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exx_maxstep + restart with exx

This commit is contained in:
Ivan Carnimeo 2022-11-23 17:09:38 +01:00
parent c26da09475
commit f2230cb8f8
11 changed files with 40 additions and 26 deletions
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1
Modules/control_flags.f90
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@ -174,6 +174,7 @@ MODULE control_flags
!
INTEGER, PUBLIC :: &
ngm0, &! used in mix_rho
nexxiter, &! the maximum number of outer iteration (exx)
niter, &! the maximum number of iteration
nmix, &! the number of iteration kept in the history
imix ! the type of mixing (0=plain,1=TF,2=local-TF)

5
Modules/input_parameters.f90
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@ -719,6 +719,9 @@ MODULE input_parameters
!! Maximum number of iterations for orthonormalization
!! usually between 20 and 300.
INTEGER :: exx_maxstep = 1000
!! maximum number of steps in the outer loop of electronic minimization
!! when exx is active (hybrid functionals).
INTEGER :: electron_maxstep = 1000
!! maximum number of steps in electronic minimization.
!! This parameter applies only when using 'cg' electronic or
@ -1041,7 +1044,7 @@ MODULE input_parameters
!! CP: \(1 \text{a.u. of time} = 2.4189\cdot 10^{-17} s\), PW: twice that much.
NAMELIST / electrons / emass, emass_cutoff, orthogonalization, &
electron_maxstep, scf_must_converge, ortho_eps, ortho_max, electron_dynamics, &
exx_maxstep, electron_maxstep, scf_must_converge, ortho_eps, ortho_max, electron_dynamics, &
electron_damping, electron_velocities, electron_temperature, &
ekincw, fnosee, ampre, grease, &
diis_size, diis_nreset, diis_hcut, &

6
Modules/qes_init_module.f90
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@ -2124,7 +2124,7 @@ MODULE qes_init_module
!
!
SUBROUTINE qes_init_electron_control(obj, tagname, diagonalization, mixing_mode, mixing_beta,&
conv_thr, mixing_ndim, max_nstep, tq_smoothing, tbeta_smoothing,&
conv_thr, mixing_ndim, exx_nstep, max_nstep, tq_smoothing, tbeta_smoothing,&
diago_thr_init, diago_full_acc, real_space_q, real_space_beta,&
diago_cg_maxiter, diago_ppcg_maxiter, diago_david_ndim,&
diago_rmm_ndim, diago_gs_nblock, diago_rmm_conv)
@ -2138,6 +2138,7 @@ MODULE qes_init_module
REAL(DP),INTENT(IN) :: mixing_beta
REAL(DP),INTENT(IN) :: conv_thr
INTEGER,INTENT(IN) :: mixing_ndim
INTEGER,INTENT(IN) :: exx_nstep
INTEGER,INTENT(IN) :: max_nstep
LOGICAL,OPTIONAL,INTENT(IN) :: real_space_q
LOGICAL,OPTIONAL,INTENT(IN) :: real_space_beta
@ -2161,6 +2162,7 @@ MODULE qes_init_module
obj%mixing_beta = mixing_beta
obj%conv_thr = conv_thr
obj%mixing_ndim = mixing_ndim
obj%exx_nstep = exx_nstep
obj%max_nstep = max_nstep
IF ( PRESENT(real_space_q)) THEN
obj%real_space_q_ispresent = .TRUE.
@ -5019,4 +5021,4 @@ MODULE qes_init_module
END SUBROUTINE qes_init_rismlaue
!
!
END MODULE qes_init_module
END MODULE qes_init_module

3
Modules/qes_types_module.f90
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@ -773,6 +773,7 @@ MODULE qes_types_module
REAL(DP) :: mixing_beta
REAL(DP) :: conv_thr
INTEGER :: mixing_ndim
INTEGER :: exx_nstep
INTEGER :: max_nstep
LOGICAL :: real_space_q_ispresent = .FALSE.
LOGICAL :: real_space_q
@ -2019,4 +2020,4 @@ MODULE qes_types_module
END TYPE espresso_type
!
!
END MODULE qes_types_module
END MODULE qes_types_module

6
Modules/qexsd_input.f90
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@ -223,7 +223,7 @@ MODULE qexsd_input
END SUBROUTINE qexsd_init_basis
!-------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_electron_control( obj,diagonalization,mixing_mode,mixing_beta,&
conv_thr, mixing_ndim, max_nstep, tqr, real_space, &
conv_thr, mixing_ndim, exx_nstep, max_nstep, tqr, real_space, &
tq_smoothing, tbeta_smoothing, &
diago_thr_init, diago_full_acc, &
diago_cg_maxiter, diago_ppcg_maxiter, diago_david_ndim, &
@ -235,7 +235,7 @@ MODULE qexsd_input
TYPE(electron_control_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: diagonalization,mixing_mode
REAL(DP),INTENT(IN) :: mixing_beta, conv_thr, diago_thr_init
INTEGER,INTENT(IN) :: mixing_ndim,max_nstep, diago_cg_maxiter, &
INTEGER,INTENT(IN) :: mixing_ndim,exx_nstep, max_nstep, diago_cg_maxiter, &
diago_ppcg_maxiter, diago_david_ndim, &
diago_rmm_ndim, diago_gs_nblock
@ -246,7 +246,7 @@ MODULE qexsd_input
!
CALL qes_init (obj,TAGNAME, DIAGONALIZATION=diagonalization,&
MIXING_MODE=mixing_mode,MIXING_BETA=mixing_beta,&
CONV_THR=conv_thr,MIXING_NDIM=mixing_ndim,MAX_NSTEP=max_nstep,&
CONV_THR=conv_thr,MIXING_NDIM=mixing_ndim,EXX_NSTEP=exx_nstep,MAX_NSTEP=max_nstep,&
TQ_SMOOTHING= tq_smoothing, TBETA_SMOOTHING = tbeta_smoothing,&
REAL_SPACE_Q=tqr, REAL_SPACE_BETA = real_space, DIAGO_THR_INIT=diago_thr_init,&
DIAGO_FULL_ACC=diago_full_acc,DIAGO_CG_MAXITER=diago_cg_maxiter, &

2
Modules/read_namelists.f90
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@ -355,6 +355,7 @@ MODULE read_namelists_module
ortho_eps = 1.E-9_DP
ortho_max = 300
electron_maxstep = 100
exx_maxstep = 100
scf_must_converge = .true.
!
! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'diis' | 'cp-bo' )
@ -1109,6 +1110,7 @@ MODULE read_namelists_module
CALL mp_bcast( emass_cutoff, ionode_id, intra_image_comm )
CALL mp_bcast( orthogonalization, ionode_id, intra_image_comm )
CALL mp_bcast( electron_maxstep, ionode_id, intra_image_comm )
CALL mp_bcast( exx_maxstep, ionode_id, intra_image_comm )
CALL mp_bcast( scf_must_converge, ionode_id, intra_image_comm )
CALL mp_bcast( ortho_eps, ionode_id, intra_image_comm )
CALL mp_bcast( ortho_max, ionode_id, intra_image_comm )

22
PW/src/electrons.f90
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@ -29,7 +29,7 @@ SUBROUTINE electrons()
USE tsvdw_module, ONLY : EtsvdW
USE scf, ONLY : rho, rho_core, rhog_core, v, vltot, vrs, &
kedtau, vnew
USE control_flags, ONLY : tr2, niter, conv_elec, restart, lmd, &
USE control_flags, ONLY : tr2, nexxiter, conv_elec, restart, lmd, &
do_makov_payne, sic
USE sic_mod, ONLY : sic_energy, occ_f2fn, occ_fn2f, save_rhon, sic_first
USE io_files, ONLY : iunres, seqopn
@ -39,8 +39,9 @@ SUBROUTINE electrons()
USE klist, ONLY : nks
USE uspp, ONLY : okvan
USE exx, ONLY : aceinit,exxinit, exxenergy2, exxbuff, &
fock0, fock1, fock2, fock3, dexx, use_ace, local_thr
USE xc_lib, ONLY : xclib_dft_is, exx_is_active
fock0, fock1, fock2, fock3, dexx, use_ace, local_thr, &
domat
USE xc_lib, ONLY : xclib_dft_is, exx_is_active, stop_exx
USE control_flags, ONLY : adapt_thr, tr2_init, tr2_multi, gamma_only
!
USE paw_variables, ONLY : okpaw, ddd_paw, total_core_energy, only_paw
@ -110,7 +111,7 @@ SUBROUTINE electrons()
READ (iunres, *, iostat=ios) iter, tr2, dexx
IF ( ios /= 0 ) THEN
iter = 0
ELSE IF ( iter < 0 .OR. iter > niter ) THEN
ELSE IF ( iter < 0 .OR. iter > nexxiter ) THEN
iter = 0
ELSE
READ (iunres, *) exxen, fock0, fock1, fock2
@ -125,6 +126,9 @@ SUBROUTINE electrons()
! ... if restarting here, exx was already active
! ... initialize stuff for exx
first = .false.
!civn see non-scf comment about this
Call stop_exx()
!
CALL exxinit(DoLoc)
IF( DoLoc.and.gamma_only) THEN
CALL localize_orbitals( )
@ -135,7 +139,10 @@ SUBROUTINE electrons()
CALL seqopn (iunres, 'restart_exx', 'unformatted', exst)
IF (exst) READ (iunres, iostat=ios) exxbuff
IF (ios /= 0) WRITE(stdout,'(5x,"Error in EXX restart!")')
IF (use_ace) CALL aceinit ( DoLoc )
!civn
!IF (use_ace) CALL aceinit ( DoLoc )
domat = .false.
!
!
CALL v_of_rho( rho, rho_core, rhog_core, &
ehart, etxc, vtxc, eth, etotefield, charge, v)
@ -170,7 +177,7 @@ SUBROUTINE electrons()
sic_first = .false.
END IF
!
DO idum=1,niter
DO idum=1,nexxiter
!
iter = iter + 1
!
@ -336,11 +343,12 @@ SUBROUTINE electrons()
!
WRITE( stdout,'(/5x,"EXX: now go back to refine exchange calculation")')
!
IF ( check_stop_now() ) THEN
IF ( check_stop_now() .or. (iter.ge.nexxiter) ) THEN
CALL using_et(0)
WRITE(stdout,'(5x,"Calculation (EXX) stopped after iteration #", &
& i6)') iter
conv_elec=.FALSE.
IF(iter.ge.nexxiter) conv_elec=.TRUE. ! it will print ace and wfc files for restart
CALL seqopn (iunres, 'restart_e', 'formatted', exst)
WRITE (iunres, *) iter, tr2, dexx
WRITE (iunres, *) exxen, fock0, fock1, fock2

5
PW/src/input.f90
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@ -163,7 +163,7 @@ SUBROUTINE iosys()
USE control_flags, ONLY : isolve, max_cg_iter, max_ppcg_iter, david, &
rmm_ndim, rmm_conv, gs_nblock, rmm_with_davidson, &
tr2, imix, gamma_only, &
nmix, iverbosity, smallmem, niter, &
nmix, iverbosity, smallmem, nexxiter, niter, &
io_level, ethr, lscf, lbfgs, lmd, &
lbands, lconstrain, restart, &
llondon, ldftd3, do_makov_payne, lxdm, &
@ -281,7 +281,7 @@ SUBROUTINE iosys()
!
! ... ELECTRONS namelist
!
USE input_parameters, ONLY : electron_maxstep, mixing_mode, mixing_beta, &
USE input_parameters, ONLY : exx_maxstep, electron_maxstep, mixing_mode, mixing_beta, &
mixing_ndim, mixing_fixed_ns, conv_thr, &
tqr, tq_smoothing, tbeta_smoothing, &
diago_thr_init, &
@ -1058,6 +1058,7 @@ SUBROUTINE iosys()
!
ethr = diago_thr_init
tr2 = conv_thr
nexxiter = exx_maxstep
niter = electron_maxstep
adapt_thr = adaptive_thr
tr2_init = conv_thr_init

7
PW/src/non_scf.f90
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@ -27,7 +27,6 @@ SUBROUTINE non_scf( )
!
USE wavefunctions_gpum, ONLY : using_evc
USE wvfct_gpum, ONLY : using_et
!civn
USE exx, ONLY : exxinit, aceinit, use_ace
USE scf, ONLY : rho, rho_core, rhog_core, v, vltot, vrs, kedtau
USE ener, ONLY : ehart, etxc, vtxc, epaw
@ -39,7 +38,6 @@ SUBROUTINE non_scf( )
USE gvecs, ONLY : doublegrid
USE ions_base, ONLY : nat
USE xc_lib, ONLY : stop_exx, xclib_dft_is
!
!
IMPLICIT NONE
!
@ -48,10 +46,9 @@ SUBROUTINE non_scf( )
INTEGER :: iter, i, dr2 = 0.0_dp
REAL(dp):: ef_scf, ef_scf_up, ef_scf_dw
REAL(DP), EXTERNAL :: get_clock
!civn
REAL(DP) :: charge
REAL(DP) :: etot_cmp_paw(nat,2,2)
!
CALL using_evc(0) ! This may not be needed. save buffer is intent(in)
!
!
@ -149,7 +146,6 @@ SUBROUTINE non_scf( )
RETURN
ENDIF
!
!civn
! ... for exact exchange case update the ACE projector with the actual number of bands
!
IF(xclib_dft_is('hybrid')) THEN
@ -194,7 +190,6 @@ SUBROUTINE non_scf( )
IF ( lberry ) CALL c_phase()
IF ( lorbm ) CALL orbm_kubo()
END IF
!
!
CALL stop_clock( 'electrons' )
!

5
PW/src/pw_init_qexsd_input.f90
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@ -41,7 +41,7 @@
ip_nr3 => nr3, ip_nr1s => nr1s, ip_nr2s => nr2s,ip_nr3s => nr3s, ip_nr1b=>nr1b, &
ip_nr2b=>nr2b, ip_nr3b => nr3b, &
ip_diagonalization=>diagonalization, mixing_mode, mixing_beta, &
mixing_ndim, tqr, tq_smoothing, tbeta_smoothing, electron_maxstep, &
mixing_ndim, tqr, tq_smoothing, tbeta_smoothing, exx_maxstep, electron_maxstep, &
diago_thr_init, diago_full_acc, &
diago_cg_maxiter, diago_ppcg_maxiter, diago_david_ndim, &
diago_rmm_ndim, diago_rmm_conv, diago_gs_nblock, &
@ -465,7 +465,8 @@
diagonalization = ip_diagonalization
END IF
CALL qexsd_init_electron_control(obj%electron_control, diagonalization, mixing_mode, mixing_beta, conv_thr/e2, &
mixing_ndim, electron_maxstep, tqr, real_space, tq_smoothing, tbeta_smoothing, diago_thr_init, &
mixing_ndim, exx_maxstep, electron_maxstep, tqr, real_space, tq_smoothing, &
tbeta_smoothing, diago_thr_init, &
diago_full_acc, diago_cg_maxiter, diago_ppcg_maxiter, diago_david_ndim, &
diago_rmm_ndim, diago_rmm_conv, diago_gs_nblock)
!--------------------------------------------------------------------------------------------------------------------------------

4
PW/src/wfcinit.f90
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@ -14,7 +14,7 @@ SUBROUTINE aceinit0()
!
USE io_global, ONLY : stdout
USE klist, ONLY : nks, nkstot
USE control_flags, ONLY : lscf
USE control_flags, ONLY : lscf, restart
USE io_files, ONLY : restart_dir
USE wvfct, ONLY : nbnd
USE pw_restart_new, ONLY : read_collected_wfc
@ -31,7 +31,7 @@ SUBROUTINE aceinit0()
!
CALL start_clock( 'aceinit0' )
!
IF(lscf) THEN
IF(lscf.and..not.restart) THEN
!
WRITE( stdout, '(5X,"EXX: ACE will be initialized later")' )
!