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Merge branch 'phdiagopt' into 'develop' 

Add diagonalization option to ph.x

See merge request QEF/q-e!554
This commit is contained in:
giannozz 2019-08-07 17:18:14 +00:00
parent 2dc1e177d3 2e5ab44581
commit 4744776b1b
7 changed files with 53 additions and 12 deletions
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2
HP/src/hp_run_nscf.f90
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@ -71,7 +71,7 @@ SUBROUTINE hp_run_nscf (do_band)
CALL fft_type_allocate ( dfftp, at, bg, gcutm, intra_bgrp_comm, nyfft=nyfft )
CALL fft_type_allocate ( dffts, at, bg, gcutms, intra_bgrp_comm, nyfft=nyfft)
!
CALL setup_nscf ( .FALSE., xq, .FALSE. )
CALL setup_nscf ( .FALSE., xq, .FALSE., 0)
!
CALL init_run()
!

11
LR_Modules/setup_nscf.f90
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@ -6,7 +6,7 @@
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
SUBROUTINE setup_nscf ( newgrid, xq, elph_mat )
SUBROUTINE setup_nscf ( newgrid, xq, elph_mat, isolveph )
!----------------------------------------------------------------------------
!
! ... This routine initializes variables for the non-scf calculations at k
@ -53,6 +53,7 @@ SUBROUTINE setup_nscf ( newgrid, xq, elph_mat )
REAL (DP), INTENT(IN) :: xq(3)
LOGICAL, INTENT (IN) :: newgrid
LOGICAL, INTENT (IN) :: elph_mat ! used to be passed through a module.
INTEGER, INTENT (IN) :: isolveph ! if present, use this diagonalization method
!
REAL (DP), ALLOCATABLE :: rtau (:,:,:)
LOGICAL :: magnetic_sym, sym(48)
@ -67,8 +68,14 @@ SUBROUTINE setup_nscf ( newgrid, xq, elph_mat )
!
! ... variables for iterative diagonalization
! ... Davdson: isolve=0, david=4 ; CG: isolve=1, david=1
isolve = 0
isolve = isolveph
IF (isolveph == 0) THEN
david = 4
ELSE IF (isolveph == 1) THEN
david = 1
ELSE
call errore('setup_nscf','erroneous value for diagonalization method (isolveph). Should be 0 (david) or 1 (cg)',1)
END IF
nbndx = david*nbnd
max_cg_iter=20
natomwfc = n_atom_wfc( nat, ityp, noncolin )

19
PHonon/Doc/INPUT_PH.def
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@ -414,6 +414,25 @@ input_description -distribution {Quantum Espresso} -package PWscf -program ph.x
}
}
var diagonalization -type CHARACTER {
default { 'david' }
options {
info {
Diagonalization method for the non-SCF calculations.
}
opt -val 'david' {
Davidson iterative diagonalization with overlap matrix
(default). Fast, may in some rare cases fail.
}
opt -val 'cg' {
Conjugate-gradient-like band-by-band diagonalization.
Slower than 'david' but uses less memory and is
(a little bit) more robust.
}
}
}
var read_dns_bare -type LOGICAL {
default { .false. }
info {

4
PHonon/PH/bcast_ph_input.f90
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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, &
isolveph
USE gamma_gamma, ONLY : asr
USE disp, ONLY : nq1, nq2, nq3
USE partial, ONLY : nat_todo
@ -96,6 +97,7 @@ subroutine bcast_ph_input ( )
CALL mp_bcast( k2, meta_ionode_id, world_comm )
CALL mp_bcast( k3, meta_ionode_id, world_comm )
CALL mp_bcast( low_directory_check, meta_ionode_id, world_comm )
CALL mp_bcast( isolveph, meta_ionode_id, world_comm )
CALL mp_bcast( elph_nbnd_min, meta_ionode_id, world_comm )
CALL mp_bcast( elph_nbnd_max, meta_ionode_id, world_comm )
CALL mp_bcast( el_ph_ngauss, meta_ionode_id, world_comm )

3
PHonon/PH/phcom.f90
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@ -215,7 +215,8 @@ MODULE control_ph
CHARACTER(LEN=12) :: electron_phonon
CHARACTER(LEN=256) :: flmixdpot, tmp_dir_ph, tmp_dir_phq
INTEGER :: rec_code=-1000, & ! code for recover
rec_code_read=-1000 ! code for recover. Not changed during the run
rec_code_read=-1000,& ! code for recover. Not changed during the run
isolveph = 0 ! diagonalization method used in the nscf calcs
LOGICAL :: lgamma_gamma,&! if .TRUE. this is a q=0 computation with k=0 only
convt, &! if .TRUE. the phonon has converged
epsil, &! if .TRUE. computes dielec. const and eff. charges

16
PHonon/PH/phq_readin.f90
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@ -43,7 +43,7 @@ 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, isolveph
USE save_ph, ONLY : tmp_dir_save, save_ph_input_variables
USE gamma_gamma, ONLY : asr
@ -105,6 +105,7 @@ SUBROUTINE phq_readin()
REAL(DP), ALLOCATABLE :: xqaux(:,:)
INTEGER, ALLOCATABLE :: wqaux(:)
INTEGER :: nqaux, iq
CHARACTER(len=80) :: diagonalization='david'
!
NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, &
nat_todo, verbosity, iverbosity, outdir, epsil, &
@ -119,7 +120,7 @@ SUBROUTINE phq_readin()
elph_nbnd_min, elph_nbnd_max, el_ph_ngauss, &
el_ph_nsigma, el_ph_sigma, electron_phonon, &
q_in_band_form, q2d, qplot, low_directory_check, &
lshift_q, read_dns_bare, d2ns_type
lshift_q, read_dns_bare, d2ns_type, diagonalization
! tr2_ph : convergence threshold
! amass : atomic masses
@ -193,6 +194,7 @@ SUBROUTINE phq_readin()
! d2ns_type='diag': if okvan=.true. the matrix is calculated retaining only
! for <\beta_J|\phi_I> products where for J==I.
! d2ns_type='dmmp': same as 'diag', but also assuming a m <=> m'.
! diagonalization : diagonalization method used in the nscf calc
!
! Note: meta_ionode is a single processor that reads the input
! (ionode is also a single processor but per image)
@ -338,6 +340,16 @@ SUBROUTINE phq_readin()
ELSE IF ( ABS(ios) /= 0 ) THEN
CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) )
END IF
! diagonalization option
SELECT CASE(TRIM(diagonalization))
CASE ('david','davidson')
isolveph = 0
CASE ('cg')
isolveph = 1
CASE DEFAULT
CALL errore('phq_readin','diagonalization '//trim(diagonalization)//' not implemented',1)
END SELECT
!
! ... broadcast all input variables
!

6
PHonon/PH/run_nscf.f90
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@ -13,7 +13,7 @@ SUBROUTINE run_nscf(do_band, iq)
! ... phonon code.
!
!
USE control_flags, ONLY : conv_ions
USE control_flags, ONLY : conv_ions, isolve
USE basis, ONLY : starting_wfc, starting_pot, startingconfig
USE io_files, ONLY : prefix, tmp_dir, wfc_dir, seqopn
USE lsda_mod, ONLY : nspin
@ -29,7 +29,7 @@ SUBROUTINE run_nscf(do_band, iq)
USE disp, ONLY : lgamma_iq
USE control_ph, ONLY : reduce_io, recover, tmp_dir_phq, &
ext_restart, bands_computed, newgrid, qplot, &
only_wfc
only_wfc, isolveph
USE io_global, ONLY : stdout
USE save_ph, ONLY : tmp_dir_save
!
@ -98,7 +98,7 @@ SUBROUTINE run_nscf(do_band, iq)
CALL fft_type_allocate ( dfftp, at, bg, gcutm, intra_bgrp_comm, nyfft=nyfft )
CALL fft_type_allocate ( dffts, at, bg, gcutms, intra_bgrp_comm, nyfft=nyfft)
!
CALL setup_nscf ( newgrid, xq, elph_mat )
CALL setup_nscf ( newgrid, xq, elph_mat, isolveph )
!
CALL init_run()
!