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Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 

The input keyword "potential_extrapolation" has been substituted by two separate keywords "pot_extrapolation" and "wfc_extrapolation".
Default values are still 'atomic' for the former and 'none' for the latter. Documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1551 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2005-01-10 06:56:14 +00:00
parent c21d1c0aa9
commit 7b022ce276
15 changed files with 288 additions and 219 deletions
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6
Doc/INPUT_FPMD
View File

@ -692,13 +692,9 @@
INTEGER :: upscale
! This variable is NOT used in FPMD
CHARACTER(LEN=80) :: potential_extrapolation
! This variable is used only by PWSCF
! NOT used in FPMD
NAMELIST / ions / ion_dynamics, ion_radius, ion_damping, ion_positions, &
ion_velocities, ion_temperature, tempw, fnosep, tranp, amprp, greasp, tolp, &
ion_nstepe, ion_maxstep, upscale, potential_extrapolation
ion_nstepe, ion_maxstep, upscale, pot_extrapolation, wfc_extrapolation
=----------------------------------------------------------------------------=!

28
Doc/INPUT_PW
View File

@ -480,19 +480,23 @@ nraise INTEGER (default = 100 )
This keyword is NOT used in the case of variable cell
calculations.
potential_extrapolation
CHARACTER
used to extrapolate the potential and the wave-functions
from preceding ionic step(s)
'none': no extrapolation
'atomic': extrapolate the potential as if it was a sum of
atomic-like orbitals (default for calculation='relax')
'wfc': extrapolate the potential as above
extrapolate wave-functions with first-order formula
(default for calcualtion='md' and calcualtion='neb')
'wfc2': as above, with second order formula
pot_extrapolation
CHARACTER ( default = "atomic" )
used to extrapolate the potential from preceding ionic steps
'none' : no extrapolation
'atomic' : extrapolate the potential as if it was a sum of
atomic-like orbitals
'first_rder' : extrapolate the potential with first-order
formula
'second_order': as above, with second order formula
wfc_extrapolation
CHARACTER ( default = "none" )
used to extrapolate the wavefunctions from preceding ionic steps
'none' : no extrapolation
'first_rder' : extrapolate the wave-functions with first-order
formula
'second_order': as above, with second order formula
!
! ... keywords used only in BFGS calculations

7
Gamma/phcg.f90
View File

@ -388,8 +388,8 @@ SUBROUTINE newscf
USE funct
USE io_files, ONLY : iunigk, iunwfc, input_drho, output_drho
USE control_flags, ONLY : restart, reduce_io, lscf, istep, iprint, &
order, david, max_cg_iter, isolve, tr2, &
ethr, mixing_beta, nmix, niter
pot_order, wfc_order, david, max_cg_iter, &
isolve, tr2, ethr, mixing_beta, nmix, niter
!
IMPLICIT NONE
INTEGER :: iter
@ -408,7 +408,8 @@ SUBROUTINE newscf
qcutz=0.0
istep=1
iprint=10000
order=1
pot_order=1
wfc_order=0
input_drho=' '
output_drho=' '
!

3
Modules/control_flags.f90
View File

@ -216,7 +216,8 @@
diis_buff, &! dimension of the buffer in diis
diis_ndim, &! dimension of reduced basis in DIIS
history, &! number of old steps available for potential updating
order ! type of potential updating ( see update_pot )
pot_order, &! type of potential updating ( see update_pot )
wfc_order ! type of wavefunctions updating ( see update_pot )
!
LOGICAL, PUBLIC :: &
lfixatom, &! if .TRUE. some atom is kept fixed

9
Modules/input_parameters.f90
View File

@ -907,8 +907,9 @@ MODULE input_parameters
REAL(dbl) :: upscale = 0.0d0
! This variable is NOT used in FPMD
CHARACTER(LEN=80) :: potential_extrapolation = 'default'
! This variable is used only by PWSCF
CHARACTER(LEN=80) :: pot_extrapolation = 'default', &
wfc_extrapolation = 'default'
! These variables are used only by PWSCF
! NOT used in FPMD
!
@ -1047,8 +1048,8 @@ MODULE input_parameters
NAMELIST / ions / ion_dynamics, ion_radius, ion_damping, ion_positions, &
ion_velocities, ion_temperature, tempw, fnosep, tranp, amprp, greasp, &
tolp, ion_nstepe, ion_maxstep, upscale, potential_extrapolation, &
delta_t, nraise, &
tolp, ion_nstepe, ion_maxstep, upscale, pot_extrapolation, &
wfc_extrapolation, delta_t, nraise, &
num_of_images, CI_scheme, opt_scheme, first_last_opt, use_multistep, &
reset_vel, write_save, damp, temp_req, ds, k_max, k_min, path_thr, &
init_num_of_images, &

44
Modules/read_namelists.f90
View File

@ -333,21 +333,22 @@ MODULE read_namelists_module
!
! ... ( 'nose' | 'not_controlled' | 'rescaling' )
!
ion_temperature = 'not_controlled'
tempw = 300.D0
fnosep = 1.D0
tranp = .FALSE.
amprp = 0.D0
greasp = 1.D0
tolp = 100.D0
ion_nstepe = 1
ion_maxstep = 100
delta_t = 1.D0
nraise = 100
upscale = 10
potential_extrapolation = 'default'
ion_temperature = 'not_controlled'
tempw = 300.D0
fnosep = 1.D0
tranp = .FALSE.
amprp = 0.D0
greasp = 1.D0
tolp = 100.D0
ion_nstepe = 1
ion_maxstep = 100
delta_t = 1.D0
nraise = 100
upscale = 10
pot_extrapolation = 'atomic'
wfc_extrapolation = 'none'
!
! ... defaults for "path" optimizations
! ... defaults for "path" optimisations
!
! ... general input variables
!
@ -746,7 +747,8 @@ MODULE read_namelists_module
CALL mp_bcast( delta_t, ionode_id )
CALL mp_bcast( nraise, ionode_id )
CALL mp_bcast( upscale, ionode_id )
CALL mp_bcast( potential_extrapolation, ionode_id )
CALL mp_bcast( pot_extrapolation, ionode_id )
CALL mp_bcast( wfc_extrapolation, ionode_id )
!
! ... "path" variables broadcast
!
@ -1456,16 +1458,24 @@ MODULE read_namelists_module
!
! ... "path" optimizations
!
IF( prog == 'PW' ) startingpot = 'atomic'
IF( prog == 'PW' ) startingwfc = 'atomic'
IF ( prog == 'PW' ) THEN
!
startingpot = 'atomic'
startingwfc = 'atomic'
!
END IF
IF( prog == 'FP' ) THEN
!
electron_dynamics = 'sd'
ion_dynamics = 'none'
cell_dynamics = 'none'
!
END IF
IF( prog == 'CP' ) THEN
!
electron_dynamics = 'damp'
ion_dynamics = 'damp'
!
END IF
CASE DEFAULT
CALL errore( sub_name,' calculation '// &

1
PW/close_files.f90
View File

@ -11,7 +11,6 @@ SUBROUTINE close_files()
!
! ... Close all files and synchronize processes for a new scf calculation.
!
USE control_flags, ONLY : order
USE ldaU, ONLY : lda_plus_u
USE io_files, ONLY : prefix, iunwfc, iunigk, iunat
USE mp_global, ONLY : intra_image_comm

18
PW/compute_scf.f90
View File

@ -21,7 +21,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
diago_thr_init
USE constants, ONLY : e2
USE control_flags, ONLY : lneb, lsmd, conv_elec, istep, &
history, alpha0, beta0, ethr, order
history, alpha0, beta0, ethr, pot_order
USE check_stop, ONLY : check_stop_now
USE vlocal, ONLY : strf
USE cell_base, ONLY : bg, alat
@ -213,7 +213,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
CALL mp_bcast( history, ionode_id, intra_image_comm )
CALL mp_bcast( tauold, ionode_id, intra_image_comm )
!
IF ( conv_elec .AND. order > 0 .AND. history > 0 ) THEN
IF ( conv_elec .AND. history > 0 ) THEN
!
! ... potential and wavefunctions are extrapolated only if
! ... we are starting a new self-consistency (scf on the
@ -231,11 +231,15 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
CALL mp_bcast( alpha0, ionode_id, intra_image_comm )
CALL mp_bcast( beta0, ionode_id, intra_image_comm )
!
! ... structure factors of the old positions are computed
! ... (needed for the old atomic charge)
!
CALL struc_fact( nat, tauold(:,:,1), nsp, ityp, ngm, g, bg, &
nr1, nr2, nr3, strf, eigts1, eigts2, eigts3 )
IF ( pot_order > 0 ) THEN
!
! ... structure factors of the old positions are computed
! ... (needed for the old atomic charge)
!
CALL struc_fact( nat, tauold(:,:,1), nsp, ityp, ngm, g, bg, &
nr1, nr2, nr3, strf, eigts1, eigts2, eigts3 )
!
END IF
!
CALL update_pot()
!

67
PW/hinit1.f90
View File

@ -1,15 +1,16 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2004 PWSCF 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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
subroutine hinit1
!-----------------------------------------------------------------------
! Atomic configuration dependent hamiltonian initialization
!----------------------------------------------------------------------------
SUBROUTINE hinit1()
!----------------------------------------------------------------------------
!
! ... Atomic configuration dependent hamiltonian initialization
!
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE cell_base, ONLY : at, bg, omega, tpiba2
@ -21,44 +22,50 @@ subroutine hinit1
USE lsda_mod, ONLY : nspin
USE scf, ONLY : vrs, vltot, vr
USE vlocal, ONLY : strf
USE control_flags, ONLY : order
USE control_flags, ONLY : pot_order
!
implicit none
IMPLICIT NONE
!
! update the potential
!
call update_pot
! ... update the potential
!
! initialize structure factor array if it has not already been calculat
! update_pot ( this is done if order > 0 )
CALL update_pot()
!
if (order.eq.0) then
if (lmovecell) call scale_h
call struc_fact (nat, tau, ntyp, ityp, ngm, g, bg, nr1, nr2, &
nr3, strf, eigts1, eigts2, eigts3)
! ... initialize structure factor array if it has not already been
! ... calculated update_pot ( this is done if order > 0 )
!
IF ( pot_order == 0 ) THEN
!
! calculate the core charge (if any) for the nonlinear core correction
IF ( lmovecell ) CALL scale_h()
!
call set_rhoc
endif
CALL struc_fact( nat, tau, ntyp, ityp, ngm, g, bg, &
nr1, nr2, nr3, strf, eigts1, eigts2, eigts3 )
!
! ... calculate the core charge (if any) for the nonlinear
! ... core correction
!
CALL set_rhoc()
!
END IF
!
! calculate the total local potential
! ... calculate the total local potential
!
call setlocal
CALL setlocal()
!
! define the total local potential (external+scf)
! ... define the total local potential (external+scf)
!
call set_vrs (vrs, vltot, vr, nrxx, nspin, doublegrid)
CALL set_vrs( vrs, vltot, vr, nrxx, nspin, doublegrid )
!
! update the D matrix
! ... update the D matrix
!
call newd
CALL newd()
!
! and recalculate the products of the S with the atomic wfcs used in LDA+U
! calculations
! ... and recalculate the products of the S with the atomic wfcs used
! ... in LDA+U calculations
!
if (lda_plus_u) call orthoatwfc
return
end subroutine hinit1
IF ( lda_plus_u ) CALL orthoatwfc()
!
RETURN
!
END SUBROUTINE hinit1

39
PW/input.f90
View File

@ -112,7 +112,7 @@ SUBROUTINE iosys()
!
USE control_flags, ONLY : diis_ndim, isolve, &
max_cg_iter, diis_buff, david, imix, nmix, &
iverbosity, tr2, niter, order, &
iverbosity, tr2, niter, pot_order, wfc_order, &
upscale_ => upscale, &
mixing_beta_ => mixing_beta, &
nstep_ => nstep, &
@ -203,7 +203,7 @@ SUBROUTINE iosys()
!
USE input_parameters, ONLY : ion_dynamics, ion_positions, ion_temperature, &
tolp, tempw, delta_t, nraise, upscale, &
potential_extrapolation, &
pot_extrapolation, wfc_extrapolation, &
num_of_images, path_thr, CI_scheme, opt_scheme, &
reset_vel, use_multistep, first_last_opt, damp, &
init_num_of_images, temp_req, k_max, k_min, ds, &
@ -604,19 +604,38 @@ SUBROUTINE iosys()
tr2 = conv_thr
niter = electron_maxstep
!
SELECT CASE ( TRIM( potential_extrapolation ) )
SELECT CASE ( TRIM( pot_extrapolation ) )
CASE ( 'none' )
order = 0
pot_order = 0
CASE ( 'atomic' )
order = 1
CASE ( 'wfc' )
order = 2
CASE ( 'wfc2' )
order = 3
pot_order = 1
CASE ( 'first_order' )
pot_order = 2
CASE ( 'second_order' )
pot_order = 3
CASE DEFAULT
order = 1
pot_order = 1
END SELECT
!
SELECT CASE ( TRIM( wfc_extrapolation ) )
CASE ( 'none' )
wfc_order = 0
CASE ( 'first_order' )
wfc_order = 2
CASE ( 'second_order' )
wfc_order = 3
CASE DEFAULT
wfc_order = 0
END SELECT
!
IF ( wfc_order > 0 .AND. noncolin ) THEN
!
CALL errore( ' iosys ', &
& ' wfc extrapolation not implemented in the' // &
& ' noncollinear case', -1 )
!
END IF
!
IF ( occupations == 'fixed' .AND. nspin == 2 .AND. lscf ) THEN
CALL errore( ' iosys ', &
& ' fixed occupations and lsda not implemented ', 1 )

6
PW/move_ions.f90
View File

@ -355,7 +355,7 @@ SUBROUTINE find_alpha_and_beta( nat, tau, tauold, alpha0, beta0 )
USE constants, ONLY : eps16
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE control_flags, ONLY : order, history
USE control_flags, ONLY : history
!
IMPLICIT NONE
!
@ -364,11 +364,11 @@ SUBROUTINE find_alpha_and_beta( nat, tau, tauold, alpha0, beta0 )
REAL(KIND=DP) :: a11, a12, a21, a22, b1, b2, c, det
!
!
IF ( MIN( history, order ) < 2 ) THEN
IF ( history < 2 ) THEN
!
RETURN
!
ELSE IF ( MIN( history, order ) == 2 ) THEN
ELSE IF ( history == 2 ) THEN
!
alpha0 = 1.D0
beta0 = 0.D0

1
PW/openfil.f90
View File

@ -18,7 +18,6 @@ SUBROUTINE openfil()
USE io_global, ONLY : stdout
USE basis, ONLY : natomwfc, startingwfc
USE wvfct, ONLY : nbnd, npwx
USE control_flags, ONLY : order, lneb
USE ldaU, ONLY : lda_plus_U
USE io_files, ONLY : prefix, iunpun, iunat, iunwfc, iunigk, &
nwordwfc, nwordatwfc

234
PW/update_pot.f90
View File

@ -14,37 +14,54 @@
SUBROUTINE update_pot()
!----------------------------------------------------------------------------
!
! ... update potential, use the integer variable order to decide the way
! ... update the potential extrapolating the charge density and extrapolates
! ... the wave-functions
!
! ... order = 0 copy the old potential (nothing is done)
! ... charge density extrapolation :
!
! ... order = 1 subtract old atomic charge density and sum the new
! ... pot_order = 0 copy the old potential (nothing is done)
!
! ... pot_order = 1 subtract old atomic charge density and sum the new
! ... if dynamics is done the routine extrapolates also
! ... the difference between the the scf charge and the
! ... atomic one,
!
! ... order = 2 extrapolate the wavefunctions:
! ... pot_order = 2 first order extrapolation :
!
! ... rho(t+dt) = 2*rho(t) - rho(t-dt)
!
! ... pot_order = 3 second order extrapolation :
!
! ... rho(t+dt) = rho(t) +
! ... + alpha0*( rho(t) - rho(t-dt) )
! ... + beta0* ( rho(t-dt) - rho(t-2*dt) )
!
!
! ... wave-functions extrapolation :
!
! ... wfc_order = 0 nothing is done
!
! ... wfc_order = 2 first order extrapolation :
!
! ... |psi(t+dt)> = 2*|psi(t)> - |psi(t-dt)>
!
! ... order = 3 extrapolate the wavefunctions with the second-order
! ... formula:
! ... wfc_order = 3 second order extrapolation :
!
! ... |psi(t+dt)> = |psi(t) +
! ... |psi(t+dt)> = |psi(t)> +
! ... + alpha0*( |psi(t)> - |psi(t-dt)> )
! ... + beta0* ( |psi(t-dt)> - |psi(t-2*dt)> )
!
! ... where alpha0 and beta0 are calculated in
! ... "find_alpha_and_beta()" so that |tau'-tau(t+dt)| is
! ... minimum;
! ... tau' and tau(t+dt) are respectively the atomic positions
! ... at time t+dt and the extrapolated one:
!
! ... tau(t+dt) = tau(t) + alpha0*( tau(t) - tau(t-dt) )
! ... + beta0*( tau(t-dt) -tau(t-2*dt) )
! ... alpha0 and beta0 are calculated in "find_alpha_and_beta()" so that
! ... |tau'-tau(t+dt)| is minimum;
! ... tau' and tau(t+dt) are respectively the atomic positions at time
! ... t+dt and the extrapolated one:
!
! ... tau(t+dt) = tau(t) + alpha0*( tau(t) - tau(t-dt) )
! ... + beta0*( tau(t-dt) -tau(t-2*dt) )
!
!
USE control_flags, ONLY : order, history
USE control_flags, ONLY : pot_order, wfc_order, history
USE io_files, ONLY : prefix, tmp_dir, nd_nmbr
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
@ -52,13 +69,13 @@ SUBROUTINE update_pot()
!
IMPLICIT NONE
!
INTEGER :: rho_order, wfc_order
INTEGER :: rho_extr, wfc_extr
LOGICAL :: exists
!
!
CALL start_clock( 'update_pot' )
!
IF ( order == 0 ) THEN
IF ( pot_order == 0 .AND. wfc_order == 0 ) THEN
!
CALL stop_clock( 'update_pot' )
!
@ -69,47 +86,47 @@ SUBROUTINE update_pot()
! ... determines the maximum effective order of the extrapolation on the
! ... basis of the files that are really available
!
rho_order = MIN( 1, history )
rho_extr = MIN( 1, history, pot_order )
!
INQUIRE( FILE = TRIM( tmp_dir ) // &
& TRIM( prefix ) // '.oldrho', EXIST = exists )
!
IF ( exists ) THEN
!
rho_order = MIN( 2, history )
rho_extr = MIN( 2, history, pot_order )
!
INQUIRE( FILE = TRIM( tmp_dir ) // &
& TRIM( prefix ) // '.old2rho', EXIST = exists )
!
IF ( exists ) rho_order = MIN( 3, history )
IF ( exists ) rho_extr = MIN( 3, history, pot_order )
!
END IF
!
CALL extrapolate_charge( rho_order )
IF ( pot_order > 0 ) CALL extrapolate_charge( rho_extr )
!
IF ( ionode ) THEN
!
wfc_order = MIN( 1, history, order )
wfc_extr = MIN( 1, history, wfc_order )
!
INQUIRE( FILE = TRIM( tmp_dir ) // &
& TRIM( prefix ) // '.oldwfc' // nd_nmbr, EXIST = exists )
!
IF ( exists ) THEN
!
wfc_order = MIN( 2, history, order )
wfc_extr = MIN( 2, history, wfc_order )
!
INQUIRE( FILE = TRIM( tmp_dir ) // &
& TRIM( prefix ) // '.old2wfc' // nd_nmbr , EXIST = exists )
!
IF ( exists ) wfc_order = MIN( 3, history, order )
IF ( exists ) wfc_extr = MIN( 3, history, wfc_order )
!
END IF
!
END IF
!
CALL mp_bcast( wfc_order, ionode_id, intra_image_comm )
CALL mp_bcast( wfc_extr, ionode_id, intra_image_comm )
!
IF ( order >= 2 ) CALL extrapolate_wfcs( wfc_order )
IF ( wfc_order > 0 ) CALL extrapolate_wfcs( wfc_extr )
!
CALL stop_clock( 'update_pot' )
!
@ -119,31 +136,32 @@ END SUBROUTINE update_pot
!
!
!----------------------------------------------------------------------------
SUBROUTINE extrapolate_charge( rho_order )
SUBROUTINE extrapolate_charge( rho_extr )
!----------------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE cell_base, ONLY : omega, bg, alat
USE ions_base, ONLY : nat, tau, nsp, ityp
USE gvect, ONLY : nrxx, ngm, g, gg, gstart, nr1, nr2, nr3, nl, &
eigts1, eigts2, eigts3, nrx1, nrx2, nrx3
USE lsda_mod, ONLY : lsda, nspin
USE scf, ONLY : rho, rho_core, vr
USE control_flags, ONLY : alpha0, beta0, imix
USE ener, ONLY : ehart, etxc, vtxc
USE extfield, ONLY : etotefield
USE cellmd, ONLY : lmovecell, omega_old
USE vlocal, ONLY : strf
USE constants, ONLY : eps32
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE cell_base, ONLY : omega, bg, alat
USE ions_base, ONLY : nat, tau, nsp, ityp
USE gvect, ONLY : nrxx, ngm, g, gg, gstart, nr1, nr2, nr3, nl, &
eigts1, eigts2, eigts3, nrx1, nrx2, nrx3
USE lsda_mod, ONLY : lsda, nspin
USE scf, ONLY : rho, rho_core, vr
USE control_flags, ONLY : alpha0, beta0, imix
USE ener, ONLY : ehart, etxc, vtxc
USE extfield, ONLY : etotefield
USE cellmd, ONLY : lmovecell, omega_old
USE vlocal, ONLY : strf
USE noncollin_module, ONLY : noncolin
USE noncollin_module, ONLY : factlist, pointlist, pointnum, mcons,&
i_cons, lambda, vtcon, report
USE io_files, ONLY : prefix
USE klist, ONLY : nelec
USE io_files, ONLY : prefix
USE klist, ONLY : nelec
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: rho_order
INTEGER, INTENT(IN) :: rho_extr
!
REAL(KIND=DP), ALLOCATABLE :: work(:), work1(:)
! work is the difference between charge density and atomic charge
@ -154,34 +172,32 @@ SUBROUTINE extrapolate_charge( rho_order )
INTEGER :: ir, is
!
!
IF ( rho_order == 0 ) RETURN
IF ( rho_extr == 0 ) RETURN
!
ALLOCATE( work(nrxx) )
!
work(:) = 0.D0
!
! ... if rho_order = 1 update the potential subtracting to the charge density
! ... the "old" atomic charge and summing the new one
!
WRITE( stdout,'(/5X,"NEW-OLD atomic charge density approx. for the potential")' )
!
! ... in the lsda case the magnetization will follow rigidly the density
! ... keeping fixed the value of zeta = mag / rho_tot.
! ... zeta is set here and put in rho(* ??? while rho(*,1) will contain the
! ... zeta is set here and put in rho(:,2) while rho(:,1) will contain the
! ... total valence charge
!
IF ( lsda ) CALL rho2zeta( rho, rho_core, nrxx, nspin, 1 )
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
DO is = 2, nspin
DO ir = 1, nrxx
IF ( rho(ir,1) .GT. 1.D-30 ) THEN
rho(ir,is) = rho(ir,is) / rho(ir,1)
ELSE
rho(ir,is) = 0.D0
END IF
!
WHERE( rho(:,1) > eps32 )
!
END DO
rho(:,is) = rho(:,is) / rho(:,1)
!
ELSE WHERE
!
rho(:,is) = 0.D0
!
END WHERE
!
END DO
!
@ -198,11 +214,21 @@ SUBROUTINE extrapolate_charge( rho_order )
! ... extrapolate the difference between the atomic charge and
! ... the self-consistent one
!
IF ( rho_order == 1 ) THEN
IF ( rho_extr == 1 ) THEN
!
! ... if rho_extr = 1 update the potential subtracting to the charge
! ... density the "old" atomic charge and summing the
! ... new one
!
WRITE( stdout, &
'(/5X,"NEW-OLD atomic charge density approx. for the potential")' )
!
CALL io_pot( + 1, TRIM( prefix )//'.oldrho', rho, 1 )
!
ELSE IF ( rho_order == 2 ) THEN
ELSE IF ( rho_extr == 2 ) THEN
!
WRITE( UNIT = stdout, &
FMT = '(/5X,"first order charge density extrapolation")' )
!
! ... oldrho -> work
!
@ -214,11 +240,14 @@ SUBROUTINE extrapolate_charge( rho_order )
CALL io_pot( + 1, TRIM( prefix )//'.oldrho', rho, 1 )
CALL io_pot( + 1, TRIM( prefix )//'.old2rho', work, 1 )
!
! ... alpha0 has been calculated in move_ions
! ... extrapolation
!
rho(:,1) = rho(:,1) + alpha0 * ( rho(:,1) - work(:) )
rho(:,1) = 2.D0 * rho(:,1) - work(:)
!
ELSE IF ( rho_order == 3 ) THEN
ELSE IF ( rho_extr == 3 ) THEN
!
WRITE( UNIT = stdout, &
FMT = '(/5X,"second order charge density extrapolation")' )
!
ALLOCATE( work1(nrxx) )
!
@ -266,25 +295,33 @@ SUBROUTINE extrapolate_charge( rho_order )
!
IF ( lsda ) CALL rho2zeta( rho, rho_core, nrxx, nspin, -1 )
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
DO is = 2, nspin
DO ir = 1, nrxx
IF ( rho(ir,1) .GT. 1.D-30 ) THEN
rho(ir,is) = rho(ir,is) * rho(ir,1)
ELSE
rho(ir,is) = 0.D0
END IF
END DO
!
WHERE( rho(:,1) > eps32 )
!
rho(:,is) = rho(:,is) * rho(:,1)
!
ELSE WHERE
!
rho(:,is) = 0.D0
!
END WHERE
!
END DO
CALL v_of_rho_nc (rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, charge, vr, lambda, vtcon, i_cons, mcons, &
pointlist, pointnum, factlist, nat, nsp, ityp)
!
CALL v_of_rho_nc( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
nl, ngm, gstart, nspin, g, gg, alat, omega, ehart, &
etxc, vtxc, charge, vr, lambda, vtcon, i_cons, mcons, &
pointlist, pointnum, factlist, nat, nsp, ityp )
!
ELSE
!
CALL v_of_rho( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
!
END IF
!
IF ( ABS( charge - nelec ) / charge > 1.D-7 ) THEN
@ -299,12 +336,6 @@ SUBROUTINE extrapolate_charge( rho_order )
!
END IF
!
! ... write potential (and rho) on file
!
IF ( imix >= 0 ) CALL io_pot( + 1, TRIM( prefix )//'.rho', rho, nspin )
!
CALL io_pot( + 1, TRIM( prefix )//'.pot', vr, nspin )
!
DEALLOCATE( work )
!
RETURN
@ -313,7 +344,7 @@ END SUBROUTINE extrapolate_charge
!
!
!-----------------------------------------------------------------------
SUBROUTINE extrapolate_wfcs( wfc_order )
SUBROUTINE extrapolate_wfcs( wfc_extr )
!-----------------------------------------------------------------------
!
! ... This routine extrapolate the wfc's after a "parallel alignment"
@ -323,7 +354,7 @@ SUBROUTINE extrapolate_wfcs( wfc_order )
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE klist, ONLY : nks
USE control_flags, ONLY : isolve, alpha0, beta0, order
USE control_flags, ONLY : isolve, alpha0, beta0, wfc_order
USE wvfct, ONLY : nbnd, npw, npwx, igk
USE io_files, ONLY : nwordwfc, iunigk, iunwfc, iunoldwfc, &
iunoldwfc2, prefix
@ -332,7 +363,7 @@ SUBROUTINE extrapolate_wfcs( wfc_order )
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: wfc_order
INTEGER, INTENT(IN) :: wfc_extr
!
INTEGER :: j, i, ik, zero_ew, lwork, info
! do-loop variables
@ -355,14 +386,7 @@ SUBROUTINE extrapolate_wfcs( wfc_order )
LOGICAL :: exst
!
!
IF (noncolin) call errore('extrapolate_wfcs', &
'not implemented in the noncollinear case',-1)
IF ( wfc_order == 0 .or. noncolin) THEN
!
RETURN
!
ELSE IF ( wfc_order == 1 ) THEN
IF ( wfc_extr == 1 ) THEN
!
CALL diropn( iunoldwfc, TRIM( prefix ) // '.oldwfc', nwordwfc, exst )
!
@ -377,17 +401,17 @@ SUBROUTINE extrapolate_wfcs( wfc_order )
!
CLOSE( UNIT = iunoldwfc, STATUS = 'KEEP' )
!
ELSE IF ( wfc_order == 2 ) THEN
ELSE IF ( wfc_extr == 2 ) THEN
!
CALL diropn( iunoldwfc, TRIM( prefix ) // '.oldwfc', nwordwfc, exst )
!
IF ( order > 2 ) &
IF ( wfc_order > 2 ) &
CALL diropn( iunoldwfc2, TRIM( prefix ) // '.old2wfc', nwordwfc, exst )
!
ALLOCATE( evcold(npwx,nbnd) )
!
WRITE( UNIT = stdout, &
FMT = '(5X,"Extrapolating wave-functions (first order) ...")' )
FMT = '(5X,"first order wave-functions extrapolation")' )
!
lwork = 5 * nbnd
!
@ -459,13 +483,11 @@ SUBROUTINE extrapolate_wfcs( wfc_order )
! ... extrapolate the wfc's (note that evcold contains wavefcts
! ... at (t) and evc contains wavefcts at (t-dt) )
!
! evc = 2.D0 * evcold - evc <= this was the previous recipe
!
evc = evcold + alpha0 * ( evcold - evc )
evc = 2.D0 * evcold - evc
!
! ... move the files: "old" -> "old1" and "now" -> "old"
!
IF ( order > 2 ) THEN
IF ( wfc_order > 2 ) THEN
!
CALL davcio( evcold, nwordwfc, iunoldwfc, ik, - 1 )
CALL davcio( evcold, nwordwfc, iunoldwfc2, ik, + 1 )
@ -491,12 +513,12 @@ SUBROUTINE extrapolate_wfcs( wfc_order )
DEALLOCATE( evcold )
!
CLOSE( UNIT = iunoldwfc, STATUS = 'KEEP' )
IF ( order > 2 ) &
IF ( wfc_order > 2 ) &
CLOSE( UNIT = iunoldwfc2, STATUS = 'KEEP' )
!
ELSE
!
! ... case : wfc_order = 3
! ... case : wfc_extr = 3
!
CALL diropn( iunoldwfc, TRIM( prefix ) // '.oldwfc', nwordwfc, exst )
CALL diropn( iunoldwfc2, TRIM( prefix ) // '.old2wfc', nwordwfc, exst )
@ -504,7 +526,7 @@ SUBROUTINE extrapolate_wfcs( wfc_order )
ALLOCATE( evcold(npwx,nbnd) )
!
WRITE( UNIT = stdout, &
FMT = '(5X,"Extrapolating wave-functions (second order) ...")' )
FMT = '(5X,"second order wave-functions extrapolation")' )
!
lwork = 5 * nbnd
!
@ -574,7 +596,7 @@ SUBROUTINE extrapolate_wfcs( wfc_order )
CALL davcio( evc, nwordwfc, iunoldwfc, ik, - 1 )
!
! ... extrapolate the wfc's,
! ... if wfc_order == 3 use the second order extrapolation formula
! ... if wfc_extr == 3 use the second order extrapolation formula
! ... alpha0 and beta0 are calculated in "move_ions"
!
evc = ( 1 + alpha0 ) * evcold + ( beta0 - alpha0 ) * evc

3
examples/example03/run_example
View File

@ -192,7 +192,8 @@ cat > al001.mm.in << EOF
/
&ions
ion_dynamics='damp',
potential_extrapolation='wfc2'
pot_extrapolation='second_order'
wfc_extrapolation='second-order'
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF

41
examples/example17/run_example
View File

@ -101,11 +101,13 @@ cat > H2+H.in << EOF
mixing_beta = 0.3D0,
/
&IONS
num_of_images = 7,
k_max = 0.3D0,
k_min = 0.2D0,
potential_extrapolation = "wfc2",
path_thr = 0.1D0,
ds = 2.D0,
num_of_images = 7,
k_max = 0.3D0,
k_min = 0.2D0,
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
path_thr = 0.1D0,
/
ATOMIC_SPECIES
H 1.00794 HUSPBE.RRKJ3
@ -160,11 +162,13 @@ cat > symmetric_H2+H.in << EOF
mixing_beta = 0.3D0,
/
&IONS
num_of_images = 8,
k_max = 0.3D0,
k_min = 0.2D0,
potential_extrapolation = "wfc2",
path_thr = 0.2D0,
ds = 2.D0,
num_of_images = 8,
k_max = 0.3D0,
k_min = 0.2D0,
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
path_thr = 0.2D0,
/
ATOMIC_SPECIES
H 1.00794 HUSPBE.RRKJ3
@ -226,14 +230,15 @@ cat > asymmetric_H2+H.in << EOF
mixing_beta = 0.3D0,
/
&IONS
num_of_images = 8,
reset_vel = .TRUE.,
ds = 1.D0,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "manual",
potential_extrapolation = "wfc2",
path_thr = 0.05D0,
num_of_images = 8,
reset_vel = .TRUE.,
ds = 2.D0,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "manual",
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
path_thr = 0.05D0,
/
CLIMBING_IMAGES
5