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quantum-espresso
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Indices of k+G, igk_k, ans number of plane waves per k-point, ngk, are now 

allocated and computed in a routine init_igk in module klist. This routine is
called by "hinit0" and by "read_file". Asymptotically, all codes using pw.x 
data should read once from data file and never recompute them. This change 
should be safe and shouldn't break anything; three postprocessing codes 
needed some changes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12377 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2016-04-30 15:23:33 +00:00
parent 3378ac28bb
commit 55167aab52
10 changed files with 54 additions and 44 deletions
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4
PP/src/bgw2pw.f90
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@ -134,10 +134,6 @@ PROGRAM bgw2pw
CALL read_file ( )
! this is needed to compute k+G indices and store them into igk_k
CALL hinit0 ( )
CALL openfil_pp ( )
IF ( wfng_flag ) THEN

8
PP/src/do_initial_state.f90
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@ -34,8 +34,8 @@ SUBROUTINE do_initial_state (excite)
USE extfield, ONLY : tefield, forcefield
USE uspp, ONLY : nkb, vkb
USE uspp_param, ONLY : nh
USE klist, ONLY : nks, xk
USE wvfct, ONLY : npw, npwx, igk
USE klist, ONLY : nks, xk, ngk, igk_k
USE wvfct, ONLY : npwx
USE ener, ONLY : ef
USE parameters, ONLY : ntypx
USE control_flags, ONLY: gamma_only
@ -139,7 +139,7 @@ SUBROUTINE do_initial_state (excite)
IF ( nks == 1 ) THEN
ik = 1
IF ( nkb > 0 ) CALL init_us_2( npw, igk, xk(1,ik), vkb )
IF ( nkb > 0 ) CALL init_us_2( ngk(ik), igk_k(1,ik), xk(1,ik), vkb )
ENDIF
shift_nl = - shift_nl
shift_lc = - shift_lc
@ -158,7 +158,7 @@ SUBROUTINE do_initial_state (excite)
IF(nkb>0) ALLOCATE(vkb(npwx,nkb))
IF ( nks == 1 ) THEN
ik = 1
IF ( nkb > 0 ) CALL init_us_2( npw, igk, xk(1,ik), vkb )
IF ( nkb > 0 ) CALL init_us_2( ngk(ik), igk_k(1,ik), xk(1,ik), vkb )
ENDIF
ENDIF

8
PP/src/initial_state.f90
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@ -19,8 +19,7 @@ PROGRAM initial_state
USE kinds, ONLY : DP
USE io_files, ONLY : prefix, tmp_dir, iunwfc, nwordwfc
USE ions_base, ONLY : nat
USE klist, ONLY : nks, xk
USE wvfct, ONLY : npw, igk
USE klist, ONLY : nks, xk, igk_k, ngk
USE uspp, ONLY : nkb, vkb
USE wavefunctions_module, ONLY : evc
USE parameters, ONLY : ntypx
@ -78,15 +77,12 @@ PROGRAM initial_state
!
CALL read_file
CALL openfil_pp
CALL hinit0
IF ( nks == 1 ) THEN
ik = 1
CALL davcio( evc, 2*nwordwfc, iunwfc, ik, -1 )
IF ( nkb > 0 ) CALL init_us_2( npw, igk, xk(1,ik), vkb )
IF ( nkb > 0 ) CALL init_us_2( ngk(ik), igk_k(1,ik), xk(1,ik), vkb )
ENDIF
!CALL sum_band
!
CALL do_initial_state (excite)
!
CALL environment_end ( 'initstate' )

3
PP/src/pw2bgw.f90
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@ -286,9 +286,6 @@ PROGRAM pw2bgw
'with real wavefunctions are not implemented, compute them in ' // &
'Sigma using VXC.', 7)
! this is needed to compute k+G indices and store them into igk_k
CALL hinit0 ( )
CALL openfil_pp ( )
if ( ionode ) WRITE ( 6, '("")' )

6
PW/src/allocate_nlpot.f90
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@ -15,7 +15,6 @@ SUBROUTINE allocate_nlpot
!
! It computes the following global quantities:
!
! ngk ! number of plane waves (for each k point)
! npwx ! maximum number of plane waves
! nqx ! number of points of the interpolation table
! nqxq ! as above, for q-function interpolation table
@ -24,7 +23,7 @@ SUBROUTINE allocate_nlpot
USE ions_base, ONLY : nat, nsp, ityp
USE cellmd, ONLY : cell_factor
USE gvect, ONLY : ngm, gcutm, g
USE klist, ONLY : xk, wk, ngk, nks, qnorm, igk_k
USE klist, ONLY : xk, wk, nks, qnorm
USE lsda_mod, ONLY : nspin
USE ldaU, ONLY : Hubbard_lmax
USE scf, ONLY : rho
@ -48,13 +47,10 @@ SUBROUTINE allocate_nlpot
!
! calculate number of PWs for all kpoints
!
ALLOCATE (ngk( nks ))
!
npwx = n_plane_waves (gcutw, nks, xk, g, ngm)
!
! igk relates the index of PW k+G to index in the list of G vector
!
ALLOCATE ( igk_k( npwx,nks ) )
ALLOCATE (igk( npwx ), g2kin ( npwx ) )
!
! Note: computation of the number of beta functions for

5
PW/src/clean_pw.f90
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@ -26,7 +26,7 @@ SUBROUTINE clean_pw( lflag )
USE gvecs, ONLY : nls, nlsm
USE fixed_occ, ONLY : f_inp
USE ktetra, ONLY : tetra
USE klist, ONLY : ngk, igk_k
USE klist, ONLY : deallocate_igk
USE gvect, ONLY : ig_l2g
USE vlocal, ONLY : strf, vloc
USE wvfct, ONLY : igk, g2kin, et, wg, btype
@ -142,8 +142,6 @@ SUBROUTINE clean_pw( lflag )
!
! ... arrays allocated in allocate_nlpot.f90 ( and never deallocated )
!
IF ( ALLOCATED( ngk ) ) DEALLOCATE( ngk )
IF ( ALLOCATED( igk_k ) ) DEALLOCATE( igk_k )
IF ( ALLOCATED( igk ) ) DEALLOCATE( igk )
IF ( ALLOCATED( g2kin ) ) DEALLOCATE( g2kin )
IF ( ALLOCATED( qrad ) ) DEALLOCATE( qrad )
@ -153,6 +151,7 @@ SUBROUTINE clean_pw( lflag )
IF ( ALLOCATED( fcoef ) ) DEALLOCATE( fcoef )
END IF
!
CALL deallocate_igk ( )
CALL deallocate_uspp()
CALL deallocate_gth()
CALL deallocate_noncol()

17
PW/src/hinit0.f90
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@ -18,7 +18,7 @@ SUBROUTINE hinit0()
USE basis, ONLY : startingconfig
USE cell_base, ONLY : at, bg, omega, tpiba2
USE cellmd, ONLY : omega_old, at_old, lmovecell
USE klist, ONLY : nks, xk, ngk, igk_k
USE klist, ONLY : init_igk
USE wvfct, ONLY : npw, npwx, igk
USE fft_base, ONLY : dfftp
USE gvect, ONLY : ngm, ig_l2g, g, eigts1, eigts2, eigts3
@ -44,20 +44,7 @@ SUBROUTINE hinit0()
IF ( lda_plus_U .AND. ( U_projection == 'pseudo' ) ) CALL init_q_aeps()
CALL init_at_1()
!
! ... The following loop must NOT be called more than once in a run
! ... or else there will be problems with variable-cell calculations
! ... Note that with just one k-point all one needs are npw and igk
!
ALLOCATE ( gk(npwx) )
igk_k(:,:) = 0
DO ik = 1, nks
!
CALL gk_sort( xk(1,ik), ngm, g, gcutw, npw, igk, gk )
ngk(ik) = npw
igk_k(1:npw,ik)= igk(1:npw)
!
END DO
DEALLOCATE ( gk )
CALL init_igk ( npwx, ngm, g, gcutw )
!
IF ( lmovecell .AND. startingconfig == 'file' ) THEN
!

3
PW/src/pw_restart.f90
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@ -129,8 +129,7 @@ USE io_files, ONLY : tmp_dir, prefix, iunpun, xmlpun, delete_if_present, &
USE basis, ONLY : natomwfc
USE gvecs, ONLY : ngms_g, dual
USE fft_base, ONLY : dffts
USE wvfct, ONLY : npw, npwx, g2kin, et, wg, &
igk, nbnd
USE wvfct, ONLY : npw, npwx, et, wg, nbnd
USE ener, ONLY : ef, ef_up, ef_dw, vtxc, etxc, ewld, etot, &
ehart, eband, demet
USE gvecw, ONLY : ecutwfc

35
PW/src/pwcom.f90
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@ -7,6 +7,7 @@
!
!--------------------------------------------------------------------------
!
!
MODULE klist
!
! ... The variables for the k-points
@ -14,6 +15,7 @@ MODULE klist
USE kinds, ONLY : DP
USE parameters, ONLY : npk
!
IMPLICIT NONE
SAVE
!
CHARACTER (len=32) :: &
@ -44,9 +46,40 @@ MODULE klist
two_fermi_energies ! if .TRUE.: nelup and neldw set ef_up and ef_dw
! separately
!
CONTAINS
!
SUBROUTINE init_igk ( npwx, ngm, g, gcutw )
!
! ... Initialize indices igk_k and number of plane waves per k-point:
! ... (k_ik+G)_i = k_ik+G_igk, i=1,ngk(ik), igk=igk_k(i,ik)
!
INTEGER, INTENT (IN) :: npwx, ngm
REAL(dp), INTENT(IN) :: gcutw, g(3,ngm)
!
REAL(dp), ALLOCATABLE :: gk (:)
INTEGER :: ik
!
ALLOCATE ( igk_k(npwx,nks), ngk(nks) )
ALLOCATE ( gk(npwx) )
igk_k(:,:) = 0
!
! ... The following loop must NOT be called more than once in a run
! ... or else there will be problems with variable-cell calculations
!
DO ik = 1, nks
CALL gk_sort( xk(1,ik), ngm, g, gcutw, ngk(ik), igk_k(1,ik), gk )
END DO
DEALLOCATE ( gk )
!
END SUBROUTINE init_igk
!
SUBROUTINE deallocate_igk ( )
IF ( ALLOCATED( ngk ) ) DEALLOCATE( ngk )
IF ( ALLOCATED( igk_k ) ) DEALLOCATE( igk_k )
END SUBROUTINE deallocate_igk
END MODULE klist
!
!
MODULE lsda_mod
!
! ... The variables needed for the lsda calculation

9
PW/src/read_file.f90
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@ -16,7 +16,6 @@ SUBROUTINE read_file()
USE buffers, ONLY : open_buffer, close_buffer
USE wvfct, ONLY : nbnd, npwx
USE noncollin_module, ONLY : npol
USE klist, ONLY : nks
USE paw_variables, ONLY : okpaw, ddd_PAW
USE paw_onecenter, ONLY : paw_potential
USE uspp, ONLY : becsum
@ -27,6 +26,9 @@ SUBROUTINE read_file()
USE ldaU, ONLY : lda_plus_u, U_projection
USE pw_restart, ONLY : pw_readfile
USE control_flags, ONLY : io_level
USE klist, ONLY : init_igk
USE gvect, ONLY : ngm, g
USE gvecw, ONLY : gcutw
!
IMPLICIT NONE
INTEGER :: ierr
@ -48,6 +50,11 @@ SUBROUTINE read_file()
io_level = 1
CALL open_buffer ( iunwfc, 'wfc', nwordwfc, io_level, exst )
!
! ... Allocate and compute k+G indices and number of plane waves
! ... FIXME: should be read from file, not re-computed
!
CALL init_igk ( npwx, ngm, g, gcutw )
!
! ... Read orbitals, write them in 'distributed' form to iunwfc
!
CALL pw_readfile( 'wave', ierr )