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Extrapolation machinery moved to a module, related variables removed from 

control_flags; no other changes. A few updates to make.depend files.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11933 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2016-01-02 13:24:44 +00:00
parent d6fb4dbeef
commit 995b8ecfeb
9 changed files with 34 additions and 32 deletions
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12
Modules/control_flags.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2011 Quantum ESPRESSO group
! Copyright (C) 2002-2016 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,
@ -201,16 +201,6 @@ MODULE control_flags
diago_full_acc = .FALSE. ! if true, empty eigenvalues have the same
! accuracy of the occupied ones
!
! ... wfc and rho extrapolation
!
REAL(DP), PUBLIC :: &
alpha0, &! the mixing parameters for the extrapolation
beta0 ! of the starting potential
INTEGER, PUBLIC :: &
history, &! number of old steps available for potential updating
pot_order = 0, &! type of potential updating ( see update_pot )
wfc_order = 0 ! type of wavefunctions updating ( see update_pot )
!
! ... ionic dynamics
!
INTEGER, PUBLIC :: &

1
NEB/src/compute_scf.f90
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@ -43,6 +43,7 @@ SUBROUTINE compute_scf( fii, lii, stat )
USE fcp_opt_routines, ONLY : fcp_neb_nelec, fcp_neb_ef
USE fcp_variables, ONLY : lfcpopt
USE klist, ONLY : nelec, tot_charge
USE extrapolation, ONLY : update_neb
!
IMPLICIT NONE
!

3
NEB/src/make.depend
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@ -2,7 +2,6 @@ compute_scf.o : ../../Modules/cell_base.o
compute_scf.o : ../../Modules/constants.o
compute_scf.o : ../../Modules/control_flags.o
compute_scf.o : ../../Modules/fcp_variables.o
compute_scf.o : ../../Modules/fft_base.o
compute_scf.o : ../../Modules/input_parameters.o
compute_scf.o : ../../Modules/io_files.o
compute_scf.o : ../../Modules/io_global.o
@ -11,9 +10,9 @@ compute_scf.o : ../../Modules/kind.o
compute_scf.o : ../../Modules/mp.o
compute_scf.o : ../../Modules/mp_global.o
compute_scf.o : ../../Modules/mp_world.o
compute_scf.o : ../../Modules/recvec.o
compute_scf.o : ../../PW/src/atomic_wfc_mod.o
compute_scf.o : ../../PW/src/pwcom.o
compute_scf.o : ../../PW/src/update_pot.o
compute_scf.o : fcp_opt_routines.o
compute_scf.o : path_formats.o
compute_scf.o : path_io_routines.o

1
PHonon/Gamma/make.depend
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@ -155,6 +155,7 @@ phcg.o : ../../PW/src/ldaU.o
phcg.o : ../../PW/src/pwcom.o
phcg.o : ../../PW/src/scf_mod.o
phcg.o : ../../PW/src/symm_base.o
phcg.o : ../../PW/src/update_pot.o
phcg.o : cgcom.o
pw_dot.o : ../../Modules/kind.o
pw_dot.o : ../../Modules/mp.o

5
PHonon/Gamma/phcg.f90
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@ -494,8 +494,9 @@ SUBROUTINE newscf
USE io_files, ONLY : iunigk, iunwfc, input_drho, output_drho
USE ldaU, ONLY : lda_plus_u
USE control_flags, ONLY : restart, io_level, lscf, iprint, &
pot_order, wfc_order, david, max_cg_iter, &
david, max_cg_iter, &
isolve, tr2, ethr, mixing_beta, nmix, niter
USE extrapolation, ONLY : extrapolate_charge
!
IMPLICIT NONE
INTEGER :: iter
@ -513,8 +514,6 @@ SUBROUTINE newscf
lmovecell=.false.
qcutz=0.0d0
iprint=10000
pot_order=0
wfc_order=0
input_drho=' '
output_drho=' '
starting_wfc='file'

3
PW/src/input.f90
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@ -137,8 +137,9 @@ SUBROUTINE iosys()
!
USE relax, ONLY : epse, epsf, epsp, starting_scf_threshold
!
USE extrapolation, ONLY : pot_order, wfc_order
USE control_flags, ONLY : isolve, max_cg_iter, david, tr2, imix, gamma_only,&
nmix, iverbosity, niter, pot_order, wfc_order, &
nmix, iverbosity, niter, &
remove_rigid_rot_ => remove_rigid_rot, &
diago_full_acc_ => diago_full_acc, &
tolp_ => tolp, &

4
PW/src/make.depend
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@ -763,7 +763,6 @@ hinit1.o : ../../Modules/wannier_new.o
hinit1.o : ldaU.o
hinit1.o : martyna_tuckerman.o
hinit1.o : newd.o
hinit1.o : paw_init.o
hinit1.o : paw_onecenter.o
hinit1.o : paw_symmetry.o
hinit1.o : pwcom.o
@ -880,6 +879,7 @@ input.o : pwcom.o
input.o : realus.o
input.o : start_k.o
input.o : symm_base.o
input.o : update_pot.o
input.o : wyckoff.o
input.o : xdm_dispersion.o
interpolate.o : ../../FFTXlib/fft_interfaces.o
@ -1074,7 +1074,6 @@ offset_atom_wfc.o : ../../Modules/uspp.o
offset_atom_wfc.o : ldaU.o
openfil.o : ../../Modules/control_flags.o
openfil.o : ../../Modules/io_files.o
openfil.o : ../../Modules/io_global.o
openfil.o : ../../Modules/kind.o
openfil.o : ../../Modules/noncol.o
openfil.o : ../../Modules/wannier_new.o
@ -1520,6 +1519,7 @@ run_pwscf.o : ../../Modules/mp_images.o
run_pwscf.o : ../../Modules/parameters.o
run_pwscf.o : ../../Modules/qmmm.o
run_pwscf.o : pwcom.o
run_pwscf.o : update_pot.o
ruotaijk.o : ../../Modules/kind.o
s_1psi.o : ../../Modules/becmod.o
s_1psi.o : ../../Modules/control_flags.o

1
PW/src/run_pwscf.f90
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@ -34,6 +34,7 @@ SUBROUTINE run_pwscf ( exit_status )
USE force_mod, ONLY : lforce, lstres, sigma, force
USE check_stop, ONLY : check_stop_init, check_stop_now
USE mp_images, ONLY : intra_image_comm
USE extrapolation, ONLY : update_file, update_pot
USE qmmm, ONLY : qmmm_initialization, qmmm_shutdown, &
qmmm_update_positions, qmmm_update_forces
!

36
PW/src/update_pot.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2015 Quantum ESPRESSO group
! Copyright (C) 2001-2016 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,
@ -9,6 +9,26 @@
#define ONE (1.D0,0.D0)
#define ZERO (0.D0,0.D0)
!
MODULE extrapolation
!
! ... wfc and rho extrapolation
!
USE kinds, ONLY: dp
!
REAL(dp) :: &
alpha0, &! the mixing parameters for the extrapolation
beta0 ! of the starting potential
INTEGER :: &
history, &! number of old steps available for potential updating
pot_order = 0, &! type of potential updating ( see update_pot )
wfc_order = 0 ! type of wavefunctions updating ( see update_pot )
!
PRIVATE
PUBLIC :: pot_order, wfc_order
PUBLIC :: update_file, update_neb, update_pot, extrapolate_charge
!
CONTAINS
!
!----------------------------------------------------------------------------
SUBROUTINE update_file ( )
!----------------------------------------------------------------------------
@ -19,7 +39,6 @@ SUBROUTINE update_file ( )
! ... Produces: length of history and tau at current and two previous steps
! ... written to file $prefix.update
!
USE kinds, ONLY : DP
USE io_global, ONLY : ionode
USE io_files, ONLY : iunupdate, seqopn
USE ions_base, ONLY : nat, tau
@ -27,7 +46,6 @@ SUBROUTINE update_file ( )
IMPLICIT NONE
!
REAL(DP), ALLOCATABLE :: tauold(:,:,:)
INTEGER :: history
LOGICAL :: exst
!
IF ( ionode ) THEN
@ -76,8 +94,6 @@ SUBROUTINE update_neb ( )
! ... Prepares file with previous steps for usage by update_pot
! ... Must be merged soon with update_file for MD in PWscf
!
USE kinds, ONLY : DP
USE control_flags, ONLY : pot_order, history
USE io_global, ONLY : ionode, ionode_id
USE io_files, ONLY : iunupdate, seqopn
USE mp, ONLY : mp_bcast
@ -221,8 +237,6 @@ SUBROUTINE update_pot()
! ... + beta0*( tau(t-dt) -tau(t-2*dt) )
!
!
USE kinds, ONLY : DP
USE control_flags, ONLY : pot_order, wfc_order, history, alpha0, beta0
USE io_files, ONLY : prefix, iunupdate, tmp_dir, wfc_dir, nd_nmbr, seqopn
USE io_global, ONLY : ionode, ionode_id
USE cell_base, ONLY : bg
@ -374,7 +388,6 @@ SUBROUTINE extrapolate_charge( rho_extr )
!
USE constants, ONLY : eps32
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE cell_base, ONLY : omega, bg
USE ions_base, ONLY : nat, tau, nsp, ityp
USE fft_base, ONLY : dfftp, dffts
@ -384,7 +397,6 @@ SUBROUTINE extrapolate_charge( rho_extr )
USE scf, ONLY : rho, rho_core, rhog_core, v
USE ldaU, ONLY : eth
USE wavefunctions_module, ONLY : psic
USE control_flags, ONLY : alpha0, beta0
USE ener, ONLY : ehart, etxc, vtxc, epaw
USE extfield, ONLY : etotefield
USE cellmd, ONLY : lmovecell, omega_old
@ -615,10 +627,8 @@ SUBROUTINE extrapolate_wfcs( wfc_extr )
! ... by Mead, Rev. Mod. Phys., vol 64, pag. 51 (1992), eqs. 3.20-3.29
!
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE klist, ONLY : nks, ngk, xk
USE lsda_mod, ONLY : lsda, current_spin, isk
USE control_flags, ONLY : alpha0, beta0, wfc_order
USE wvfct, ONLY : nbnd, npw, npwx, igk, current_k
USE ions_base, ONLY : nat, tau
USE io_files, ONLY : nwordwfc, iunigk, iunwfc, iunoldwfc, &
@ -861,9 +871,7 @@ SUBROUTINE find_alpha_and_beta( nat, tau, tauold, alpha0, beta0 )
! ... + beta0 * ( tau(t-dt) -tau(t-2*dt) )
!
USE constants, ONLY : eps16
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE control_flags, ONLY : history
!
IMPLICIT NONE
!
@ -944,3 +952,5 @@ SUBROUTINE find_alpha_and_beta( nat, tau, tauold, alpha0, beta0 )
RETURN
!
END SUBROUTINE find_alpha_and_beta
!
END MODULE extrapolation