mirror of https://gitlab.com/QEF/q-e.git
90 lines
3.5 KiB
Fortran
90 lines
3.5 KiB
Fortran
! Copyright (C) 2008 Dmitry Korotin dmitry@korotin.name
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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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#define ZERO (0.d0,0.d0)
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#define ONE (1.d0,0.d0)
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subroutine wannier_check()
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use io_global, only : stdout
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use kinds, only : DP
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use klist, only : nks, nkstot
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use ions_base, only : nat, ityp, atm,tau
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use wvfct, only: nbnd
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use basis, only: natomwfc
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use wannier_new, only: nwan, wan_in, use_energy_int
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use lsda_mod, only: nspin
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USE control_flags, ONLY : gamma_only
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USE uspp_param, ONLY : upf
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implicit none
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integer :: nwfc, lmax_wfc, na, nt, n, l, m, i, iwan, ispin
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! number of k points in this pool .ne. total number of k points
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if (nks.ne.nkstot) call errore ('wannier_check', 'not implemented 1', 1)
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if ( gamma_only ) call errore ('wannier_check', 'gamma_only calculation not implemented', 1)
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! here we will write to stdout source of wannier functions (atomic functions from which wannier are generated)
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do ispin=1, nspin
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!
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write(stdout,'(5x,a4,i2)') 'Spin',ispin
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do iwan=1,nwan
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write(stdout,'(7x,"Wannier #",i3," centered on atom ",a3," (position ",3f8.5," )")') &
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iwan, atm(ityp(wan_in(iwan,ispin)%iatom)), (tau(i,wan_in(iwan,ispin)%iatom),i=1,3)
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if( use_energy_int) then
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write(stdout,'(9x,"Bands for generation: from",f6.3," to",f6.3)') &
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wan_in(iwan,ispin)%bands_from,wan_in(iwan,ispin)%bands_to
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else
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write(stdout,'(9x,"Bands for generation: from",i4," to",i4)') &
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INT(wan_in(iwan,ispin)%bands_from),INT(wan_in(iwan,ispin)%bands_to)
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end if
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write(stdout,'(9x,a31)') 'Trial wavefunction ingredients:'
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do i=1,wan_in(iwan,ispin)%ning
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nwfc=0
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lmax_wfc = 0
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write(stdout,'(10x,f12.10," of l=",i1,", m=",i1)') &
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wan_in(iwan,ispin)%ing(i)%c, wan_in(iwan,ispin)%ing(i)%l, wan_in(iwan,ispin)%ing(i)%m
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! now we shoud associate every ingridient of trial wavefunction with atomic orbital
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! it will be done only once - for future using in wannier_proj
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DO na = 1, nat
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nt = ityp (na)
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DO n = 1, upf(nt)%nwfc
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IF (upf(nt)%oc (n) >= 0.d0) THEN
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l = upf(nt)%lchi (n)
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lmax_wfc = max (lmax_wfc, l )
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DO m=1, 2*l+1
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nwfc=nwfc+1
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! the most important part
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if ( &
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(na == wan_in(iwan,ispin)%iatom) .AND. &
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(l == wan_in(iwan,ispin)%ing(i)%l) .AND. &
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(m == wan_in(iwan,ispin)%ing(i)%m) ) &
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wan_in(iwan,ispin)%ing(i)%iatomwfc = nwfc
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enddo
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endif
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enddo
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enddo
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end do ! ingredients
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end do ! iwannier
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end do !ispin
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! do iwan=1,nwan
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! write(stdout,'(7x,"Wannier #",i3," atomic wavefunction", i3)') iwan, wan_in(iwan,1)%ing(1)%iatomwfc
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! end do ! iwannier
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if (lmax_wfc > 3) call errore ('wannier_check', 'l > 3 not yet implemented', 1)
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if (nwfc /= natomwfc) call errore ('wannier_check', 'wrong # of atomic wfcs?', 1)
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if (nwan > nbnd ) call errore( 'wannier_check','too few bands', nwan-nbnd)
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return
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end subroutine wannier_check
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