mirror of https://gitlab.com/QEF/q-e.git
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:
parent
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commit
764ce7f663
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@ -15,7 +15,7 @@ subroutine addcore (mode, drhoc)
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USE kinds, only : DP
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use basis, only: nat, ityp
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use brilz, only: tpiba
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use cell_base, only: tpiba
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use gvect, only: ngm, nrxx, nrx1, nrx2, nrx3, nr1, nr2, nr3, nl, &
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ig1, ig2, ig3, eigts1, eigts2, eigts3, g
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use modes, only: u
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@ -76,7 +76,7 @@ subroutine punch_band (filband)
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#endif
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use atom
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use basis
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use brilz
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use cell_base
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use constants, only: rytoev
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use gvect
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use lsda_mod, only: nspin
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@ -17,7 +17,7 @@ program chdens
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#include "machine.h"
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USE io_global, ONLY : stdout
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use constants, only: pi, fpi
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use brilz
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use cell_base
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use basis
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use char
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use lsda_mod, only: nspin
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@ -133,7 +133,7 @@ subroutine do_efg(Q)
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use scf, only: rho !rho
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use gvect, only: nr1,nr2,nr3,nrx1,nrx2,nrx3,nrxx,&
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g,gg,nl,gstart,ngm !gvectors and parameters for the FFT
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use brilz , only: at,bg !parameters of the cell
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use cell_base , only: at,bg !parameters of the cell
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use basis , only : nat, atm, tau, ityp !coordinates of the atoms
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use symme , only: nsym, s, irt
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use pseud, only : zv !valence charge
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@ -96,7 +96,7 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
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USE io_global, ONLY : stdout
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use atom
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use basis
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use brilz
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use cell_base
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use constants, only: rytoev
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use gvect
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use klist
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@ -60,7 +60,7 @@ subroutine compute_casino
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use kinds, ONLY: DP
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use atom, only: zmesh
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use basis, only: nat, ntyp, ityp, tau
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use brilz, only: omega, alat, tpiba2, at, bg
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use cell_base, only: omega, alat, tpiba2, at, bg
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use char, only: title
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use constants, only: tpi
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use ener, only: ewld, ehart, etxc, vtxc, etot, etxcc
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@ -39,7 +39,7 @@
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USE constants, ONLY: fpi
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USE pseud, ONLY : zv
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USE basis, ONLY : nat, ityp
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USE brilz, ONLY : alat, bg, omega
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USE cell_base, ONLY : alat, bg, omega
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USE extfield, ONLY: tefield, dipfield, edir, eamp, emaxpos, eopreg, &
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etotefield, forcefield
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USE force_mod, ONLY: lforce
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@ -17,7 +17,7 @@ subroutine addusforce (forcenl)
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#include "machine.h"
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USE kinds, ONLY: DP
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USE basis, ONLY : nat, ntyp, ityp
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USE brilz, ONLY: omega, tpiba
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USE cell_base, ONLY: omega, tpiba
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USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
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nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
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USE lsda_mod, ONLY: nspin
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@ -15,7 +15,7 @@ subroutine addusstres (sigmanlc)
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#include "machine.h"
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USE kinds, ONLY: DP
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USE basis, ONLY : nat, ntyp, ityp
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USE brilz, ONLY: omega, tpiba
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USE cell_base, ONLY: omega, tpiba
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USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
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nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
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USE lsda_mod, ONLY: nspin
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@ -26,7 +26,7 @@ subroutine allocate_nlpot
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USE parameters, ONLY: nbrx, nchix
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USE pseud, ONLY: lmax, lloc
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USE basis, ONLY: ntyp, nat, ityp
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USE brilz, ONLY: tpiba2
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USE cell_base, ONLY: tpiba2
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USE cellmd,ONLY: cell_factor
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USE gvect, ONLY: ngm, gcutm, ecutwfc, g
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USE klist, ONLY: xk, wk, ngk, nks, nkstot, xqq
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@ -27,7 +27,7 @@ subroutine atomic_rho (rhoa, nspina)
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USE io_global, ONLY : stdout
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USE atom, ONLY: r, rab, msh, rho_at
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USE basis, ONLY: ntyp
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USE brilz, ONLY: tpiba, omega
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USE cell_base, ONLY: tpiba, omega
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USE gvect, ONLY: ngm, ngl, nrxx, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
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gstart, nl, nlm, gl, igtongl
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USE lsda_mod, ONLY: starting_magnetization
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@ -19,7 +19,7 @@ subroutine atomic_wfc (ik, wfcatom)
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USE parameters, ONLY: ndm, nchix
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USE atom, ONLY: nchi, lchi, chi, oc, r, rab, msh
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USE constants, ONLY: tpi, fpi
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USE brilz, ONLY: omega, tpiba
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USE cell_base, ONLY: omega, tpiba
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USE basis, ONLY: nat, ntyp, natomwfc, ityp, tau
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USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
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USE klist, ONLY: xk
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@ -16,7 +16,7 @@ SUBROUTINE bfgs()
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! ... this version saves data at each iteration
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!
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USE kinds, ONLY : DP
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USE brilz, ONLY : alat
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USE cell_base, ONLY : alat
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USE basis, ONLY : nat, tau
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USE force_mod, ONLY : force
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USE control_flags, ONLY : conv_ions, upscale, imix, tr2, ethr, istep
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@ -153,7 +153,7 @@ SUBROUTINE c_phase
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USE io_global, ONLY : stdout
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USE io_files, ONLY: iunwfc, nwordwfc
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USE basis, ONLY: nat, ntyp, ityp, tau, atm
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USE brilz, ONLY: at, alat, tpiba, omega, tpiba2
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USE cell_base, ONLY: at, alat, tpiba, omega, tpiba2
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USE pseud, ONLY: zv
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USE constants, ONLY: pi, tpi
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USE gvect, ONLY: ngm, nr1, nr2, nr3, nrx1, nrx2, nrx3, ecutwfc, &
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@ -8,7 +8,7 @@
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!
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use atom, only: r, rab, dx
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use basis, only: ntyp
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use brilz, only: omega
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use cell_base, only: omega
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USE parameters, only: ndm, nbrx
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USE kinds, only: DP
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use constants, only: fpi
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@ -24,7 +24,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
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USE io_global, ONLY : stdout
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USE wvfct, ONLY : gamma_only
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USE io_files, ONLY : iunigk, nwordatwfc, iunat, iunwfc, nwordwfc
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USE brilz, ONLY : tpiba2
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USE cell_base, ONLY : tpiba2
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USE klist, ONLY : nkstot, nks, xk
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USE us, ONLY : okvan, vkb, nkb
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USE gvect, ONLY : g, gstart, ecfixed, qcutz, q2sigma, nrxx, &
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@ -16,7 +16,7 @@ subroutine compute_dip(dip, dipion, z0)
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USE kinds, ONLY: DP
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USE constants, ONLY: fpi
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USE basis, ONLY : nat, ityp, tau
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USE brilz, ONLY : alat, at, bg, omega
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USE cell_base, ONLY : alat, at, bg, omega
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USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx
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USE lsda_mod, ONLY: nspin
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USE scf, ONLY: rho
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@ -18,7 +18,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
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USE constants, ONLY : e2
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USE control_flags, ONLY : conv_elec, istep, history, alpha0, beta0, ethr
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USE check_stop, ONLY : check_stop_now
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USE brilz, ONLY : alat
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USE cell_base, ONLY : alat
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USE basis, ONLY : tau, ityp, nat, &
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startingwfc_ => startingwfc, &
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startingpot_ => startingpot
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@ -72,7 +72,7 @@ MODULE constraints_module
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! ... Dario Alfe 1997 and Carlo Sbraccia 2004
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!
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USE constants, ONLY : eps32
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USE brilz, ONLY : alat
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USE cell_base, ONLY : alat
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USE basis, ONLY : nat, tau
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!
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IMPLICIT NONE
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@ -145,7 +145,7 @@ MODULE constraints_module
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!
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USE io_global, ONLY : stdout
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USE constants, ONLY : eps16
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USE brilz, ONLY : alat
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USE cell_base, ONLY : alat
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USE basis, ONLY : nat, ityp, tau, atm
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!
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IMPLICIT NONE
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@ -246,7 +246,7 @@ MODULE constraints_module
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USE io_global, ONLY : stdout
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USE constants, ONLY : eps16, eps32
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USE basis, ONLY : nat
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USE brilz, ONLY : at, bg
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USE cell_base, ONLY : at, bg
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USE force_mod, ONLY : force
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USE symme, ONLY : s, nsym, irt
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!
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@ -338,7 +338,7 @@ MODULE constraints_module
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! ... square modulus.
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!
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USE constants, ONLY : eps32
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USE brilz, ONLY : alat
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USE cell_base, ONLY : alat
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USE basis, ONLY : nat, tau
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!
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IMPLICIT NONE
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@ -11,7 +11,7 @@ subroutine d_matrix (dy1, dy2, dy3)
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!
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#include "machine.h"
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USE kinds, only: DP
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USE brilz, ONLY : at, bg
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USE cell_base, ONLY : at, bg
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USE symme, ONLY: nsym, s
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implicit none
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real(kind=DP) :: dy1 (3, 3, 48), dy2 (5, 5, 48), dy3 (7, 7, 48)
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@ -16,7 +16,7 @@ subroutine data_structure( lgamma )
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USE io_global, ONLY : stdout
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USE sticks, ONLY: dfftp, dffts
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USE kinds, ONLY: DP
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USE brilz, ONLY: bg, tpiba
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USE cell_base, ONLY: bg, tpiba
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USE klist, ONLY: xk, nks
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USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
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ngm, ngm_l, ngm_g, gcutm, ecutwfc
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@ -18,7 +18,7 @@ subroutine dprojdepsilon ( ik,dproj,wfcatom,spsi,ipol,jpol )
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USE kinds, ONLY: DP
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USE atom, ONLY: nchi, lchi, oc
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USE basis, ONLY: nat, natomwfc, ntyp, ityp
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USE brilz, ONLY: tpiba
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USE cell_base, ONLY: tpiba
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USE gvect, ONLY: g
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USE klist, ONLY: nks, xk
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USE ldaU, ONLY: swfcatom, Hubbard_l, Hubbard_U, Hubbard_alpha
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@ -18,7 +18,7 @@ subroutine dprojdtau(dproj,wfcatom,spsi,alpha,ipol,offset)
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USE kinds, ONLY: DP
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USE atom, ONLY: nchi, lchi, oc
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USE basis, ONLY: nat, natomwfc, ntyp, ityp
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USE brilz, ONLY: tpiba
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USE cell_base, ONLY: tpiba
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USE gvect, ONLY: g
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USE klist, ONLY: nks, xk
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USE ldaU, ONLY: swfcatom, Hubbard_l, Hubbard_U, Hubbard_alpha
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@ -37,7 +37,7 @@ SUBROUTINE dynamics()
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USE kinds, ONLY : DP
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USE constants, ONLY : amconv, eps8
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USE basis, ONLY : nat, ntyp, tau, ityp, atm
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USE brilz, ONLY : alat
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USE cell_base, ONLY : alat
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USE dynam, ONLY : amass, temperature, dt, delta_t, nraise
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USE ener, ONLY : etot
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USE force_mod, ONLY : force
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@ -24,7 +24,7 @@ SUBROUTINE electrons()
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USE kinds, ONLY : DP
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USE parameters, ONLY : npk
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USE io_global, ONLY : stdout
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USE brilz, ONLY : at, bg, alat, omega, tpiba2
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USE cell_base, ONLY : at, bg, alat, omega, tpiba2
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USE basis, ONLY : nat, ntyp, ityp, tau, startingpot
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USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, &
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nrx3, nrxx, nl, g, gg, ecutwfc, gcutm
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@ -19,7 +19,7 @@ subroutine ewald_dipole (tens,dipole)
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USE kinds , only : dp
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use gvect , only : gcutm, gstart, ngm, g, gg
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use constants , only: tpi, e2, fpi, pi
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use brilz , only: tpiba2, omega, alat, at, bg
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use cell_base , only: tpiba2, omega, alat, at, bg
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use basis , only : ntyp, nat, tau, ityp
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use vlocal , only: strf
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implicit none
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@ -15,7 +15,7 @@ subroutine force_cc (forcecc)
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USE constants, ONLY: tpi
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USE atom, ONLY: rho_atc, numeric, mesh, r, rab
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USE basis, ONLY: nat, ntyp, ityp, tau
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USE brilz, ONLY: alat, omega, tpiba, tpiba2
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USE cell_base, ONLY: alat, omega, tpiba, tpiba2
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USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
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nrxx, nl, g, gg, ngl, gl, igtongl
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USE ener, ONLY: etxc, vtxc
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@ -23,7 +23,7 @@ subroutine force_corr (forcescc)
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USE constants, ONLY: tpi
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USE atom, ONLY: rho_at, msh, r, rab
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USE basis, ONLY: nat, ntyp, ityp, tau
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USE brilz, ONLY: tpiba
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USE cell_base, ONLY: tpiba
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USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
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nrxx, nl, g, ngl, gl, igtongl
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USE lsda_mod, ONLY: nspin
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@ -18,7 +18,7 @@ subroutine force_hub(forceh)
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#include "machine.h"
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USE kinds, ONLY: DP
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USE basis, ONLY: nat, ityp
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USE brilz, ONLY: at, bg
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USE cell_base, ONLY: at, bg
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USE ldaU, ONLY: hubbard_lmax, hubbard_l, hubbard_u, hubbard_alpha, ns
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USE lsda_mod, ONLY: nspin
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USE symme, ONLY: s, nsym, irt
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@ -16,7 +16,7 @@ SUBROUTINE force_us( forcenl )
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!
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USE kinds, ONLY : DP
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USE wvfct, ONLY : gamma_only
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USE brilz, ONLY : at, bg, tpiba
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USE cell_base, ONLY : at, bg, tpiba
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USE basis, ONLY : nat, ntyp, ityp
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USE klist, ONLY : nks, xk
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USE gvect, ONLY : g
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@ -23,7 +23,7 @@ SUBROUTINE forces
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!
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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USE brilz, ONLY : at, bg, alat, omega
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USE cell_base, ONLY : at, bg, alat, omega
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USE basis, ONLY : nat, ntyp, ityp, tau
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USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
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ngl, nl, igtongl, g, gg, gcutm
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@ -20,7 +20,7 @@ subroutine gen_at_dj ( kpoint, natw, lmax_wfc, dwfcat )
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USE constants, ONLY: tpi, fpi
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USE atom, ONLY: msh, r, rab, lchi, nchi, oc, chi
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USE basis, ONLY: nat, ntyp, tau, ityp
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USE brilz, ONLY: omega, at, bg, tpiba
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USE cell_base, ONLY: omega, at, bg, tpiba
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USE klist, ONLY: xk
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USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
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USE wvfct, ONLY: npw, npwx, igk
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@ -20,7 +20,7 @@ subroutine gen_at_dy ( ik, natw, lmax_wfc, u, dwfcat )
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USE constants, ONLY: tpi, fpi
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USE atom, ONLY: msh, r, rab, lchi, nchi, oc, chi
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USE basis, ONLY: nat, ntyp, tau, ityp
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USE brilz, ONLY: omega, at, bg, tpiba
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USE cell_base, ONLY: omega, at, bg, tpiba
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USE klist, ONLY: xk
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USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
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USE wvfct, ONLY: npw, npwx, igk
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@ -17,7 +17,7 @@ subroutine gen_us_dj (ik, dvkb)
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USE parameters, ONLY: ndm, nbrx
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USE constants, ONLY: tpi
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USE basis, ONLY: nat, ntyp, tau, ityp
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USE brilz, ONLY: tpiba
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USE cell_base, ONLY: tpiba
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USE klist, ONLY: xk
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USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
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USE wvfct, ONLY: npw, npwx, igk
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@ -18,7 +18,7 @@ subroutine gen_us_dy (ik, u, dvkb)
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USE io_global, ONLY : stdout
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USE constants, ONLY: tpi
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USE basis, ONLY: nat, ntyp, tau, ityp
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USE brilz, ONLY: tpiba
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USE cell_base, ONLY: tpiba
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USE klist, ONLY: xk
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USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
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USE wvfct, ONLY: npw, npwx, igk
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@ -16,7 +16,7 @@ subroutine ggen
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!
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#include "machine.h"
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USE kinds, only: DP
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use brilz
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use cell_base
|
||||
use gvect
|
||||
use gsmooth
|
||||
use wvfct, only : gamma_only
|
||||
|
|
|
@ -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, &
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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, &
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
23
PW/pwcom.f90
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
Loading…
Reference in New Issue