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Calculation of atomic wavefunctions split into two cases: 

- for DFT+U, only needed wavefunctions are stored in iunhub
- for wannier/one_atom_occupations, all wvfcts are stored in iunsat as before
In this way there is no confusion between these two distinct usages of
atomic wavefunctions.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10218 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2013-05-05 20:57:23 +00:00
parent dd6b0076c0
commit 02327270a0
9 changed files with 103 additions and 44 deletions
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3
PP/src/wannier_ham.f90
View File

@ -138,8 +138,7 @@ SUBROUTINE new_hamiltonian(plot_bands)
IF ( nks > 1 ) WRITE( iunigk ) igk
ENDDO
!
CALL orthoatwfc()
CALL orthoatwfc( .true. )
wan_func = ZERO
pp = ZERO

20
PW/src/allocate_wfc.f90
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@ -25,20 +25,12 @@ SUBROUTINE allocate_wfc()
IMPLICIT NONE
!
!
IF (noncolin) THEN
ALLOCATE( evc( npwx*npol, nbnd ) )
IF ( ( lda_plus_u .AND. (U_projection.NE.'pseudo') ) &
.OR. one_atom_occupations ) ALLOCATE( swfcatom( npwx*npol, natomwfc) )
IF ( lda_plus_u .AND. (U_projection.NE.'pseudo') ) &
ALLOCATE( wfcU(npwx*npol, nwfcU) )
ELSE
ALLOCATE( evc( npwx, nbnd ) )
IF ( ( lda_plus_u .AND. (U_projection.NE.'pseudo') ) .OR. use_wannier &
.OR. one_atom_occupations ) ALLOCATE( swfcatom( npwx, natomwfc) )
IF ( lda_plus_u .AND. (U_projection.NE.'pseudo') ) &
ALLOCATE( wfcU(npwx, nwfcU) )
ENDIF
ALLOCATE( evc( npwx*npol, nbnd ) )
IF ( one_atom_occupations .OR. use_wannier ) &
ALLOCATE( swfcatom( npwx*npol, natomwfc) )
IF ( lda_plus_u .AND. (U_projection.NE.'pseudo') ) &
ALLOCATE( wfcU(npwx*npol, nwfcU) )
!
RETURN
!
END subroutine allocate_wfc
END SUBROUTINE allocate_wfc

14
PW/src/close_files.f90
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@ -45,17 +45,19 @@ SUBROUTINE close_files(lflag)
! ... iunsat contains the (orthogonalized) atomic wfcs * S
! ... iunhub as above, only for wavefcts having an associated Hubbard U
!
IF ( ( lda_plus_u .AND. (U_projection.NE.'pseudo') ) .OR. &
use_wannier .OR. one_atom_occupations ) THEN
!
IF ( lda_plus_u .AND. (U_projection.NE.'pseudo') ) THEN
IF ( io_level < 0 ) THEN
CALL close_buffer ( iunsat,'DELETE' )
CALL close_buffer ( iunhub,'DELETE' )
ELSE
CALL close_buffer ( iunsat,'KEEP' )
CALL close_buffer ( iunhub,'KEEP' )
END IF
!
END IF
IF ( use_wannier .OR. one_atom_occupations ) THEN
IF ( io_level < 0 ) THEN
CALL close_buffer ( iunsat,'DELETE' )
ELSE
CALL close_buffer ( iunsat,'KEEP' )
END IF
END IF
!
! ... close unit for electric field if needed

3
PW/src/hinit1.f90
View File

@ -61,7 +61,8 @@ SUBROUTINE hinit1()
! ... and recalculate the products of the S with the atomic wfcs used
! ... in LDA+U calculations
!
IF ( lda_plus_u .OR. use_wannier ) CALL orthoatwfc()
IF ( lda_plus_u ) CALL orthoUwfc ()
IF ( use_wannier ) CALL orthoatwfc( .true. )
!
call tag_wg_corr_as_obsolete
!

7
PW/src/openfil.f90
View File

@ -44,11 +44,10 @@ SUBROUTINE openfil()
nwordatwfc= npwx*natomwfc*npol
nwordwfcU = npwx*nwfcU*npol
!
IF ( ( lda_plus_u .AND. (U_projection.NE.'pseudo') ) .OR. &
use_wannier .OR. one_atom_occupations ) THEN
CALL open_buffer ( iunsat, 'satwfc', nwordatwfc, io_level, exst )
IF ( lda_plus_u .AND. (U_projection.NE.'pseudo') ) &
CALL open_buffer ( iunhub, 'hub', nwordwfcU, io_level, exst )
END IF
IF ( use_wannier .OR. one_atom_occupations ) &
CALL open_buffer ( iunsat, 'satwfc', nwordatwfc, io_level, exst )
!
! ... iunigk contains the number of PW and the indices igk
!

90
PW/src/orthoatwfc.f90
View File

@ -7,17 +7,18 @@
!
!
!-----------------------------------------------------------------------
SUBROUTINE orthoatwfc
SUBROUTINE orthoUwfc
!-----------------------------------------------------------------------
!
! This routine is meant to orthogonalize all the atomic wfcs. This is
! useful when we want to compute the occupation of the atomic orbitals
! in order to make lda+U calculations
! This routine saves to buffer "iunhub" atomic wavefunctions having an
! associated Hubbard U term, for DFT+U calculations. Atomic wavefunctions
! are orthogonalized if desired, depending upon the value of "U_projection"
! "swfcatom" must NOT be allocated on input.
!
USE kinds, ONLY : DP
USE buffers, ONLY : save_buffer
USE io_global, ONLY : stdout
USE io_files, ONLY : iunsat, iunhub, nwordwfcU, nwordatwfc, iunigk
USE io_files, ONLY : iunhub, nwordwfcU, iunigk
USE ions_base, ONLY : nat
USE basis, ONLY : natomwfc, swfcatom
USE klist, ONLY : nks, xk, ngk
@ -66,6 +67,79 @@ SUBROUTINE orthoatwfc
CALL errore ("orthoatwfc"," this U_projection_type is not valid",1)
END IF
ALLOCATE ( wfcatom(npwx*npol, natomwfc), swfcatom(npwx*npol, natomwfc) )
! Allocate the array becp = <beta|wfcatom>
CALL allocate_bec_type (nkb,natomwfc, becp)
IF (nks > 1) REWIND (iunigk)
DO ik = 1, nks
npw = ngk (ik)
IF (nks > 1) READ (iunigk) igk
IF (noncolin) THEN
CALL atomic_wfc_nc_updown (ik, wfcatom)
ELSE
CALL atomic_wfc (ik, wfcatom)
ENDIF
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
CALL calbec (npw, vkb, wfcatom, becp)
CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom)
IF (orthogonalize_wfc) &
CALL ortho_swfc ( normalize_only, natomwfc, wfcatom, swfcatom )
!
! copy atomic wavefunctions with Hubbard U term only in wfcU
! save to unit iunhub
!
CALL copy_U_wfc (swfcatom)
CALL save_buffer (wfcU, nwordwfcU, iunhub, ik)
!
ENDDO
DEALLOCATE (wfcatom, swfcatom)
CALL deallocate_bec_type ( becp )
!
RETURN
END SUBROUTINE orthoUwfc
!
!-----------------------------------------------------------------------
SUBROUTINE orthoatwfc (orthogonalize_wfc)
!-----------------------------------------------------------------------
!
! This routine calculates atomic wavefunctions, orthogonalizes them
! if "orthogonalzie_wfc" is .true., saves them into buffer "iunsat".
! "swfcatom" must be allocated on input.
! Useful for options "wannier" and "one_atom_occupations"
!
USE kinds, ONLY : DP
USE buffers, ONLY : save_buffer
USE io_global, ONLY : stdout
USE io_files, ONLY : iunsat, nwordatwfc, iunigk
USE ions_base, ONLY : nat
USE basis, ONLY : natomwfc, swfcatom
USE klist, ONLY : nks, xk, ngk
USE wvfct, ONLY : npwx, npw, igk
USE uspp, ONLY : nkb, vkb
USE becmod, ONLY : allocate_bec_type, deallocate_bec_type, &
bec_type, becp, calbec
USE control_flags, ONLY : gamma_only
USE noncollin_module, ONLY : noncolin, npol
!
IMPLICIT NONE
!
LOGICAL, INTENT(in) :: orthogonalize_wfc
!
INTEGER :: ik, ibnd, info, i, j, k, na, nb, nt, isym, n, ntemp, m, &
l, lm, ltot, ntot, ipol
! ik: the k point under consideration
! ibnd: counter on bands
LOGICAL :: normalize_only = .FALSE.
COMPLEX(DP) , ALLOCATABLE :: wfcatom (:,:)
normalize_only=.FALSE.
ALLOCATE (wfcatom( npwx*npol, natomwfc))
! Allocate the array becp = <beta|wfcatom>
@ -94,12 +168,6 @@ SUBROUTINE orthoatwfc
!
CALL save_buffer (swfcatom, nwordatwfc, iunsat, ik)
!
! copy atomic wavefunctions with Hubbard U term only in wfcU
! save to unit iunhub
!
CALL copy_U_wfc (swfcatom)
CALL save_buffer (wfcU, nwordwfcU, iunhub, ik)
!
ENDDO
DEALLOCATE (wfcatom)
CALL deallocate_bec_type ( becp )

2
PW/src/wannier_init.f90
View File

@ -23,7 +23,6 @@ SUBROUTINE wannier_init(hwwa)
USE klist, only: nks
USE io_files
USE buffers
USE ldaU, ONLY : U_projection
USE noncollin_module, ONLY : npol
IMPLICIT NONE
@ -71,7 +70,6 @@ SUBROUTINE wannier_init(hwwa)
IF(.NOT. opnd) CALL seqopn( iunigk, 'igk', 'UNFORMATTED', exst )
IF(.NOT. ALLOCATED(swfcatom)) ALLOCATE( swfcatom( npwx, natomwfc))
U_projection = 'ortho-atomic'
nwordatwfc = npwx*natomwfc*npol
INQUIRE( UNIT = iunsat, OPENED = opnd )

4
PW/src/wannier_proj.f90
View File

@ -58,7 +58,7 @@ subroutine wannier_proj(ik, wan_func)
swfcatom = ZERO
CALL get_buffer (swfcatom, nwordatwfc, iunsat, ik)
! generates trial wavefunctions as a summ of ingridients
! generates trial wavefunctions as a sum of ingredients
trialwf = ZERO
do iwan=1, nwan
do j=1,wan_in(iwan,current_spin)%ning
@ -70,7 +70,7 @@ subroutine wannier_proj(ik, wan_func)
end do
end do
! copmputes <\Psi|\hat S|\phi> for all \Psi and \phi
! computes <\Psi|\hat S|\phi> for all \Psi and \phi
! later one should select only few columns
pp = ZERO
DO ibnd = 1, nbnd

4
PW/src/wfcinit.f90
View File

@ -40,8 +40,8 @@ SUBROUTINE wfcinit()
!
! ... Orthogonalized atomic functions needed for LDA+U and other cases
!
IF ( use_wannier .OR. one_atom_occupations .or. lda_plus_u ) &
CALL orthoatwfc()
IF ( use_wannier .OR. one_atom_occupations ) CALL orthoatwfc ( use_wannier )
IF ( lda_plus_u ) CALL orthoUwfc()
!
! ... open files/buffer for wavefunctions (nwordwfc set in openfil)
! ... io_level > 1 : open file, otherwise: open buffer