o
check_q_points_sym.o : ../../Modules/kind.o
check_restart_recover.o : ../../Modules/io_files.o
chi_test.o : ../../LR_Modules/lrcom.o
chi_test.o : ../../Modules/fft_base.o
@ -203,6 +194,7 @@ clean_pw_ph.o : ../../Modules/kind.o
clean_pw_ph.o : phcom.o
clean_pw_ph.o : save_ph_input.o
clinear.o : ../../Modules/kind.o
close_phq.o : ../../LR_Modules/lrcom.o
close_phq.o : ../../Modules/control_flags.o
close_phq.o : ../../Modules/io_global.o
close_phq.o : ../../Modules/paw_variables.o
@ -249,7 +241,6 @@ compute_drhous.o : ../../Modules/uspp.o
compute_drhous.o : ../../Modules/wavefunctions.o
compute_drhous.o : ../../PW/src/buffers.o
compute_drhous.o : ../../PW/src/pwcom.o
compute_drhous.o : phcom.o
compute_drhous_nc.o : ../../FFTXlib/fft_interfaces.o
compute_drhous_nc.o : ../../LR_Modules/lrcom.o
compute_drhous_nc.o : ../../Modules/becmod.o
@ -261,7 +252,6 @@ compute_drhous_nc.o : ../../Modules/uspp.o
compute_drhous_nc.o : ../../Modules/wavefunctions.o
compute_drhous_nc.o : ../../PW/src/buffers.o
compute_drhous_nc.o : ../../PW/src/pwcom.o
compute_drhous_nc.o : phcom.o
compute_dvloc.o : ../../FFTXlib/fft_interfaces.o
compute_dvloc.o : ../../LR_Modules/Coul_cut_2D_ph.o
compute_dvloc.o : ../../LR_Modules/lrcom.o
@ -832,23 +822,6 @@ io_pattern.o : ../../Modules/io_files.o
io_pattern.o : ../../Modules/io_global.o
io_pattern.o : ../../Modules/kind.o
io_pattern.o : dfile_autoname.o
localdos.o : ../../FFTXlib/fft_interfaces.o
localdos.o : ../../LR_Modules/dfpt_tetra_mod.o
localdos.o : ../../LR_Modules/lrcom.o
localdos.o : ../../Modules/becmod.o
localdos.o : ../../Modules/cell_base.o
localdos.o : ../../Modules/fft_base.o
localdos.o : ../../Modules/ions_base.o
localdos.o : ../../Modules/kind.o
localdos.o : ../../Modules/mp_pools.o
localdos.o : ../../Modules/noncol.o
localdos.o : ../../Modules/recvec.o
localdos.o : ../../Modules/uspp.o
localdos.o : ../../Modules/wavefunctions.o
localdos.o : ../../PW/src/buffers.o
localdos.o : ../../PW/src/pwcom.o
localdos.o : ../../UtilXlib/mp.o
localdos.o : phcom.o
matdyn.o : ../../Modules/bz_form.o
matdyn.o : ../../Modules/cell_base.o
matdyn.o : ../../Modules/constants.o
@ -866,12 +839,6 @@ matdyn.o : ../../PW/src/tetra.o
matdyn.o : ../../UtilXlib/mp.o
matdyn.o : io_dyn_mat.o
matdyn.o : rigid.o
mix_pot.o : ../../Modules/io_files.o
mix_pot.o : ../../Modules/kind.o
mix_pot.o : ../../Modules/mp_bands.o
mix_pot.o : ../../UtilXlib/mp.o
mode_group.o : ../../Modules/constants.o
mode_group.o : ../../Modules/kind.o
obsolete.o : ../../LR_Modules/lrcom.o
obsolete.o : ../../Modules/cell_base.o
obsolete.o : ../../Modules/constants.o
@ -1335,17 +1302,9 @@ set_irr_sym.o : ../../Modules/mp_images.o
set_irr_sym.o : ../../PW/src/symm_base.o
set_irr_sym.o : ../../UtilXlib/mp.o
set_irr_sym.o : phcom.o
set_small_group_of_q.o : ../../LR_Modules/lrcom.o
set_small_group_of_q.o : ../../Modules/cell_base.o
set_small_group_of_q.o : ../../Modules/control_flags.o
set_small_group_of_q.o : ../../Modules/ions_base.o
set_small_group_of_q.o : ../../Modules/kind.o
set_small_group_of_q.o : ../../Modules/paw_variables.o
set_small_group_of_q.o : ../../PW/src/symm_base.o
setlocq.o : ../../Modules/constants.o
setlocq.o : ../../Modules/kind.o
setlocq.o : ../../PW/src/Coul_cut_2D.o
sgam_ph.o : ../../Modules/kind.o
solve_e.o : ../../FFTXlib/fft_helper_subroutines.o
solve_e.o : ../../FFTXlib/fft_interfaces.o
solve_e.o : ../../LR_Modules/dv_of_drho.o
@ -1454,8 +1413,6 @@ solve_linter.o : elph.o
solve_linter.o : phcom.o
solve_linter.o : save_ph_input.o
solve_linter.o : write_rec.o
star_q.o : ../../Modules/io_global.o
star_q.o : ../../Modules/kind.o
stop_ph.o : ../../Modules/environment.o
stop_ph.o : ../../Modules/kind.o
stop_ph.o : ../../Modules/mp_global.o

5
PHonon/PH/openfilq.f90
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@ -14,10 +14,11 @@ SUBROUTINE openfilq()
!
USE kinds, ONLY : DP
USE control_flags, ONLY : io_level, modenum, twfcollect
USE units_ph, ONLY : iuwfc, iudwf, iubar, iucom, iudvkb3, &
USE units_ph, ONLY : iudwf, iubar, iucom, iudvkb3, &
iudrhous, iuebar, iudrho, iudyn, iudvscf, &
lrwfc, lrdwf, lrbar, lrcom, lrdvkb3, &
lrdwf, lrbar, lrcom, lrdvkb3, &
lrdrhous, lrebar, lrdrho, lint3paw, iuint3paw
USE units_lr, ONLY : iuwfc, lrwfc
USE io_files, ONLY : tmp_dir, diropn, seqopn
USE control_ph, ONLY : epsil, zue, ext_recover, trans, &
tmp_dir_phq, start_irr, last_irr, xmldyn, &

2
PHonon/PH/phcom.f90
View File

@ -289,8 +289,6 @@ MODULE units_ph
SAVE
!
INTEGER :: &
iuwfc, & ! iunit with the wavefunctions
lrwfc, & ! the length of wavefunction record
iuvkb, & ! unit with vkb
iubar, & ! unit with the part DV_{bare}
lrbar, & ! length of the DV_{bare}

3
PHonon/PH/phq_init.f90
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@ -54,8 +54,7 @@ SUBROUTINE phq_init()
USE phus, ONLY : alphap
USE nlcc_ph, ONLY : drc
USE control_ph, ONLY : trans, zue, epsil, all_done
USE units_ph, ONLY : lrwfc, iuwfc
USE units_lr, ONLY : lrwfc, iuwfc
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der

3
PHonon/PH/raman_mat.f90
View File

@ -26,7 +26,8 @@ subroutine raman_mat
USE wvfct, ONLY : npwx, nbnd
USE wavefunctions, ONLY: evc
USE phus, ONLY : alphap
USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc
USE units_ph, ONLY : lrdwf, iudwf
USE units_lr, ONLY : iuwfc, lrwfc
USE ramanm, ONLY : ramtns, jab, a1j, a2j, lrd2w, iud2w
USE lrus, ONLY : becp1

4
PHonon/PH/solve_e.f90
View File

@ -42,8 +42,8 @@ subroutine solve_e
USE paw_onecenter, ONLY : paw_dpotential
USE paw_symmetry, ONLY : paw_desymmetrize
USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc, lrdrho, &
iudrho
USE units_ph, ONLY : lrdwf, iudwf, lrdrho, iudrho
USE units_lr, ONLY : iuwfc, lrwfc
USE output, ONLY : fildrho
USE control_ph, ONLY : ext_recover, rec_code, &
lnoloc, convt, tr2_ph, nmix_ph, &

2
PHonon/PH/solve_e2.f90
View File

@ -30,7 +30,7 @@ subroutine solve_e2
USE wavefunctions, ONLY: evc
USE control_ph, ONLY : convt, nmix_ph, alpha_mix, tr2_ph, &
niter_ph, rec_code, flmixdpot, rec_code_read
USE units_ph, ONLY : lrwfc, iuwfc
USE units_lr, ONLY : lrwfc, iuwfc
USE ramanm, ONLY : lrba2, iuba2, lrd2w, iud2w
USE recover_mod, ONLY : read_rec, write_rec

4
PHonon/PH/solve_e_fpol.f90
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@ -42,8 +42,8 @@ subroutine solve_e_fpol ( iw )
rec_code, flmixdpot
USE output, ONLY : fildrho
USE qpoint, ONLY : nksq
USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc, iudrho, &
lrdrho
USE units_ph, ONLY : lrdwf, iudwf, iudrho, lrdrho
USE units_lr, ONLY : iuwfc, lrwfc
USE mp_pools, ONLY : inter_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum

3
PHonon/PH/solve_linter.f90
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@ -52,7 +52,8 @@ SUBROUTINE solve_linter (irr, imode0, npe, drhoscf)
USE el_phon, ONLY : elph
USE uspp, ONLY : nlcc_any
USE units_ph, ONLY : iudrho, lrdrho, iudwf, lrdwf, iubar, lrbar, &
iuwfc, lrwfc, iudvscf, iuint3paw, lint3paw
iudvscf, iuint3paw, lint3paw
USE units_lr, ONLY : iuwfc, lrwfc
USE output, ONLY : fildrho, fildvscf
USE phus, ONLY : becsumort
USE modes, ONLY : npertx, npert, u, t, tmq

3
PHonon/PH/zstar_eu.f90
View File

@ -28,7 +28,8 @@ subroutine zstar_eu
USE qpoint, ONLY : npwq, nksq
USE eqv, ONLY : dvpsi, dpsi
USE efield_mod, ONLY : zstareu0, zstareu
USE units_ph, ONLY : iudwf, lrdwf, iuwfc, lrwfc
USE units_ph, ONLY : iudwf, lrdwf
USE units_lr, ONLY : iuwfc, lrwfc
USE control_lr,ONLY : nbnd_occ
USE control_ph,ONLY : done_zeu
USE ph_restart, ONLY : ph_writefile

4
PHonon/PH/zstar_eu_us.f90
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@ -35,9 +35,9 @@ subroutine zstar_eu_us
USE phus, ONLY : becsumort
USE modes, ONLY : u, npert, nirr
USE units_ph, ONLY : lrdwf, iucom, lrcom, lrebar, iuebar, lrdrhous, &
iudrhous, iudwf, lrwfc, iuwfc
iudrhous, iudwf
USE units_lr, ONLY : iuwfc, lrwfc
USE mp_pools, ONLY : nproc_pool, npool
USE control_lr, ONLY : nbnd_occ
USE lrus, ONLY : int3, int3_paw
USE eqv, ONLY : dvpsi, dpsi