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quantum-espresso
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There is no reason to write to file the number of planewaves per k-point: 

it is stored in memory anyway


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3705 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-01-22 16:38:47 +00:00
parent d3245f9325
commit 6428be9581
14 changed files with 70 additions and 51 deletions
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8
PW/c_bands.f90
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@ -21,7 +21,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
USE io_files, ONLY : iunigk, nwordatwfc, iunsat, iunwfc, &
nwordwfc, iunefield,iunefieldp,iunefieldm
USE cell_base, ONLY : tpiba2
USE klist, ONLY : nkstot, nks, xk
USE klist, ONLY : nkstot, nks, xk, ngk
USE uspp, ONLY : vkb, nkb
USE gvect, ONLY : g, ecfixed, qcutz, q2sigma, nrxx, &
nr1, nr2, nr3
@ -111,9 +111,11 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
IF ( lsda ) current_spin = isk(ik)
!
! ... Reads the Hamiltonian and the list k+G <-> G of this k point
! ... Reads the list of indices k+G <-> G of this k point
!
IF ( nks > 1 ) READ( iunigk ) npw, igk
IF ( nks > 1 ) READ( iunigk ) igk
!
npw = ngk(ik)
!
! ... do not recalculate k-points if restored from a previous run
!

6
PW/cegterg.f90
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@ -20,7 +20,7 @@ SUBROUTINE cegterg( ndim, ndmx, nvec, nvecx, evc, ethr, &
! ... ( H - e S ) * evc = 0
!
! ... where H is an hermitean operator, e is a real scalar,
! ... S is an uspp matrix, evc is a complex vector
! ... S is an overlap matrix, evc is a complex vector
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
@ -319,7 +319,7 @@ SUBROUTINE cegterg( ndim, ndmx, nvec, nvecx, evc, ethr, &
!
! ... update the reduced hamiltonian
!
CALL start_clock( 'uspp' )
CALL start_clock( 'overlap' )
!
CALL ZGEMM( 'C', 'N', nbase+notcnv, notcnv, kdim, ONE, psi, &
kdmx, hpsi(1,1,nb1), kdmx, ZERO, hc(1,nb1), nvecx )
@ -340,7 +340,7 @@ SUBROUTINE cegterg( ndim, ndmx, nvec, nvecx, evc, ethr, &
!
CALL reduce( 2*nvecx*notcnv, sc(1,nb1) )
!
CALL stop_clock( 'uspp' )
CALL stop_clock( 'overlap' )
!
nbase = nbase + notcnv
!

8
PW/dndepsilon.f90
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@ -19,7 +19,7 @@ SUBROUTINE dndepsilon ( dns,ldim,ipol,jpol )
USE atom, ONLY : nchi, lchi, oc
USE ions_base, ONLY : nat, ityp
USE basis, ONLY : natomwfc
USE klist, ONLY : nks, xk
USE klist, ONLY : nks, xk, ngk
USE ldaU, ONLY : swfcatom, Hubbard_l, &
Hubbard_U, Hubbard_alpha
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
@ -75,12 +75,12 @@ SUBROUTINE dndepsilon ( dns,ldim,ipol,jpol )
!
! we start a loop on k points
!
IF (nks.GT.1) REWIND (iunigk)
IF (nks > 1) REWIND (iunigk)
DO ik = 1, nks
IF (lsda) current_spin = isk(ik)
IF (nks.GT.1) READ (iunigk) npw, igk
IF (nks > 1) READ (iunigk) igk
npw = ngk(ik)
!
! now we need the first derivative of proj with respect to
! epsilon(ipol,jpol)

19
PW/exx.f90
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@ -57,7 +57,7 @@ contains
USE kinds, ONLY : DP
USE constants, ONLY : pi
USE io_files, ONLY : iunigk, nwordwfc, iunwfc
USE klist, ONLY : xk, nks, wk
USE klist, ONLY : xk, nks, wk, ngk
USE wvfct, ONLY : nbnd, npw, npwx, igk, g2kin, wg
USE gvect, ONLY : g
USE cell_base, ONLY : tpiba2, omega
@ -72,7 +72,8 @@ contains
IF ( nks > 1 ) REWIND( iunigk )
do ik=1,nks
IF ( nks > 1 ) READ( iunigk ) npw, igk
IF ( nks > 1 ) READ( iunigk ) igk
npw=ngk(ik)
DO ig = 1, npw
!
g2kin(ig) = ( xk(1,ik) + g(1,igk(ig)) )**2 + &
@ -370,7 +371,7 @@ contains
USE gsmooth, ONLY : nls, nlsm, nr1s, nr2s, nr3s, &
nrx1s, nrx2s, nrx3s, nrxxs, doublegrid
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg, et, gamma_only
USE klist, ONLY : wk
USE klist, ONLY : wk, ngk
USE symme, ONLY : nsym, s, ftau
use mp_global, ONLY : nproc_pool, me_pool
@ -440,8 +441,9 @@ contains
end do
DO ik = 1, nks
npw = ngk (ik)
IF ( nks > 1 ) THEN
READ( iunigk ) npw, igk
READ( iunigk ) igk
CALL davcio (tempevc, nwordwfc, iunwfc, ik, -1)
ELSE
tempevc(1:npwx,1:nbnd) = evc(1:npwx,1:nbnd)
@ -702,6 +704,7 @@ contains
USE gvect, ONLY : gstart
USE wavefunctions_module, ONLY : evc
USE lsda_mod, ONLY : lsda, current_spin, isk
USE klist, ONLY : ngk
implicit none
REAL (DP) :: exxenergy, energy
@ -716,8 +719,9 @@ contains
do ik=1,nks
current_k = ik
IF ( lsda ) current_spin = isk(ik)
npw = ngk (ik)
IF ( nks > 1 ) THEN
READ( iunigk ) npw, igk
READ( iunigk ) igk
call davcio (psi, nwordwfc, iunwfc, ik, -1)
ELSE
psi(1:npwx,1:nbnd) = evc(1:npwx,1:nbnd)
@ -760,7 +764,7 @@ contains
nrx1s, nrx2s, nrx3s, nrxxs, doublegrid
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg, current_k, gamma_only
USE wavefunctions_module, ONLY : evc
USE klist, ONLY : xk
USE klist, ONLY : xk, ngk
USE lsda_mod, ONLY : lsda, current_spin, isk
USE gvect, ONLY : g, nl
@ -789,8 +793,9 @@ contains
do ikk=1,nks
current_k = ikk
IF ( lsda ) current_spin = isk(ikk)
npw = ngk (ikk)
IF ( nks > 1 ) THEN
READ( iunigk ) npw, igk
READ( iunigk ) igk
call davcio (evc, nwordwfc, iunwfc, ikk, -1)
END IF

6
PW/force_hub.f90
View File

@ -31,7 +31,7 @@ SUBROUTINE force_hub(forceh)
USE becmod, ONLY : becp
USE uspp, ONLY : nkb, vkb
USE wavefunctions_module, ONLY : evc
USE klist, ONLY : nks, xk
USE klist, ONLY : nks, xk, ngk
USE io_files, ONLY : iunigk, nwordwfc, iunwfc, &
iunat, iunsat, nwordatwfc
USE atom, ONLY : nchi, lchi, oc
@ -99,8 +99,8 @@ SUBROUTINE force_hub(forceh)
!
! now we need the first derivative of proj with respect to tau(alpha,ipol)
!
IF (nks.GT.1) READ (iunigk) npw, igk
npw = ngk (ik)
IF (nks > 1) READ (iunigk) igk
CALL davcio(evc,nwordwfc,iunwfc,ik,-1)
CALL davcio(swfcatom,nwordatwfc,iunsat,ik,-1)

8
PW/force_us.f90
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@ -18,7 +18,7 @@ SUBROUTINE force_us( forcenl )
USE wvfct, ONLY : gamma_only
USE cell_base, ONLY : at, bg, tpiba
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE klist, ONLY : nks, xk
USE klist, ONLY : nks, xk, ngk
USE gvect, ONLY : g
USE uspp, ONLY : nkb, vkb, qq, deeq, qq_so, deeq_nc
USE uspp_param, ONLY : nh, tvanp, newpseudo
@ -81,8 +81,9 @@ SUBROUTINE force_us( forcenl )
DO ik = 1, nks
IF ( lsda ) current_spin = isk(ik)
!
npw = ngk (ik)
IF ( nks > 1 ) THEN
READ( iunigk ) npw, igk
READ( iunigk ) igk
CALL davcio( evc, nwordwfc, iunwfc, ik, -1 )
IF ( nkb > 0 ) &
CALL init_us_2( npw, igk, xk(1,ik), vkb )
@ -220,8 +221,9 @@ SUBROUTINE force_us( forcenl )
DO ik = 1, nks
IF ( lsda ) current_spin = isk(ik)
!
npw = ngk(ik)
IF ( nks > 1 ) THEN
READ( iunigk ) npw, igk
READ( iunigk ) igk
CALL davcio( evc, nwordwfc, iunwfc, ik, -1 )
IF ( nkb > 0 ) &
CALL init_us_2( npw, igk, xk(1,ik), vkb )

2
PW/hinit0.f90
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@ -47,7 +47,7 @@ SUBROUTINE hinit0()
!
! ... if there is only one k-point npw and igk stay in memory
!
IF ( nks > 1 ) WRITE( iunigk ) npw, igk
IF ( nks > 1 ) WRITE( iunigk ) igk
!
END DO
!

10
PW/new_ns.f90
View File

@ -21,7 +21,7 @@ SUBROUTINE new_ns()
USE atom, ONLY : lchi, nchi, oc
USE ions_base, ONLY : nat, ityp
USE basis, ONLY : natomwfc
USE klist, ONLY : nks
USE klist, ONLY : nks, ngk
USE ldaU, ONLY : ns, nsnew, Hubbard_lmax, Hubbard_l, &
Hubbard_U, Hubbard_alpha, swfcatom, &
eth, d1, d2, d3
@ -82,9 +82,11 @@ SUBROUTINE new_ns()
DO ik = 1, nks
IF (lsda) current_spin = isk(ik)
IF (nks.GT.1) READ (iunigk) npw, igk
IF (nks.GT.1) CALL davcio (evc, nwordwfc, iunwfc, ik, - 1)
npw = ngk (ik)
IF (nks > 1) THEN
READ (iunigk) igk
CALL davcio (evc, nwordwfc, iunwfc, ik, - 1)
END IF
CALL davcio (swfcatom, nwordatwfc, iunsat, ik, - 1)
!
! make the projection

5
PW/orthoatwfc.f90
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@ -21,7 +21,7 @@ SUBROUTINE orthoatwfc
USE io_files, ONLY : iunat, iunsat, nwordatwfc, iunigk
USE ions_base, ONLY : nat
USE basis, ONLY : natomwfc
USE klist, ONLY : nks, xk
USE klist, ONLY : nks, xk, ngk
USE ldaU, ONLY : swfcatom, U_projection
USE wvfct, ONLY : npwx, npw, igk, gamma_only
USE uspp, ONLY : nkb, vkb
@ -91,7 +91,8 @@ SUBROUTINE orthoatwfc
DO ik = 1, nks
IF (nks > 1) READ (iunigk) npw, igk
npw = ngk (ik)
IF (nks > 1) READ (iunigk) igk
overlap(:,:) = (0.d0,0.d0)
work(:,:) = (0.d0,0.d0)

3
PW/pw_restart.f90
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@ -221,7 +221,8 @@ MODULE pw_restart
!
DO ik = 1, nks
!
IF ( nks > 1 ) READ( iunigk ) npw, igk
npw = ngk (ik)
IF ( nks > 1 ) READ( iunigk ) igk
!
CALL gk_l2gmap( ngm, ig_l2g(1), npw, igk(1), igk_l2g(1,ik) )
!

25
PW/stres_knl.f90
View File

@ -15,7 +15,7 @@ subroutine stres_knl (sigmanlc, sigmakin)
USE constants, ONLY: pi, e2
USE cell_base, ONLY: omega, alat, at, bg, tpiba
USE gvect, ONLY: qcutz, ecfixed, q2sigma, g
USE klist, ONLY: nks, xk
USE klist, ONLY: nks, xk, ngk
USE io_files, ONLY: iunwfc, nwordwfc, iunigk
USE symme, ONLY: s, nsym
USE wvfct, ONLY: npw, npwx, nbnd, gamma_only, igk, wg
@ -25,7 +25,7 @@ subroutine stres_knl (sigmanlc, sigmakin)
real(DP) :: sigmanlc (3, 3), sigmakin (3, 3)
real(DP), allocatable :: gk (:,:), kfac (:)
real(DP) :: twobysqrtpi, gk2, arg
integer :: kpoint, l, m, i, ibnd, is
integer :: ik, l, m, i, ibnd, is
allocate (gk( 3, npwx))
allocate (kfac( npwx))
@ -37,15 +37,16 @@ subroutine stres_knl (sigmanlc, sigmakin)
kfac(:) = 1.d0
if (nks.gt.1) rewind (iunigk)
do kpoint = 1, nks
if (nks.gt.1) then
read (iunigk) npw, igk
call davcio (evc, nwordwfc, iunwfc, kpoint, - 1)
do ik = 1, nks
npw = ngk(ik)
if (nks > 1) then
read (iunigk) igk
call davcio (evc, nwordwfc, iunwfc, ik, - 1)
endif
do i = 1, npw
gk (1, i) = (xk (1, kpoint) + g (1, igk (i) ) ) * tpiba
gk (2, i) = (xk (2, kpoint) + g (2, igk (i) ) ) * tpiba
gk (3, i) = (xk (3, kpoint) + g (3, igk (i) ) ) * tpiba
gk (1, i) = (xk (1, ik) + g (1, igk (i) ) ) * tpiba
gk (2, i) = (xk (2, ik) + g (2, igk (i) ) ) * tpiba
gk (3, i) = (xk (3, ik) + g (3, igk (i) ) ) * tpiba
if (qcutz.gt.0.d0) then
gk2 = gk (1, i) **2 + gk (2, i) **2 + gk (3, i) **2
arg = ( (gk2 - ecfixed) / q2sigma) **2
@ -60,12 +61,12 @@ subroutine stres_knl (sigmanlc, sigmakin)
do ibnd = 1, nbnd
do i = 1, npw
if (noncolin) then
sigmakin (l, m) = sigmakin (l, m) + wg (ibnd, kpoint) * &
sigmakin (l, m) = sigmakin (l, m) + wg (ibnd, ik) * &
gk (l, i) * gk (m, i) * kfac (i) * &
( DBLE (CONJG(evc(i ,ibnd))*evc(i ,ibnd)) + &
DBLE (CONJG(evc(i+npwx,ibnd))*evc(i+npwx,ibnd)))
else
sigmakin (l, m) = sigmakin (l, m) + wg (ibnd, kpoint) * &
sigmakin (l, m) = sigmakin (l, m) + wg (ibnd, ik) * &
gk (l, i) * gk (m, i) * kfac (i) * &
DBLE (CONJG(evc (i, ibnd) ) * evc (i, ibnd) )
end if
@ -77,7 +78,7 @@ subroutine stres_knl (sigmanlc, sigmakin)
!
! contribution from the nonlocal part
!
call stres_us (kpoint, gk, sigmanlc)
call stres_us (ik, gk, sigmanlc)
enddo
!

8
PW/sum_band.f90
View File

@ -27,7 +27,7 @@ SUBROUTINE sum_band()
nrx1s, nrx2s, nrx3s, nrxxs, doublegrid
USE klist, ONLY : lgauss, degauss, ngauss, nks, &
nkstot, wk, xk, nelec, nelup, neldw, &
two_fermi_energies
two_fermi_energies, ngk
USE ktetra, ONLY : ltetra, ntetra, tetra
USE ldaU, ONLY : lda_plus_U
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
@ -297,10 +297,11 @@ SUBROUTINE sum_band()
k_loop: DO ik = 1, nks
!
IF ( lsda ) current_spin = isk(ik)
npw = ngk(ik)
!
IF ( nks > 1 ) THEN
!
READ( iunigk ) npw, igk
READ( iunigk ) igk
CALL davcio( evc, nwordwfc, iunwfc, ik, -1 )
!
END IF
@ -481,10 +482,11 @@ SUBROUTINE sum_band()
k_loop: DO ik = 1, nks
!
IF ( lsda ) current_spin = isk(ik)
npw = ngk (ik)
!
IF ( nks > 1 ) THEN
!
READ( iunigk ) npw, igk
READ( iunigk ) igk
CALL davcio( evc, nwordwfc, iunwfc, ik, -1 )
!
END IF

8
PW/update_pot.f90
View File

@ -411,7 +411,7 @@ SUBROUTINE extrapolate_wfcs( wfc_extr )
!
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE klist, ONLY : nks
USE klist, ONLY : nks, ngk
USE control_flags, ONLY : isolve, alpha0, beta0, wfc_order
USE wvfct, ONLY : nbnd, npw, npwx, igk
USE io_files, ONLY : nwordwfc, iunigk, iunwfc, iunoldwfc, &
@ -479,7 +479,8 @@ SUBROUTINE extrapolate_wfcs( wfc_extr )
!
DO ik = 1, nks
!
IF ( nks > 1 ) READ( iunigk ) npw, igk
npw = ngk (ik)
IF ( nks > 1 ) READ( iunigk ) igk
!
CALL davcio( evcold, nwordwfc, iunoldwfc, ik, - 1 )
CALL davcio( evc, nwordwfc, iunwfc, ik, - 1 )
@ -588,7 +589,8 @@ SUBROUTINE extrapolate_wfcs( wfc_extr )
!
DO ik = 1, nks
!
IF ( nks > 1 ) READ( iunigk ) npw, igk
npw = ngk (ik)
IF ( nks > 1 ) READ( iunigk ) igk
!
CALL davcio( evcold, nwordwfc, iunoldwfc, ik, - 1 )
CALL davcio( evc, nwordwfc, iunwfc, ik, - 1 )

5
PW/wfcinit.f90
View File

@ -103,7 +103,7 @@ SUBROUTINE init_wfc ( ik )
USE cell_base, ONLY : tpiba2
USE basis, ONLY : natomwfc, startingwfc
USE gvect, ONLY : g, ecfixed, qcutz, q2sigma
USE klist, ONLY : xk, nks
USE klist, ONLY : xk, nks, ngk
USE lsda_mod, ONLY : lsda, current_spin, isk
USE wvfct, ONLY : nbnd, npw, npwx, igk, g2kin, et,&
wg, current_k
@ -147,7 +147,8 @@ SUBROUTINE init_wfc ( ik )
!
IF ( lsda ) current_spin = isk(ik)
!
IF ( nks > 1 ) READ( iunigk ) npw, igk
npw = ngk (ik)
IF ( nks > 1 ) READ( iunigk ) igk
!
! ... here we compute the kinetic energy
!