scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Cleanup: variable rcutnc2paw removed. rcut is used in its place. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6488 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2010-03-13 14:27:04 +00:00
parent bac79d8452
commit 37954f6b58
3 changed files with 3 additions and 25 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
atomic/gener_pseudo.f90
View File

@ -41,7 +41,7 @@ subroutine gener_pseudo
qvan, qvanl, qq, bmat, ddd, betas, nbeta, ikk, pseudotype, &
pawsetup, zval, vpsloc, vpot, vnl, lpaw, rcloc, rcutus, &
enl, enls, rcut, chis, nstoae, rmatch_augfun,&
lnc2paw, rcutnc2paw, rhos, which_augfun, psipaw_rel, &
lnc2paw, rhos, which_augfun, psipaw_rel, &
cau_fact, ik, ikus
use atomic_paw, only : us2paw, paw2us
implicit none
@ -88,7 +88,6 @@ subroutine gener_pseudo
! additional vars for paw
real(DP) :: vpotpaw (ndmx) ! total potential to be used for PAW
! generation (normally the AE potential)
integer :: iknc2paw ! point in rgrid closer to rcutnc2paw
if (lpaw) then
write(stdout, &
@ -219,15 +218,6 @@ subroutine gener_pseudo
lam=lls(ns)
nst=(lam+1)*2
nwf0=nstoae(ns)
!
! compute the ik closer to r_cut, r_cutus, rcloc
!
if (lnc2paw) then
do n=1,grid%mesh
if (grid%r(n).lt.rcutnc2paw(ns)) iknc2paw=n
end do
if (mod(iknc2paw,2) == 0) iknc2paw=iknc2paw+1
end if
if (new(ns)) then
occ=1.0_DP
@ -245,7 +235,7 @@ subroutine gener_pseudo
! first compute possibly harder NC pseudowfcs to be
! used as AE reference for PAW generation
nnode=0
call compute_phi(lam,iknc2paw,psi_in,phis(1,ns),xc,1,occ,enls(ns),els(ns))
call compute_phi(lam,ik(ns),psi_in,phis(1,ns),xc,1,occ,enls(ns),els(ns))
psipaw(1:grid%mesh,ns)=phis(1:grid%mesh,ns)
endif
!

12
atomic/ld1_readin.f90
View File

@ -35,7 +35,7 @@ subroutine ld1_readin
nld, rpwe, rlderiv, eminld, emaxld, deld, &
ecutmin, ecutmax, decut, rytoev_fact, verbosity, &
frozen_core, lsdts, new_core_ps, cau_fact, &
lnc2paw, pawsetup, rcutnc2paw, & !paw
lnc2paw, pawsetup, & !paw
rmatch_augfun, which_augfun, & !paw
rhos, bmat, lsmall, & ! extra for paw2us
lgipaw_reconstruction, lsave_wfc, &
@ -122,7 +122,6 @@ subroutine ld1_readin
which_augfun, & ! choose shape of aug.fun. (GAUSS, BESSEL..)
lpaw, & ! if true generate or test a PAW dataset
lnc2paw, & ! if true the PAW dataset is generate from the NC one
rCutNC2paw, & ! a cut-off radius for NC wavefunctions to be used
rmatch_augfun, & ! define the matching radius for aug.fun.
! output files:
upf_v1_format, & ! set to true to use UPF version 1 file format (instead of version 2)
@ -357,7 +356,6 @@ subroutine ld1_readin
! paw defaults:
lnc2paw = .false.
rmatch_augfun=-1.0_dp ! force a crash
rcutnc2paw(:) = 1.0_dp ! reasonable
if (ionode) read(5,inputp,err=500,iostat=ios)
500 call mp_bcast(ios, ionode_id)
@ -428,14 +426,6 @@ subroutine ld1_readin
nlc=0
nnl=0
if (lnc2paw) then
call errore('ld1_readin', &
'You have chosen to generating PAW on top of NC', -1)
do ns=1,nwfs
if (rcutnc2paw(ns) <= 0._dp) rcutnc2paw(ns)=rcut(ns)
end do
end if
end if
!
! reading input for PP testing

2
atomic/ld1inc.f90
View File

@ -271,8 +271,6 @@ module ld1inc
psipaw_rel(ndmx,nwfsx),& ! the all-electron wfc small component
aeccharge(ndmx), & ! true, not smoothened, AE core charge for PAW
psccharge(ndmx), & ! smoothened core charge for PAW
rCutNC2paw(nwfsx), & ! a cut-off radius for NC wavefunctions to be used
! instead of AE ones in the construction of PAW
paw_energy(5,3)
character(len=20) ::&