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option tbeta_smoothing similar to tq_smoothing added. 

some cleanup a little semplification in the logics stemming from the fact that tpawp=.true. implies tvanp=.true.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12622 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2016-07-28 18:52:36 +00:00
parent e39c689df4
commit f69123d35d
19 changed files with 269 additions and 44 deletions
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3
Modules/control_flags.f90
View File

@ -257,9 +257,10 @@ MODULE control_flags
!LOGICAL, PUBLIC :: real_space=.false. ! beta functions in real space
!
! ... Augmetation charge smoothing
! ... Augmetation charge and beta smoothing
!
LOGICAL, PUBLIC :: tq_smoothing=.FALSE. ! if true the Q are smoothed
LOGICAL, PUBLIC :: tbeta_smoothing=.FALSE. ! if true the betas are smoothed
!
! ... External Forces on Ions
!

5
Modules/input_parameters.f90
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@ -899,6 +899,9 @@ MODULE input_parameters
LOGICAL :: tq_smoothing = .false.
! US augmentation charge is smoothed before use
LOGICAL :: tbeta_smoothing = .false.
! beta function are smoothed before use
LOGICAL :: occupation_constraints = .false.
! If true perform CP dynamics with constrained occupations
! to be used together with penalty functional ...
@ -936,7 +939,7 @@ MODULE input_parameters
diis_temp, diis_achmix, diis_g0chmix, diis_g1chmix, &
diis_nchmix, diis_nrot, diis_rothr, diis_ethr, diis_chguess, &
mixing_mode, mixing_beta, mixing_ndim, mixing_fixed_ns, &
tqr, tq_smoothing, &
tqr, tq_smoothing, tbeta_smoothing, &
diago_cg_maxiter, diago_david_ndim, diagonalization, &
startingpot, startingwfc , conv_thr, &
adaptive_thr, conv_thr_init, conv_thr_multi, &

7
Modules/qexml.f90
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@ -648,11 +648,11 @@ CONTAINS
!
!
!------------------------------------------------------------------------
SUBROUTINE qexml_write_control( pp_check_flag, lkpoint_dir, q_real_space, tq_smoothing, beta_real_space)
SUBROUTINE qexml_write_control( pp_check_flag, lkpoint_dir, q_real_space, tq_smoothing, tbeta_smoothing, beta_real_space)
!------------------------------------------------------------------------
!
IMPLICIT NONE
LOGICAL, OPTIONAL, INTENT(IN) :: pp_check_flag, lkpoint_dir, q_real_space, tq_smoothing, beta_real_space
LOGICAL, OPTIONAL, INTENT(IN) :: pp_check_flag, lkpoint_dir, q_real_space, tq_smoothing, tbeta_smoothing, beta_real_space
CALL iotk_write_begin( ounit, "CONTROL" )
@ -674,6 +674,9 @@ CONTAINS
! This flag says if the Q are being smoothed
IF ( PRESENT( tq_smoothing ) ) &
CALL iotk_write_dat( ounit, "TQ_SMOOTHING", tq_smoothing )
! This flag says if the beta are being smoothed
IF ( PRESENT( tbeta_smoothing ) ) &
CALL iotk_write_dat( ounit, "TBETA_SMOOTHING", tbeta_smoothing )
!
CALL iotk_write_end( ounit, "CONTROL" )
!

8
Modules/qexsd_input.f90
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@ -242,7 +242,7 @@ 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, tq_smoothing, &
conv_thr, mixing_ndim, max_nstep, tqr, tq_smoothing, tbeta_smoothing, &
diago_thr_init, diago_full_acc, diago_cg_maxiter,&
diago_david_ndim)
!-------------------------------------------------------------------------------------------
@ -254,15 +254,15 @@ MODULE qexsd_input
REAL(DP),INTENT(IN) :: mixing_beta, conv_thr, diago_thr_init
INTEGER,INTENT(IN) :: mixing_ndim,max_nstep,diago_cg_maxiter,&
diago_david_ndim
LOGICAL,INTENT(IN) :: diago_full_acc,tqr, tq_smoothing
LOGICAL,INTENT(IN) :: diago_full_acc,tqr, tq_smoothing, tbeta_smoothing
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="electron_control"
!
CALL qes_init_electron_control(obj,TAGNAME,diagonalization=diagonalization,&
mixing_mode=mixing_mode,mixing_beta=mixing_beta,&
conv_thr=conv_thr,mixing_ndim=mixing_ndim,max_nstep=max_nstep,&
real_space_q=tqr,tqr_smoothing=tq_smoothing,diago_thr_init=diago_thr_init,&
diago_full_acc=diago_full_acc,diago_cg_maxiter=diago_cg_maxiter)
real_space_q=tqr,tqr_smoothing=tq_smoothing,tbeta_smoothing=tbeta_smoothing, &
diago_thr_init=diago_thr_init,diago_full_acc=diago_full_acc,diago_cg_maxiter=diago_cg_maxiter)
!
END SUBROUTINE qexsd_init_electron_control
!

1
Modules/read_namelists.f90
View File

@ -937,6 +937,7 @@ MODULE read_namelists_module
CALL mp_bcast( mixing_ndim, ionode_id, intra_image_comm )
CALL mp_bcast( tqr, ionode_id, intra_image_comm )
CALL mp_bcast( tq_smoothing, ionode_id, intra_image_comm )
CALL mp_bcast( tbeta_smoothing, ionode_id, intra_image_comm )
CALL mp_bcast( diagonalization, ionode_id, intra_image_comm )
CALL mp_bcast( diago_thr_init, ionode_id, intra_image_comm )
CALL mp_bcast( diago_cg_maxiter, ionode_id, intra_image_comm )

3
Modules/read_xml_fields.f90
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@ -705,6 +705,9 @@ CONTAINS
CASE ( 'tq_smoothing' )
CALL iotk_scan_dat_inside( xmlinputunit, tq_smoothing, ierr = ierr )
!
CASE ( 'tbeta_smoothing' )
CALL iotk_scan_dat_inside( xmlinputunit, tbeta_smoothing, ierr = ierr )
!
CASE ( 'trust_radius_ini' )
CALL iotk_scan_dat_inside( xmlinputunit, trust_radius_ini, ierr = ierr )
!

10
Modules/xml_io_base.f90
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@ -221,7 +221,7 @@ MODULE xml_io_base
!
USE io_global, ONLY : ionode, ionode_id
USE mp_images, ONLY : intra_image_comm
USE control_flags, ONLY : lkpoint_dir, tqr, tq_smoothing
USE control_flags, ONLY : lkpoint_dir, tqr, tq_smoothing, tbeta_smoothing
!
IMPLICIT NONE
!
@ -270,10 +270,14 @@ MODULE xml_io_base
!
IF ( .NOT. found ) tqr = .FALSE.
!
CALL iotk_scan_dat( iunpun, "TQ_SMOOTING", tq_smoothing, FOUND = found)
CALL iotk_scan_dat( iunpun, "TQ_SMOOTHING", tq_smoothing, FOUND = found)
!
IF ( .NOT. found ) tq_smoothing = .FALSE.
!
CALL iotk_scan_dat( iunpun, "TBETA_SMOOTHING", tbeta_smoothing, FOUND = found)
!
IF ( .NOT. found ) tbeta_smoothing = .FALSE.
!
IF ( .NOT. back_compat ) THEN
!
CALL iotk_scan_end( iunpun, "CONTROL" )
@ -292,6 +296,8 @@ MODULE xml_io_base
!
CALL mp_bcast( tq_smoothing, ionode_id, intra_image_comm )
!
CALL mp_bcast( tbeta_smoothing, ionode_id, intra_image_comm )
!
pp_check_file = lval
!
RETURN

1
PW/src/Makefile
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@ -109,6 +109,7 @@ init_ns.o \
init_q_aeps.o \
init_run.o \
init_us_0.o \
init_us_b0.o \
init_us_1.o \
init_us_2.o \
init_at_1.o \

5
PW/src/bp_calc_btq.f90
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@ -42,10 +42,7 @@ SUBROUTINE calc_btq(ql,qr_k,idbes)
! only need to calculate for l=lmin,lmin+2 ...lmax-2,lmax
DO l = ilmin,ilmax,2
aux(:) = 0.0_DP
IF (upf(np)%tvanp .or. upf(np)%tpawp) then
aux(1:upf(np)%kkbeta) = &
upf(np)%qfuncl(1:upf(np)%kkbeta,ijv,l)
ENDIF
aux(1:upf(np)%kkbeta) = upf(np)%qfuncl(1:upf(np)%kkbeta,ijv,l)
IF (idbes == 1) THEN
!
CALL sph_dbes( upf(np)%kkbeta, rgrid(np)%r, ql, l, jl )

2
PW/src/compute_dip.f90
View File

@ -107,7 +107,7 @@ SUBROUTINE compute_el_dip(emaxpos, eopreg, edir, charge, e_dipole)
!--------------------------
!
! Case with edir = 3 (in the formula changes only tha rgument of saw, i for
! Case with edir = 3 (in the formula changes only the argument of saw, i for
! edir=1 and j for edir = 2)
!
! P_{ele} = \sum_{ijk} \rho_{r_{ijk}} Saw\left( \frac{k}{nr3} \right)

5
PW/src/compute_qdipol.f90
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@ -45,10 +45,7 @@ SUBROUTINE compute_qdipol(dpqq)
if ( ( l >= abs(upf(nt)%lll(nb) - upf(nt)%lll(mb)) ) .and. &
( l <= upf(nt)%lll(nb) + upf(nt)%lll(mb) ) .and. &
(mod (l+upf(nt)%lll(nb)+upf(nt)%lll(mb), 2) == 0) ) then
if (upf(nt)%tvanp .or. upf(nt)%tpawp) then
qtot(1:upf(nt)%kkbeta,nb,mb) =&
upf(nt)%qfuncl(1:upf(nt)%kkbeta,ijv,l)
endif
qtot(1:upf(nt)%kkbeta,nb,mb) = upf(nt)%qfuncl(1:upf(nt)%kkbeta,ijv,l)
endif
enddo
enddo

3
PW/src/hinit0.f90
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@ -26,7 +26,7 @@ SUBROUTINE hinit0()
USE gvecw, ONLY : gcutw
USE realus, ONLY : generate_qpointlist,betapointlist,init_realspace_vars,real_space
use ldaU, ONLY : lda_plus_U, U_projection
USE control_flags,ONLY : tqr, tq_smoothing
USE control_flags,ONLY : tqr, tq_smoothing, tbeta_smoothing
USE io_global, ONLY : stdout
!
IMPLICIT NONE
@ -40,6 +40,7 @@ SUBROUTINE hinit0()
!
! ... k-point independent parameters of non-local pseudopotentials
!
if (tbeta_smoothing) CALL init_us_b0()
if (tq_smoothing) CALL init_us_0()
CALL init_us_1()
IF ( lda_plus_U .AND. ( U_projection == 'pseudo' ) ) CALL init_q_aeps()

9
PW/src/init_us_0.f90
View File

@ -37,7 +37,6 @@ subroutine init_us_0
! here a few local variables
!
logical, parameter :: tprint=.false. ! whether the q_l(r) and its relatives are printed or not
logical, parameter :: smoothing=.true. ! whether the q_l(r) are smoothed or not
integer, parameter :: nn=16 ! smoothing parameter, order of the polynomial inverse gaussian approximant
real(DP), parameter:: a=22.0 ! smoothing parameter, exponent of the gaussian decaying factor
! a=0.d0 ; nn=0 would be no smoothing.
@ -52,20 +51,12 @@ subroutine init_us_0
! q-point grid for interpolation
real(DP), allocatable :: ylmk0 (:)
! the spherical harmonics
integer :: n1, m0, m1, n, li, mi, vi, vj, ijs, is1, is2, lk, mk, vk, kh, lh, ijkb0
integer, external :: sph_ind
integer :: lnb, lmb
complex(DP) :: qgm(1)
real(DP) :: qmax
!
real(DP), allocatable :: xdata(:)
real(DP) :: d1
character(LEN=5) :: filename
!
! if no smoothing is desired just quit here
!
if (.not. smoothing) return
!
call start_clock ('init_us_0')
!
! Initialization of the variables

9
PW/src/init_us_1.f90
View File

@ -267,12 +267,9 @@ subroutine init_us_1
( l <= upf(nt)%lll(nb) + upf(nt)%lll(mb) ) .and. &
(mod (l+upf(nt)%lll(nb)+upf(nt)%lll(mb), 2) == 0) ) then
ijv = mb * (mb-1) / 2 + nb
paw : & ! in PAW and now in US as well q(r) is stored in an l-dependent array
if (upf(nt)%tvanp .or. upf(nt)%tpawp) then
qtot(1:upf(nt)%kkbeta,ijv) =&
upf(nt)%qfuncl(1:upf(nt)%kkbeta,ijv,l)
endif paw
endif respect_sum_rule
! in PAW and now in US as well q(r) is stored in an l-dependent array
qtot(1:upf(nt)%kkbeta,ijv) = upf(nt)%qfuncl(1:upf(nt)%kkbeta,ijv,l)
endif respect_sum_rule
enddo ! mb
enddo ! nb
!

219
PW/src/init_us_b0.f90 Normal file
View File

@ -0,0 +1,219 @@
! Copyright (C) 2001-2007 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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------
subroutine init_us_b0
!----------------------------------------------------------------------
!
! in this routine the beta_l(r) are smoothed
!
USE kinds, ONLY : DP
USE gvecw, ONLY : ecutwfc
USE cellmd, ONLY : cell_factor
USE io_global, ONLY : stdout
USE constants, ONLY : fpi, sqrt2, eps8
USE atom, ONLY : rgrid
USE ions_base, ONLY : ntyp => nsp
USE cell_base, ONLY : omega, tpiba
USE us, ONLY : dq
USE uspp_param, ONLY : upf, nbetam
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
!
implicit none
!
! here a few local variables
!
logical, parameter :: tprint=.false. ! whether the beta_l(r) and its relatives are printed or not
integer, parameter :: nn=16 ! smoothing parameter, order of the polynomial inverse gaussian approximant
real(DP), parameter:: a=22.0 ! smoothing parameter, exponent of the gaussian decaying factor
real (DP) :: aa, rcut ! parameter to be used in the mask function, localization radius of the mask function
integer :: nqx
real(DP),allocatable :: tab0(:,:), tab(:,:), beta(:,:), betas(:,:)
!
integer :: nt, nb, l, ir, iq, startq, lastq, ilast, ndm
! various counters
real(DP), allocatable :: aux (:), besr (:)
! various work space
real(DP) :: pref, q, qi, qmax
! the prefactor of the beta functions
! the modulus of g for each shell
! q-point grid for interpolation
real(DP) :: vqint
! interpolated value
integer, external :: sph_ind
!
character(LEN=4) :: filename
!
call start_clock ('init_us_b0')
!
! Initialization of the variables
!
aa = ecutwfc / abs (log (eps8)) ; rcut = abs(log(eps8))/sqrt(ecutwfc)
qmax = 3.d0 * sqrt(ecutwfc)
nqx = int( qmax / dq + 4) ! Think about what happens in a variable cell calculations
ALLOCATE (tab0( nqx , nbetam ), tab( nqx, nbetam) )
if (tprint) write ( stdout, * ) 'upf(nt)%kkbeta ', upf(1:ntyp)%kkbeta
do nt=1,ntyp
do ir = upf(nt)%kkbeta, upf(nt)%mesh
if ( rgrid(nt)%r(ir) < rcut ) upf(nt)%kkbeta=ir
end do
end do
ndm = MAXVAL ( upf(:)%kkbeta )
ALLOCATE (beta( ndm, nbetam ), betas( ndm, nbetam ) )
allocate (aux ( ndm ), besr( ndm ))
write (6,'(a,f6.2,a,i4,4(a,f11.8))') 'FILTER : a=',a,', nn=',nn,', filter(1.d0)=', filter(1.d0,a,nn), &
', filter(1.1d0)=', filter(1.1d0,a,nn), &
', filter(1.2d0)=', filter(1.2d0,a,nn), &
', filter(1.5d0)=', filter(1.5d0,a,nn)
if (tprint) then
write ( stdout, * ) " PSEUDOPOTENTIAL REPORT "
write ( stdout, * ) ' NDM :', ndm, ' ', upf(1:ntyp)%kkbeta
write ( stdout, * ) ' NQX :', nqx, ' NBETAM :', nbetam
write ( stdout, * ) ' r(ndm):', (rgrid(nt)%r(upf(nt)%kkbeta),nt=1,ntyp), ' rcut :', rcut
end if
!
! fill the interpolation table tab
!
pref = fpi / sqrt (omega)
call divide (intra_bgrp_comm, nqx, startq, lastq)
do nt = 1, ntyp
if ( upf(nt)%is_gth ) cycle
tab0(:,:) = 0.d0 ; tab (:,:) = 0.d0
beta (:,:) = 0.d0 ; betas(:,:) = 0.d0
if (tprint) then
filename = 'br_' ! the radial beta_l(r) as defined in the pseudopotential
WRITE (filename( 4:4 ),'(i1)') nt
OPEN (4,file=filename,form='formatted', status='unknown')
write (4, *) ' nbeta :', upf(nt)%nbeta,' kkbeta :',upf(nt)%kkbeta
do ir =1,upf(nt)%kkbeta
write (4,'(12f16.10)') rgrid(nt)%r(ir), (upf(nt)%beta(ir,nb), nb=1,upf(nt)%nbeta)
end do
CLOSE (4)
end if
!-
do nb = 1, upf(nt)%nbeta
l = upf(nt)%lll (nb)
do iq = startq, lastq
qi = (iq - 1) * dq
call sph_bes (upf(nt)%kkbeta, rgrid(nt)%r, qi, l, besr)
do ir = 1, upf(nt)%kkbeta
! aux (ir) = upf(nt)%beta (ir, nb) * besr (ir) * rgrid(nt)%r(ir) / mask(rgrid(nt)%r(ir),aa)
aux (ir) = upf(nt)%beta (ir, nb) * besr (ir) * rgrid(nt)%r(ir)
enddo
call simpson (upf(nt)%kkbeta, aux, rgrid(nt)%rab, vqint)
tab0(iq, nb) = vqint
tab (iq, nb) = vqint * filter( 1.1d0 * qi / qmax, a, nn )
do ir = 1, upf(nt)%kkbeta
! betas(ir,nb) = betas(ir,nb) + qi*qi * dq * tab (iq,nb) * besr (ir) * rgrid(nt)%r(ir) * mask(rgrid(nt)%r(ir),aa)
beta (ir,nb) = beta (ir,nb) + qi*qi * dq * tab0(iq,nb) * besr (ir) * rgrid(nt)%r(ir)
betas(ir,nb) = betas(ir,nb) + qi*qi * dq * tab (iq,nb) * besr (ir) * rgrid(nt)%r(ir)
enddo
enddo
!-
enddo
tab0 = tab0 * pref ; call mp_sum( tab0, intra_bgrp_comm )
tab = tab * pref ; call mp_sum( tab , intra_bgrp_comm )
beta = beta * 8.0/fpi ; call mp_sum( beta , intra_bgrp_comm )
betas= betas* 8.0/fpi ; call mp_sum( betas, intra_bgrp_comm )
upf(nt)%beta(1:upf(nt)%kkbeta,1:upf(nt)%nbeta) = betas(1:upf(nt)%kkbeta,1:upf(nt)%nbeta)
if (tprint) then
!-
filename(1:3) = 'bq_' ! the radial fourier transform of beta_l in reciprcal space up to qmax
OPEN (4,file=filename,form='formatted', status='unknown')
write (4, *) ' nbeta :', upf(nt)%nbeta,' nqx :',nqx, dq*nqx
do iq=1,nqx
qi = (iq - 1) * dq
write (4,'(12f16.10)') qi,(tab0(iq,nb), nb=1,upf(nt)%nbeta)
end do
CLOSE (4)
!-
filename(1:3) = 'bqs' ! the smoothed radial fourier transform of beta_l in reciprcal space up to qmax
OPEN (4,file=filename,form='formatted', status='unknown')
write (4, *) ' nbeta :', upf(nt)%nbeta,' nqx :',nqx, dq*nqx
do iq=1,nqx
qi = (iq - 1) * dq
write (4,'(12f16.10)') qi,(tab(iq,nb), nb=1,upf(nt)%nbeta)
end do
CLOSE (4)
!-
filename(1:3) = 'brq' ! the back radial fourier transform of beta_l in real space
OPEN (4,file=filename,form='formatted', status='unknown')
write (4, *) ' nbeta :', upf(nt)%nbeta,' kkbeta :',upf(nt)%kkbeta
do ir =1,upf(nt)%kkbeta
write (4,'(12f16.10)') rgrid(nt)%r(ir), (beta(ir,nb), nb=1,upf(nt)%nbeta)
end do
CLOSE (4)
!-
filename(1:3) = 'brs' ! the back radial fourier transform of the smoothed beta_l in real space
OPEN (4,file=filename,form='formatted', status='unknown')
write (4, *) ' nbeta :', upf(nt)%nbeta,' kkbeta :',upf(nt)%kkbeta
do ir =1,upf(nt)%kkbeta
write (4,'(12f16.10)') rgrid(nt)%r(ir), (betas(ir,nb), nb=1,upf(nt)%nbeta)
end do
CLOSE (4)
!-
end if
enddo
deallocate (tab0, tab)
deallocate (beta, betas)
deallocate (besr, aux)
call stop_clock ('init_us_b0')
return
contains
real (DP) function mask(x,a)
real (DP), intent (IN) :: x,a
mask = exp (- a*x*x )
return
end function mask
REAL(DP) function filter ( x, a, n )
implicit none
REAL (DP), INTENT (IN) :: x, a
INTEGER, INTENT (IN) :: n
REAL (DP) :: axx, ff
integer :: k
axx = a * x * x
ff = 1.d0
do k = n, 1, -1
ff = (1.d0+axx/REAL(k)*ff)
end do
filter = ff * exp(-axx)
return
end function filter
end subroutine init_us_b0

4
PW/src/input.f90
View File

@ -148,6 +148,7 @@ SUBROUTINE iosys()
lkpoint_dir_ => lkpoint_dir, &
tqr_ => tqr, &
tq_smoothing_ => tq_smoothing, &
tbeta_smoothing_ => tbeta_smoothing, &
io_level, ethr, lscf, lbfgs, lmd, &
lbands, lconstrain, restart, twfcollect, &
llondon, do_makov_payne, lxdm, &
@ -246,7 +247,7 @@ SUBROUTINE iosys()
!
USE input_parameters, ONLY : electron_maxstep, mixing_mode, mixing_beta, &
mixing_ndim, mixing_fixed_ns, conv_thr, &
tqr, tq_smoothing, &
tqr, tq_smoothing, tbeta_smoothing, &
diago_thr_init, diago_cg_maxiter, &
diago_david_ndim, diagonalization, &
diago_full_acc, startingwfc, startingpot, &
@ -1086,6 +1087,7 @@ SUBROUTINE iosys()
real_space_ = real_space
!
tq_smoothing_ = tq_smoothing
tbeta_smoothing_ = tbeta_smoothing
!
title_ = title
lkpoint_dir_=lkpoint_dir

6
PW/src/pw_init_qexsd_input.f90
View File

@ -37,7 +37,7 @@
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, electron_maxstep, &
mixing_ndim, tqr, tq_smoothing, tbeta_smoothing, electron_maxstep, &
diago_thr_init, diago_full_acc, diago_cg_maxiter, diago_david_ndim, &
nk1, nk2, nk3, k1, k2, k3, nkstot, ip_xk => xk, ip_wk => wk, &
ion_dynamics, upscale, remove_rigid_rot, refold_pos, pot_extrapolation, &
@ -240,8 +240,8 @@
diagonalization = ip_diagonalization
END IF
CALL qexsd_init_electron_control(obj%electron_control, diagonalization, mixing_mode, mixing_beta, conv_thr, &
mixing_ndim, electron_maxstep, tqr, tq_smoothing, diago_thr_init, diago_full_acc, &
diago_cg_maxiter, diago_david_ndim )
mixing_ndim, electron_maxstep, tqr, tq_smoothing, tbeta_smoothing, diago_thr_init, &
diago_full_acc, diago_cg_maxiter, diago_david_ndim )
!--------------------------------------------------------------------------------------------------------------------------------
! K POINTS IBZ ELEMENT
!------------------------------------------------------------------------------------------------------------------------------

10
PW/src/pw_restart.f90
View File

@ -104,7 +104,8 @@ USE io_files, ONLY : tmp_dir, prefix, iunpun, xmlpun, delete_if_present, &
!
USE control_flags, ONLY : istep, twfcollect, conv_ions, &
lscf, lkpoint_dir, gamma_only, &
tqr, tq_smoothing, noinv, do_makov_payne, smallmem, &
tqr, tq_smoothing, tbeta_smoothing, &
noinv, do_makov_payne, smallmem, &
llondon, lxdm, ts_vdw, scf_error, n_scf_steps
USE realus, ONLY : real_space
USE uspp, ONLY : okvan
@ -480,7 +481,8 @@ USE io_files, ONLY : tmp_dir, prefix, iunpun, xmlpun, delete_if_present, &
!
USE control_flags, ONLY : twfcollect, conv_ions, &
lscf, lkpoint_dir, gamma_only, &
tqr, tq_smoothing, noinv, do_makov_payne, smallmem, &
tqr, tq_smoothing, tbeta_smoothing, &
noinv, do_makov_payne, smallmem, &
llondon, lxdm, ts_vdw
USE realus, ONLY : real_space
USE global_version, ONLY : version_number
@ -759,8 +761,8 @@ USE io_files, ONLY : tmp_dir, prefix, iunpun, xmlpun, delete_if_present, &
!-------------------------------------------------------------------------------
!
CALL qexml_write_control( PP_CHECK_FLAG=conv_ions, LKPOINT_DIR=lkpoint_dir, &
Q_REAL_SPACE=tqr, TQ_SMOOTHING=tq_smoothing, &
BETA_REAL_SPACE=real_space )
Q_REAL_SPACE=tqr, TQ_SMOOTHING=tq_smoothing, &
BETA_REAL_SPACE=real_space, TBETA_SMOOTHING=tbeta_smoothing )
!
!-------------------------------------------------------------------------------
! ... CELL

3
PW/src/summary.f90
View File

@ -36,7 +36,7 @@ SUBROUTINE summary()
nelec, nelup, neldw, two_fermi_energies
USE ktetra, ONLY : ltetra
USE control_flags, ONLY : imix, nmix, mixing_beta, nstep, lscf, &
tr2, isolve, lmd, lbfgs, iverbosity, tqr, tq_smoothing
tr2, isolve, lmd, lbfgs, iverbosity, tqr, tq_smoothing, tbeta_smoothing
USE noncollin_module,ONLY : noncolin
USE spin_orb, ONLY : domag, lspinorb
USE funct, ONLY : write_dft_name, dft_is_hybrid
@ -375,6 +375,7 @@ SUBROUTINE summary()
IF ( real_space ) WRITE( stdout, &
& '(5x,"Real space treatment of Beta functions,", &
& " V.1 (BE SURE TO CHECK MANUAL!)")' )
IF ( tbeta_smoothing ) WRITE( stdout, '(5x,"Beta functions are smoothed ")' )
IF ( tqr ) WRITE( stdout, '(5x,"Real space treatment of Q(r)")' )
IF ( tq_smoothing ) WRITE( stdout, '(5x,"Augmentation charges are smoothed ")' )