mirror of https://gitlab.com/QEF/q-e.git
135 lines
3.7 KiB
Fortran
135 lines
3.7 KiB
Fortran
!
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! Copyright (C) 2004 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!---------------------------------------------------------------
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subroutine run_test
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!
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! This routine is a driver to the tests of the pseudopotential
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!---------------------------------------------------------------
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!
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use ld1inc
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implicit none
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real(DP) :: oc_old(nwfx)
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integer &
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n, & ! counter on wavefunctions
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n1,& ! counter on mesh points
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ir,& ! counter on mesh points
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im,& ! position of the maximum
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nc ! counter on configurations
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integer :: ios
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character(len=1) :: nch
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real(DP) :: dum
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do n=1,nwf
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oc_old(n)=oc(n)
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enddo
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file_tests = trim(prefix)//'.test'
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open(unit=13, file=file_tests, iostat=ios, err=1111, status='unknown')
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1111 call errore('ld1_setup','opening file_tests',abs(ios))
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do nc=1,nconf
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if (nconf == 1) then
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file_wavefunctions = trim(prefix)//'.wfc'
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file_wavefunctionsps= trim(prefix)//'ps.wfc'
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file_logder = trim(prefix)//'.dlog'
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file_logderps = trim(prefix)//'ps.dlog'
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else
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if (nc < 10) then
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write (nch, '(i1)') nc
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else
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nch='0'
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call errore ('run_test', &
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'results for some configs not written to file',-1)
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endif
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file_wavefunctions = trim(prefix)//nch//'.wfc'
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file_wavefunctionsps= trim(prefix)//nch//'ps.wfc'
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file_logder = trim(prefix)//nch//'.dlog'
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file_logderps = trim(prefix)//nch//'ps.dlog'
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endif
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nwfts=nwftsc(nc)
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do n=1,nwf
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oc(n)=oc_old(n)
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enddo
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do n=1,nwfts
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nnts(n)=nntsc(n,nc)
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llts(n)=lltsc(n,nc)
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elts(n)=eltsc(n,nc)
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jjts(n)=jjtsc(n,nc)
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iswts(n)=iswtsc(n,nc)
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octs(n)=octsc(n,nc)
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if (rel==2) jjts(n)=jjtsc(n,nc)
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nstoae(n)=nstoaec(n,nc)
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oc(nstoae(n))=octs(n)
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enddo
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call all_electron(.true.)
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if (nc.eq.1) etot0=etot
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!
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! choose the cut-off radius for the initial estimate of the wavefunctions
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! find the maximum of the all electron wavefunction
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!
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do n=1,nwfts
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do n1=1,nwfs
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if (els(n1).eq.elts(n).and.rcut(n1).gt.1.e-3_dp) then
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rcutts(n)=rcut(n1)
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rcutusts(n)=rcutus(n1)
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goto 20
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endif
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enddo
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dum=0.0_dp
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im=2
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do ir=1,mesh-1
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dum=abs(psi(ir+1,1,nstoae(n)))
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if(dum.gt.abs(psi(ir,1,nstoae(n)))) im=ir+1
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enddo
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if (pseudotype.lt.3) then
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rcutts(n)=r(im)*1.1_dp
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rcutusts(n)=r(im)*1.1_dp
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else
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if (ll(nstoae(n)).eq.0) then
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rcutts(n)=r(im)*1.6_dp
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rcutusts(n)=r(im)*1.7_dp
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elseif (ll(nstoae(n)).eq.1) then
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rcutts(n)=r(im)*1.6_dp
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rcutusts(n)=r(im)*1.7_dp
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if (el(nstoae(n)).eq.'2P') then
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rcutts(n)=r(im)*1.7_dp
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rcutusts(n)=r(im)*1.8_dp
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endif
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elseif (ll(nstoae(n)).eq.2) then
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rcutts(n)=r(im)*2.0_dp
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rcutusts(n)=r(im)*2.2_dp
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if (el(nstoae(n)).eq.'3D') then
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rcutts(n)=r(im)*2.5_dp
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rcutusts(n)=r(im)*3.0_dp
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endif
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endif
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endif
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20 enddo
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!
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! and run the pseudopotential test
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!
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call run_pseudo
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!
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if (nc.eq.1) etots0=etots
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!
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! print results
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!
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call write_resultsps
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!
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call test_bessel ( )
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!
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enddo
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close (unit = 13)
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return
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end subroutine run_test
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