scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

References to brilz replaced everywhere by cell_base. 

There are still references to pwcom: please do not use pwcom in new code !!!
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@760 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2004-04-02 10:30:15 +00:00
parent d729a0c79c
commit 764ce7f663
72 changed files with 82 additions and 101 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
PH/addcore.f90
View File

@ -15,7 +15,7 @@ subroutine addcore (mode, drhoc)
USE kinds, only : DP
use basis, only: nat, ityp
use brilz, only: tpiba
use cell_base, only: tpiba
use gvect, only: ngm, nrxx, nrx1, nrx2, nrx3, nr1, nr2, nr3, nl, &
ig1, ig2, ig3, eigts1, eigts2, eigts3, g
use modes, only: u

2
PP/bands.f90
View File

@ -76,7 +76,7 @@ subroutine punch_band (filband)
#endif
use atom
use basis
use brilz
use cell_base
use constants, only: rytoev
use gvect
use lsda_mod, only: nspin

2
PP/chdens.f90
View File

@ -17,7 +17,7 @@ program chdens
#include "machine.h"
USE io_global, ONLY : stdout
use constants, only: pi, fpi
use brilz
use cell_base
use basis
use char
use lsda_mod, only: nspin

2
PP/efg.f90
View File

@ -133,7 +133,7 @@ subroutine do_efg(Q)
use scf, only: rho !rho
use gvect, only: nr1,nr2,nr3,nrx1,nrx2,nrx3,nrxx,&
g,gg,nl,gstart,ngm !gvectors and parameters for the FFT
use brilz , only: at,bg !parameters of the cell
use cell_base , only: at,bg !parameters of the cell
use basis , only : nat, atm, tau, ityp !coordinates of the atoms
use symme , only: nsym, s, irt
use pseud, only : zv !valence charge

2
PP/projwfc.f90
View File

@ -96,7 +96,7 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
USE io_global, ONLY : stdout
use atom
use basis
use brilz
use cell_base
use constants, only: rytoev
use gvect
use klist

2
PP/pw2casino.f90
View File

@ -60,7 +60,7 @@ subroutine compute_casino
use kinds, ONLY: DP
use atom, only: zmesh
use basis, only: nat, ntyp, ityp, tau
use brilz, only: omega, alat, tpiba2, at, bg
use cell_base, only: omega, alat, tpiba2, at, bg
use char, only: title
use constants, only: tpi
use ener, only: ewld, ehart, etxc, vtxc, etot, etxcc

2
PW/add_efield.f90
View File

@ -39,7 +39,7 @@
USE constants, ONLY: fpi
USE pseud, ONLY : zv
USE basis, ONLY : nat, ityp
USE brilz, ONLY : alat, bg, omega
USE cell_base, ONLY : alat, bg, omega
USE extfield, ONLY: tefield, dipfield, edir, eamp, emaxpos, eopreg, &
etotefield, forcefield
USE force_mod, ONLY: lforce

2
PW/addusforce.f90
View File

@ -17,7 +17,7 @@ subroutine addusforce (forcenl)
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY : nat, ntyp, ityp
USE brilz, ONLY: omega, tpiba
USE cell_base, ONLY: omega, tpiba
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
USE lsda_mod, ONLY: nspin

2
PW/addusstress.f90
View File

@ -15,7 +15,7 @@ subroutine addusstres (sigmanlc)
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY : nat, ntyp, ityp
USE brilz, ONLY: omega, tpiba
USE cell_base, ONLY: omega, tpiba
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
USE lsda_mod, ONLY: nspin

2
PW/allocate_nlpot.f90
View File

@ -26,7 +26,7 @@ subroutine allocate_nlpot
USE parameters, ONLY: nbrx, nchix
USE pseud, ONLY: lmax, lloc
USE basis, ONLY: ntyp, nat, ityp
USE brilz, ONLY: tpiba2
USE cell_base, ONLY: tpiba2
USE cellmd,ONLY: cell_factor
USE gvect, ONLY: ngm, gcutm, ecutwfc, g
USE klist, ONLY: xk, wk, ngk, nks, nkstot, xqq

2
PW/atomic_rho.f90
View File

@ -27,7 +27,7 @@ subroutine atomic_rho (rhoa, nspina)
USE io_global, ONLY : stdout
USE atom, ONLY: r, rab, msh, rho_at
USE basis, ONLY: ntyp
USE brilz, ONLY: tpiba, omega
USE cell_base, ONLY: tpiba, omega
USE gvect, ONLY: ngm, ngl, nrxx, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
gstart, nl, nlm, gl, igtongl
USE lsda_mod, ONLY: starting_magnetization

2
PW/atomic_wfc.f90
View File

@ -19,7 +19,7 @@ subroutine atomic_wfc (ik, wfcatom)
USE parameters, ONLY: ndm, nchix
USE atom, ONLY: nchi, lchi, chi, oc, r, rab, msh
USE constants, ONLY: tpi, fpi
USE brilz, ONLY: omega, tpiba
USE cell_base, ONLY: omega, tpiba
USE basis, ONLY: nat, ntyp, natomwfc, ityp, tau
USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE klist, ONLY: xk

2
PW/bfgs.f90
View File

@ -16,7 +16,7 @@ SUBROUTINE bfgs()
! ... this version saves data at each iteration
!
USE kinds, ONLY : DP
USE brilz, ONLY : alat
USE cell_base, ONLY : alat
USE basis, ONLY : nat, tau
USE force_mod, ONLY : force
USE control_flags, ONLY : conv_ions, upscale, imix, tr2, ethr, istep

2
PW/bp_c_phase.f90
View File

@ -153,7 +153,7 @@ SUBROUTINE c_phase
USE io_global, ONLY : stdout
USE io_files, ONLY: iunwfc, nwordwfc
USE basis, ONLY: nat, ntyp, ityp, tau, atm
USE brilz, ONLY: at, alat, tpiba, omega, tpiba2
USE cell_base, ONLY: at, alat, tpiba, omega, tpiba2
USE pseud, ONLY: zv
USE constants, ONLY: pi, tpi
USE gvect, ONLY: ngm, nr1, nr2, nr3, nrx1, nrx2, nrx3, ecutwfc, &

2
PW/bp_calc_btq.f90
View File

@ -8,7 +8,7 @@
!
use atom, only: r, rab, dx
use basis, only: ntyp
use brilz, only: omega
use cell_base, only: omega
USE parameters, only: ndm, nbrx
USE kinds, only: DP
use constants, only: fpi

2
PW/c_bands.f90
View File

@ -24,7 +24,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
USE io_global, ONLY : stdout
USE wvfct, ONLY : gamma_only
USE io_files, ONLY : iunigk, nwordatwfc, iunat, iunwfc, nwordwfc
USE brilz, ONLY : tpiba2
USE cell_base, ONLY : tpiba2
USE klist, ONLY : nkstot, nks, xk
USE us, ONLY : okvan, vkb, nkb
USE gvect, ONLY : g, gstart, ecfixed, qcutz, q2sigma, nrxx, &

2
PW/compute_dip.f90
View File

@ -16,7 +16,7 @@ subroutine compute_dip(dip, dipion, z0)
USE kinds, ONLY: DP
USE constants, ONLY: fpi
USE basis, ONLY : nat, ityp, tau
USE brilz, ONLY : alat, at, bg, omega
USE cell_base, ONLY : alat, at, bg, omega
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx
USE lsda_mod, ONLY: nspin
USE scf, ONLY: rho

2
PW/compute_scf.f90
View File

@ -18,7 +18,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
USE constants, ONLY : e2
USE control_flags, ONLY : conv_elec, istep, history, alpha0, beta0, ethr
USE check_stop, ONLY : check_stop_now
USE brilz, ONLY : alat
USE cell_base, ONLY : alat
USE basis, ONLY : tau, ityp, nat, &
startingwfc_ => startingwfc, &
startingpot_ => startingpot

8
PW/constraints_module.f90
View File

@ -72,7 +72,7 @@ MODULE constraints_module
! ... Dario Alfe 1997 and Carlo Sbraccia 2004
!
USE constants, ONLY : eps32
USE brilz, ONLY : alat
USE cell_base, ONLY : alat
USE basis, ONLY : nat, tau
!
IMPLICIT NONE
@ -145,7 +145,7 @@ MODULE constraints_module
!
USE io_global, ONLY : stdout
USE constants, ONLY : eps16
USE brilz, ONLY : alat
USE cell_base, ONLY : alat
USE basis, ONLY : nat, ityp, tau, atm
!
IMPLICIT NONE
@ -246,7 +246,7 @@ MODULE constraints_module
USE io_global, ONLY : stdout
USE constants, ONLY : eps16, eps32
USE basis, ONLY : nat
USE brilz, ONLY : at, bg
USE cell_base, ONLY : at, bg
USE force_mod, ONLY : force
USE symme, ONLY : s, nsym, irt
!
@ -338,7 +338,7 @@ MODULE constraints_module
! ... square modulus.
!
USE constants, ONLY : eps32
USE brilz, ONLY : alat
USE cell_base, ONLY : alat
USE basis, ONLY : nat, tau
!
IMPLICIT NONE

2
PW/d_matrix.f90
View File

@ -11,7 +11,7 @@ subroutine d_matrix (dy1, dy2, dy3)
!
#include "machine.h"
USE kinds, only: DP
USE brilz, ONLY : at, bg
USE cell_base, ONLY : at, bg
USE symme, ONLY: nsym, s
implicit none
real(kind=DP) :: dy1 (3, 3, 48), dy2 (5, 5, 48), dy3 (7, 7, 48)

2
PW/data_structure.f90
View File

@ -16,7 +16,7 @@ subroutine data_structure( lgamma )
USE io_global, ONLY : stdout
USE sticks, ONLY: dfftp, dffts
USE kinds, ONLY: DP
USE brilz, ONLY: bg, tpiba
USE cell_base, ONLY: bg, tpiba
USE klist, ONLY: xk, nks
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
ngm, ngm_l, ngm_g, gcutm, ecutwfc

2
PW/dprojdepsilon.f90
View File

@ -18,7 +18,7 @@ subroutine dprojdepsilon ( ik,dproj,wfcatom,spsi,ipol,jpol )
USE kinds, ONLY: DP
USE atom, ONLY: nchi, lchi, oc
USE basis, ONLY: nat, natomwfc, ntyp, ityp
USE brilz, ONLY: tpiba
USE cell_base, ONLY: tpiba
USE gvect, ONLY: g
USE klist, ONLY: nks, xk
USE ldaU, ONLY: swfcatom, Hubbard_l, Hubbard_U, Hubbard_alpha

2
PW/dprojdtau.f90
View File

@ -18,7 +18,7 @@ subroutine dprojdtau(dproj,wfcatom,spsi,alpha,ipol,offset)
USE kinds, ONLY: DP
USE atom, ONLY: nchi, lchi, oc
USE basis, ONLY: nat, natomwfc, ntyp, ityp
USE brilz, ONLY: tpiba
USE cell_base, ONLY: tpiba
USE gvect, ONLY: g
USE klist, ONLY: nks, xk
USE ldaU, ONLY: swfcatom, Hubbard_l, Hubbard_U, Hubbard_alpha

2
PW/dynamics.f90
View File

@ -37,7 +37,7 @@ SUBROUTINE dynamics()
USE kinds, ONLY : DP
USE constants, ONLY : amconv, eps8
USE basis, ONLY : nat, ntyp, tau, ityp, atm
USE brilz, ONLY : alat
USE cell_base, ONLY : alat
USE dynam, ONLY : amass, temperature, dt, delta_t, nraise
USE ener, ONLY : etot
USE force_mod, ONLY : force

2
PW/electrons.f90
View File

@ -24,7 +24,7 @@ SUBROUTINE electrons()
USE kinds, ONLY : DP
USE parameters, ONLY : npk
USE io_global, ONLY : stdout
USE brilz, ONLY : at, bg, alat, omega, tpiba2
USE cell_base, ONLY : at, bg, alat, omega, tpiba2
USE basis, ONLY : nat, ntyp, ityp, tau, startingpot
USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, &
nrx3, nrxx, nl, g, gg, ecutwfc, gcutm

2
PW/ewald_dipole.f90
View File

@ -19,7 +19,7 @@ subroutine ewald_dipole (tens,dipole)
USE kinds , only : dp
use gvect , only : gcutm, gstart, ngm, g, gg
use constants , only: tpi, e2, fpi, pi
use brilz , only: tpiba2, omega, alat, at, bg
use cell_base , only: tpiba2, omega, alat, at, bg
use basis , only : ntyp, nat, tau, ityp
use vlocal , only: strf
implicit none

2
PW/force_cc.f90
View File

@ -15,7 +15,7 @@ subroutine force_cc (forcecc)
USE constants, ONLY: tpi
USE atom, ONLY: rho_atc, numeric, mesh, r, rab
USE basis, ONLY: nat, ntyp, ityp, tau
USE brilz, ONLY: alat, omega, tpiba, tpiba2
USE cell_base, ONLY: alat, omega, tpiba, tpiba2
USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, g, gg, ngl, gl, igtongl
USE ener, ONLY: etxc, vtxc

2
PW/force_corr.f90
View File

@ -23,7 +23,7 @@ subroutine force_corr (forcescc)
USE constants, ONLY: tpi
USE atom, ONLY: rho_at, msh, r, rab
USE basis, ONLY: nat, ntyp, ityp, tau
USE brilz, ONLY: tpiba
USE cell_base, ONLY: tpiba
USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, g, ngl, gl, igtongl
USE lsda_mod, ONLY: nspin

2
PW/force_hub.f90
View File

@ -18,7 +18,7 @@ subroutine force_hub(forceh)
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY: nat, ityp
USE brilz, ONLY: at, bg
USE cell_base, ONLY: at, bg
USE ldaU, ONLY: hubbard_lmax, hubbard_l, hubbard_u, hubbard_alpha, ns
USE lsda_mod, ONLY: nspin
USE symme, ONLY: s, nsym, irt

2
PW/force_us.f90
View File

@ -16,7 +16,7 @@ SUBROUTINE force_us( forcenl )
!
USE kinds, ONLY : DP
USE wvfct, ONLY : gamma_only
USE brilz, ONLY : at, bg, tpiba
USE cell_base, ONLY : at, bg, tpiba
USE basis, ONLY : nat, ntyp, ityp
USE klist, ONLY : nks, xk
USE gvect, ONLY : g

2
PW/forces.f90
View File

@ -23,7 +23,7 @@ SUBROUTINE forces
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE brilz, ONLY : at, bg, alat, omega
USE cell_base, ONLY : at, bg, alat, omega
USE basis, ONLY : nat, ntyp, ityp, tau
USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
ngl, nl, igtongl, g, gg, gcutm

2
PW/gen_at_dj.f90
View File

@ -20,7 +20,7 @@ subroutine gen_at_dj ( kpoint, natw, lmax_wfc, dwfcat )
USE constants, ONLY: tpi, fpi
USE atom, ONLY: msh, r, rab, lchi, nchi, oc, chi
USE basis, ONLY: nat, ntyp, tau, ityp
USE brilz, ONLY: omega, at, bg, tpiba
USE cell_base, ONLY: omega, at, bg, tpiba
USE klist, ONLY: xk
USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE wvfct, ONLY: npw, npwx, igk

2
PW/gen_at_dy.f90
View File

@ -20,7 +20,7 @@ subroutine gen_at_dy ( ik, natw, lmax_wfc, u, dwfcat )
USE constants, ONLY: tpi, fpi
USE atom, ONLY: msh, r, rab, lchi, nchi, oc, chi
USE basis, ONLY: nat, ntyp, tau, ityp
USE brilz, ONLY: omega, at, bg, tpiba
USE cell_base, ONLY: omega, at, bg, tpiba
USE klist, ONLY: xk
USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE wvfct, ONLY: npw, npwx, igk

2
PW/gen_us_dj.f90
View File

@ -17,7 +17,7 @@ subroutine gen_us_dj (ik, dvkb)
USE parameters, ONLY: ndm, nbrx
USE constants, ONLY: tpi
USE basis, ONLY: nat, ntyp, tau, ityp
USE brilz, ONLY: tpiba
USE cell_base, ONLY: tpiba
USE klist, ONLY: xk
USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE wvfct, ONLY: npw, npwx, igk

2
PW/gen_us_dy.f90
View File

@ -18,7 +18,7 @@ subroutine gen_us_dy (ik, u, dvkb)
USE io_global, ONLY : stdout
USE constants, ONLY: tpi
USE basis, ONLY: nat, ntyp, tau, ityp
USE brilz, ONLY: tpiba
USE cell_base, ONLY: tpiba
USE klist, ONLY: xk
USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE wvfct, ONLY: npw, npwx, igk

2
PW/ggen.f90
View File

@ -16,7 +16,7 @@ subroutine ggen
!
#include "machine.h"
USE kinds, only: DP
use brilz
use cell_base
use gvect
use gsmooth
use wvfct, only : gamma_only

2
PW/hinit0.f90
View File

@ -14,7 +14,7 @@ subroutine hinit0
USE parameters, ONLY: ndm, lmaxx
USE atom, ONLY: numeric, mesh, r, vnl
USE basis, ONLY: nat, ntyp, ityp, tau, startingconfig
USE brilz, ONLY: at, bg, omega, tpiba2
USE cell_base, ONLY: at, bg, omega, tpiba2
USE cellmd, ONLY: omega_old, at_old, lmovecell
USE klist, ONLY: nks, xk
USE gvect, ONLY: nr1, nr2, nr3, ngm, ecutwfc, ig_l2g, &

2
PW/hinit1.f90
View File

@ -12,7 +12,7 @@ subroutine hinit1
! Atomic configuration dependent hamiltonian initialization
!
USE basis, ONLY: nat, ntyp, ityp, tau, startingconfig
USE brilz, ONLY: at, bg, omega, tpiba2
USE cell_base, ONLY: at, bg, omega, tpiba2
USE cellmd, ONLY: lmovecell
USE gvect, ONLY: nr1, nr2, nr3, nrxx, ngm, g, eigts1, eigts2, eigts3
USE gsmooth, ONLY: doublegrid

2
PW/init_at_1.f90
View File

@ -19,7 +19,7 @@ subroutine init_at_1
USE kinds, ONLY: dp
USE atom, ONLY: nchi, lchi, chi, oc, r, rab, msh
USE constants, ONLY: fpi
USE brilz, ONLY: omega
USE cell_base, ONLY: omega
USE basis, ONLY: ntyp
USE us, ONLY: tab_at, nqx, dq, newpseudo
implicit none

2
PW/init_paw_1.f90
View File

@ -16,7 +16,7 @@ subroutine init_paw_1
#include "machine.h"
USE kinds , only: dp
use parameters , only : lqmax , nbrx, lmaxx, ndm
use brilz , only : omega
use cell_base , only : omega
use basis , only : ntyp, nat, ityp
use constants , only : fpi
use us , only : nqx, mx , nlx, ap, lpx, lpl, dq

2
PW/init_paw_2.f90
View File

@ -17,7 +17,7 @@ subroutine init_paw_2 (npw_, igk_, q_, vkb_)
use kinds , only : dp
use constants , only :tpi
use wvfct , only : npwx
use brilz , only : tpiba
use cell_base , only : tpiba
use basis , only : ntyp, nat, ityp, tau
use gvect , only : eigts1, eigts2, eigts3, g, ig1, ig2, ig3
use us, only : dq

2
PW/init_us_1.f90
View File

@ -32,7 +32,7 @@ subroutine init_us_1
USE constants, ONLY: fpi
USE atom, ONLY: r, rab, vnl, chi, msh
USE basis, ONLY: ntyp
USE brilz, ONLY: omega, tpiba
USE cell_base, ONLY: omega, tpiba
USE gvect, ONLY: g, gg
USE pseud, ONLY: lloc, lmax
USE us, ONLY: lqx, dion, betar, qfunc, qfcoef, rinner, nh, nbeta, &

2
PW/init_us_2.f90
View File

@ -16,7 +16,7 @@ subroutine init_us_2 (npw_, igk_, q_, vkb_)
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY: nat, tau, ntyp, ityp
USE brilz, ONLY: tpiba
USE cell_base, ONLY: tpiba
USE constants, ONLY: tpi
USE gvect, ONLY: eigts1, eigts2, eigts3, ig1, ig2, ig3, g
USE wvfct, ONLY: npw, npwx, igk

2
PW/init_vloc.f90
View File

@ -16,7 +16,7 @@ subroutine init_vloc
#include"machine.h"
USE atom, ONLY: numeric, msh, mesh, r, rab, vnl
USE basis, ONLY: ntyp
USE brilz, ONLY: omega, tpiba2
USE cell_base, ONLY: omega, tpiba2
USE vlocal, ONLY: vloc
USE gvect, ONLY: ngl, gl
USE pseud, ONLY: lloc, lmax, cc, nlc, nnl, alpc, alps, aps, zp

2
PW/memory.f90
View File

@ -45,7 +45,7 @@ subroutine setup2()
!-----------------------------------------------------------------------
USE kinds, only: DP
USE basis, ONLY: nat, ntyp, ityp
USE brilz, ONLY: omega
USE cell_base, ONLY: omega
USE cellmd, ONLY: cell_factor
USE constants, ONLY :tpi, fpi
USE gvect, ONLY: ecutwfc, gcutm, ngl, ngm

8
PW/mix_rho.f90
View File

@ -529,7 +529,7 @@ FUNCTION rho_dot_product( rho1, rho2 )
!
USE kinds, ONLY : DP
USE constants, ONLY : e2, tpi, fpi
USE brilz, ONLY : omega, tpiba2
USE cell_base, ONLY : omega, tpiba2
USE gvect, ONLY : gstart, gg
USE lsda_mod, ONLY : nspin
USE control_flags, ONLY : ngm0
@ -690,7 +690,7 @@ FUNCTION fn_dehar( drho )
!
USE kinds, ONLY : DP
USE constants, ONLY : e2, fpi
USE brilz, ONLY : omega, tpiba2
USE cell_base, ONLY : omega, tpiba2
USE gvect, ONLY : gstart, gg
USE lsda_mod, ONLY : nspin
USE control_flags, ONLY : ngm0
@ -766,7 +766,7 @@ SUBROUTINE approx_screening( drho )
!
USE kinds, ONLY : DP
USE constants, ONLY : e2, pi, fpi
USE brilz, ONLY : omega, tpiba2
USE cell_base, ONLY : omega, tpiba2
USE gvect, ONLY : gstart, gg
USE klist, ONLY : nelec
USE lsda_mod, ONLY : nspin
@ -825,7 +825,7 @@ END SUBROUTINE approx_screening
!
USE kinds, ONLY : DP
USE constants, ONLY : e2, pi, tpi, fpi, eps8
USE brilz, ONLY : omega, tpiba2
USE cell_base, ONLY : omega, tpiba2
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
nl, nlm, gg
USE klist, ONLY : nelec

2
PW/move_ions.f90
View File

@ -37,7 +37,7 @@ SUBROUTINE move_ions()
USE io_files, ONLY : tmp_dir, prefix, iunupdate
USE bfgs_module, ONLY : lbfgs_ndim, new_bfgs => bfgs, lin_bfgs
USE kinds, ONLY : DP
USE brilz, ONLY : alat, at, bg
USE cell_base, ONLY : alat, at, bg
USE basis, ONLY : nat, ityp, tau, atm
USE gvect, ONLY : nr1, nr2, nr3
USE klist, ONLY : nelec

2
PW/newd.f90
View File

@ -17,7 +17,7 @@ subroutine newd
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY: nat, ntyp, ityp
USE brilz, ONLY: omega
USE cell_base, ONLY: omega
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, g, gg, ngm, &
gstart, ig1, ig2, ig3, eigts1, eigts2, eigts3, nl
USE lsda_mod, ONLY: nspin

2
PW/output_tau.f90
View File

@ -12,7 +12,7 @@ subroutine output_tau (plot_lattice)
USE io_global, ONLY : stdout
USE kinds, only: DP
use constants, only: bohr_radius_angs
use brilz, only: alat, at, bg
use cell_base, only: alat, at, bg
use basis, only: nat, tau, atomic_positions, ityp, atm
implicit none
LOGICAL, INTENT(IN):: plot_lattice

2
PW/potinit.f90
View File

@ -22,7 +22,7 @@ SUBROUTINE potinit()
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE brilz, ONLY : alat, omega
USE cell_base, ONLY : alat, omega
USE basis, ONLY : nat, startingpot
USE klist, ONLY : nelec
USE lsda_mod, ONLY : lsda, nspin

23
PW/pwcom.f90
View File

@ -7,26 +7,6 @@
!
!--------------------------------------------------------------------------
!
MODULE brilz
USE kinds, ONLY: DP
!
! ... The variables needed to describe the lattice
!
USE cell_base, ONLY: &
celldm, & ! dimensions of the unit cell
at, &! direct lattice vectors
bg, &! reciprocal lattice vectors
alat, &! cell parameter
omega, &! volume of the unit cell
tpiba, &! 2 times pi / alat
tpiba2, &! the square of tpiba
ibrav, &! index of the bravais lattice
symm_type ! 'cubic' or 'hexagonal' when ibrav=0
SAVE
!
END MODULE brilz
!
!
MODULE basis
USE kinds, ONLY: DP
USE parameters, ONLY: ntypx
@ -708,7 +688,8 @@ END MODULE fixed_occ
!
MODULE pwcom
USE constants, ONLY : e2, rytoev, amconv, uakbar, pi, tpi, fpi
USE brilz
USE cell_base, ONLY : celldm, at, bg, alat, omega, tpiba, tpiba2, &
ibrav, symm_type
USE basis
USE dynam
USE gvect

4
PW/read_conf_from_file.f90
View File

@ -12,7 +12,7 @@ subroutine read_config_from_file
USE io_global, ONLY: stdout
USE kinds, ONLY: DP
USE basis, ONLY: nat, ityp, tau, startingconfig
USE brilz, ONLY: at, bg, ibrav, alat, omega
USE cell_base, ONLY: at, bg, ibrav, alat, omega
USE cellmd, ONLY: at_old, omega_old, lmovecell
use io_files, only: prefix, iunres
use restart_module, only: readfile_config
@ -76,7 +76,7 @@ subroutine read_config_from_file_old
USE io_global, ONLY : stdout
USE kinds, ONLY: DP
USE basis, ONLY: nat, ityp, tau, startingconfig
USE brilz, ONLY: at, bg, ibrav, alat, omega
USE cell_base, ONLY: at, bg, ibrav, alat, omega
USE cellmd, ONLY: at_old, omega_old, lmovecell
use io_files, only : prefix

4
PW/read_file.f90
View File

@ -19,7 +19,7 @@ subroutine read_file
#include "machine.h"
USE kinds, ONLY: dp
USE basis, ONLY: nat, ntyp, tau, ityp, natomwfc
USE brilz, ONLY: tpiba2, bg
USE cell_base, ONLY: tpiba2, bg
USE force_mod, ONLY: force
USE klist, ONLY: nkstot, nks, xk, wk
USE lsda_mod, ONLY: lsda, nspin, current_spin, isk
@ -175,7 +175,7 @@ subroutine read_file
#include "machine.h"
USE kinds, ONLY: dp
USE basis, ONLY: nat, ntyp, tau, ityp, natomwfc
USE brilz, ONLY: tpiba2, bg
USE cell_base, ONLY: tpiba2, bg
USE force_mod, ONLY: lforce, force
USE klist, ONLY: nkstot, nks, xk, wk
USE lsda_mod, ONLY: lsda, nspin, current_spin, isk

4
PW/restart.f90
View File

@ -27,7 +27,7 @@ subroutine writefile_new( what, ndw, et_g, wg_g, kunit )
!
USE kinds, ONLY: DP
USE basis, ONLY: nat, ntyp, ityp, tau, natomwfc, atm
USE brilz, ONLY: at, bg, ibrav, celldm, alat, symm_type
USE cell_base, ONLY: at, bg, ibrav, celldm, alat, symm_type
USE klist, ONLY: xk, wk, degauss, ngauss, lgauss, nelec, &
ngk, nks, nkstot
USE ktetra,ONLY: tetra, ntetra, ltetra, k1, k2, k3, nk1, nk2, nk3
@ -497,7 +497,7 @@ subroutine readfile_new( what, ndr, et_g, wg_g, kunit, nsizwfc, iunitwfc, ierr )
USE io_files, ONLY : iunwfc, nwordwfc, prefix, tmp_dir
USE kinds, ONLY: DP
USE basis, ONLY: nat, ntyp, ityp, tau, natomwfc, atm
USE brilz, ONLY: at, bg, ibrav, celldm, alat, tpiba, tpiba2, omega, &
USE cell_base, ONLY: at, bg, ibrav, celldm, alat, tpiba, tpiba2, omega, &
symm_type
USE klist, ONLY: xk, wk, degauss, ngauss, lgauss, nelec, &
ngk, nks, nkstot

2
PW/restart_in_ions.f90
View File

@ -11,7 +11,7 @@ subroutine restart_in_ions (iter, ik_, dr2)
USE io_global, ONLY : stdout
USE io_files, ONLY : iunwfc, nwordwfc, iunres
USE kinds, ONLY: DP
USE brilz, ONLY: omega, alat
USE cell_base, ONLY: omega, alat
USE ener, ONLY: etot, ehart, etxc, vtxc
USE gvect, ONLY: gstart, g, gg, nl, ngm, nr1,nr2,nr3, nrx1,nrx2,nrx3, &
nrxx

2
PW/saveall.f90
View File

@ -14,7 +14,7 @@ subroutine saveall (iun, iflag)
! iun all quantities needed in subsequent calculations that are not
! i) dynamically allocated, ii) distributed in parallel execution
!
USE brilz
USE cell_base
USE basis
USE gvect
USE gsmooth

2
PW/scale_h.f90
View File

@ -16,7 +16,7 @@ subroutine scale_h
!
USE io_global, ONLY: stdout
USE basis, ONLY: ntyp
USE brilz, ONLY: bg, omega
USE cell_base, ONLY: bg, omega
USE cellmd, ONLY : at_old, omega_old
USE gvect, ONLY: g, gg, ngm
USE klist, ONLY: xk, wk, nkstot

2
PW/set_fft_dim.f90
View File

@ -15,7 +15,7 @@ subroutine set_fft_dim
! given as input parameters. Input values are kept otherwise.
!
USE io_global, ONLY : stdout
USE brilz, ONLY: at
USE cell_base, ONLY: at
USE gvect, ONLY: gcutm, nr1, nr2, nr3
USE gsmooth, ONLY: doublegrid, gcutms, nr1s, nr2s, nr3s
use fft_scalar, only: allowed

2
PW/set_rhoc.f90
View File

@ -18,7 +18,7 @@ subroutine set_rhoc
USE kinds, ONLY : DP
USE atom, ONLY: rho_atc, numeric, msh, r, rab
USE basis, ONLY: ntyp
USE brilz, ONLY: omega, tpiba2
USE cell_base, ONLY: omega, tpiba2
USE ener, ONLY: etxcc
USE gvect, ONLY: ngm, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, nlm, ngl, gl, igtongl

2
PW/setup.f90
View File

@ -42,7 +42,7 @@ SUBROUTINE setup()
USE parameters, ONLY : npsx, nchix, npk
USE io_global, ONLY : stdout
USE constants, ONLY : pi
USE brilz, ONLY : at, bg, alat, tpiba, tpiba2, ibrav, symm_type
USE cell_base, ONLY : at, bg, alat, tpiba, tpiba2, ibrav, symm_type
USE basis, ONLY : nat, tau, ntyp, ityp, startingwfc, startingpot, &
natomwfc
USE gvect, ONLY : gcutm, ecutwfc, dual, nr1, nr2, nr3

2
PW/stres_cc.f90
View File

@ -12,7 +12,7 @@ subroutine stres_cc (sigmaxcc)
USE kinds, ONLY : DP
USE atom, ONLY: rho_atc, numeric, mesh, r, rab
USE basis, ONLY: ntyp
USE brilz, ONLY: alat, omega, tpiba, tpiba2
USE cell_base, ONLY: alat, omega, tpiba, tpiba2
USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, g, gg, ngl, gl, igtongl
USE ener, ONLY: etxc, vtxc

2
PW/stres_har.f90
View File

@ -13,7 +13,7 @@ subroutine stres_har (sigmahar)
#include "machine.h"
USE kinds, ONLY : DP
USE constants, ONLY : e2, fpi
USE brilz, ONLY: omega, tpiba2
USE cell_base, ONLY: omega, tpiba2
USE ener, ONLY: ehart
USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx , nl, g, gg

2
PW/stres_hub.f90
View File

@ -17,7 +17,7 @@ subroutine stres_hub ( sigmah )
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY: nat, ityp
USE brilz, ONLY: omega, at, bg
USE cell_base, ONLY: omega, at, bg
USE ldaU, ONLY: hubbard_lmax, hubbard_l, hubbard_u, hubbard_alpha, ns
USE lsda_mod, ONLY: nspin
USE symme, ONLY: s, nsym

2
PW/stres_knl.f90
View File

@ -13,7 +13,7 @@ subroutine stres_knl (sigmanlc, sigmakin)
#include "machine.h"
USE kinds, ONLY: DP
USE constants, ONLY: pi, e2
USE brilz, ONLY: omega, alat, at, bg, tpiba
USE cell_base, ONLY: omega, alat, at, bg, tpiba
USE gvect, ONLY: qcutz, ecfixed, q2sigma, g
USE klist, ONLY: nks, xk
USE io_files, ONLY: iunwfc, nwordwfc, iunigk

2
PW/stres_loc.f90
View File

@ -14,7 +14,7 @@ subroutine stres_loc (sigmaloc)
USE kinds, ONLY : DP
USE atom, ONLY : msh, mesh, r, rab, vnl, numeric
USE basis, ONLY: ntyp
USE brilz, ONLY: omega, tpiba2
USE cell_base, ONLY: omega, tpiba2
USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, g, ngl, gl, igtongl
USE lsda_mod, ONLY: nspin

2
PW/stress.f90
View File

@ -14,7 +14,7 @@ subroutine stress
!
USE io_global, ONLY : stdout
USE kinds, ONLY: DP
USE brilz, ONLY: omega, alat, at, bg
USE cell_base, ONLY: omega, alat, at, bg
USE basis, ONLY: nat, ntyp, ityp, tau
USE constants, ONLY: uakbar
USE ener, ONLY: etxc, vtxc

2
PW/sum_band.f90
View File

@ -17,7 +17,7 @@ SUBROUTINE sum_band()
!
USE kinds, ONLY : DP
USE wvfct, ONLY : gamma_only
USE brilz, ONLY : omega
USE cell_base, ONLY : omega
USE basis, ONLY : nat, ntyp, ityp
USE ener, ONLY : eband, demet, ef
USE fixed_occ, ONLY : f_inp, tfixed_occ

2
PW/summary.f90
View File

@ -21,7 +21,7 @@ subroutine summary
USE kinds, ONLY: DP
USE constants, ONLY: amconv
USE atom
USE brilz
USE cell_base
USE basis
USE char, ONLY: title, sname, psd
USE cellmd, ONLY: calc, cmass

2
PW/update_pot.f90
View File

@ -122,7 +122,7 @@ SUBROUTINE extrapolate_charge( rho_order )
!
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE brilz, ONLY : omega, bg, alat
USE cell_base, ONLY : omega, bg, alat
USE basis, ONLY : nat, tau, ntyp, ityp
USE gvect, ONLY : nrxx, ngm, g, gg, gstart, nr1, nr2, nr3, nl, &
eigts1, eigts2, eigts3, nrx1, nrx2, nrx3

2
PW/vcsmd.f90
View File

@ -30,7 +30,7 @@ SUBROUTINE vcsmd()
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE constants, ONLY : e2, uakbar
USE brilz, ONLY : omega, alat, at, bg
USE cell_base, ONLY : omega, alat, at, bg
USE basis, ONLY : tau, nat, ntyp, ityp, atm
USE cellmd, ONLY : nzero, ntimes, calc, press, at_old, omega_old, &
cmass, ttol, ntcheck, lmovecell

2
PW/wfcinit.f90
View File

@ -17,7 +17,7 @@ SUBROUTINE wfcinit()
USE io_global, ONLY : stdout
USE wvfct, ONLY : gamma_only
USE constants, ONLY : tpi, rytoev
USE brilz, ONLY : tpiba2
USE cell_base, ONLY : tpiba2
USE basis, ONLY : natomwfc, startingwfc
USE gvect, ONLY : g
USE klist, ONLY : xk, nks, nkstot

2
PW/write_config_to_file.f90
View File

@ -8,7 +8,7 @@
!-----------------------------------------------------------------------
subroutine write_config_to_file_old
!-----------------------------------------------------------------------
USE brilz, ONLY : ibrav, alat, at
USE cell_base, ONLY : ibrav, alat, at
USE basis, ONLY : nat, tau
USE control_flags, ONLY : lscf
USE io_files, ONLY : prefix, iunres