mirror of https://gitlab.com/QEF/q-e.git
126 lines
4.2 KiB
Fortran
126 lines
4.2 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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#include "f_defs.h"
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!
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!----------------------------------------------------------------------
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subroutine stress
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!----------------------------------------------------------------------
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!
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USE io_global, ONLY : stdout
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USE kinds, ONLY : DP
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USE cell_base, ONLY : omega, alat, at, bg
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USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv
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USE constants, ONLY : uakbar
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USE ener, ONLY : etxc, vtxc
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USE force_mod, ONLY : sigma
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USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
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nrxx, nl, g, gg, gcutm
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USE ldaU, ONLY : lda_plus_u
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USE lsda_mod, ONLY : nspin
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USE scf, ONLY : rho, rho_core
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USE control_flags, ONLY : iverbosity
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USE wvfct, ONLY : gamma_only
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!
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implicit none
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!
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real(kind=DP) :: sigmakin (3, 3), sigmaloc (3, 3), sigmahar (3, 3), &
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sigmaxc (3, 3), sigmaxcc (3, 3), sigmaewa (3, 3), sigmanlc (3, 3), &
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sigmabare (3, 3), sigmah (3, 3)
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integer :: l, m
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!
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if (nspin > 2) then
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call errore ('stress','non-colinear case not implemented',-1)
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return
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end if
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call start_clock ('stress')
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WRITE( stdout, '(//5x,"entering subroutine stress ..."/)')
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!
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! contribution from local potential
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!
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call stres_loc (sigmaloc)
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!
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! hartree contribution
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!
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call stres_har (sigmahar)
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!
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! xc contribution (diagonal)
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!
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sigmaxc(:,:) = 0.d0
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do l = 1, 3
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sigmaxc (l, l) = - (etxc - vtxc) / omega
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enddo
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!
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! xc contribution: add gradient corrections (non diagonal)
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!
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call stres_gradcorr (rho, rho_core, nspin, nr1, nr2, nr3, nrx1, &
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nrx2, nrx3, nrxx, nl, ngm, g, alat, omega, sigmaxc)
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!
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! core correction contribution
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!
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call stres_cc (sigmaxcc)
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!
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! ewald contribution
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!
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call stres_ewa (alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
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gg, ngm, gstart, gamma_only, gcutm, sigmaewa)
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!
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! kinetic + nonlocal contribuition
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!
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call stres_knl (sigmanlc, sigmakin)
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!
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do l = 1, 3
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do m = 1, 3
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sigmabare (l, m) = sigmaloc (l, m) + sigmanlc (l, m)
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enddo
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enddo
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!
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! Hubbard contribution
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!
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sigmah(:,:) = 0.d0
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if (lda_plus_u) call stres_hub(sigmah)
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!
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sigma(:,:) = sigmakin(:,:) + sigmaloc(:,:) + sigmahar(:,:) + &
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sigmaxc(:,:) + sigmaxcc(:,:) + sigmaewa(:,:) + &
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sigmanlc(:,:) + sigmah(:,:)
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!
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! write results in Ryd/(a.u.)^3 and in kbar
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!
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WRITE( stdout, 9000) (sigma(1,1) + sigma(2,2) + sigma(3,3)) * uakbar / 3d0, &
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(sigma(l,1), sigma(l,2), sigma(l,3), &
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sigma(l,1)*uakbar, sigma(l,2)*uakbar, sigma(l,3)*uakbar, l=1,3)
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if (iverbosity.ge.1) WRITE( stdout, 9005) &
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(sigmakin(l,1)*uakbar,sigmakin(l,2)*uakbar,sigmakin(l,3)*uakbar, l=1,3),&
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(sigmaloc(l,1)*uakbar,sigmaloc(l,2)*uakbar,sigmaloc(l,3)*uakbar, l=1,3),&
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(sigmanlc(l,1)*uakbar,sigmanlc(l,2)*uakbar,sigmanlc(l,3)*uakbar, l=1,3),&
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(sigmahar(l,1)*uakbar,sigmahar(l,2)*uakbar,sigmahar(l,3)*uakbar, l=1,3),&
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(sigmaxc (l,1)*uakbar,sigmaxc (l,2)*uakbar,sigmaxc (l,3)*uakbar, l=1,3),&
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(sigmaxcc(l,1)*uakbar,sigmaxcc(l,2)*uakbar,sigmaxcc(l,3)*uakbar, l=1,3),&
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(sigmaewa(l,1)*uakbar,sigmaewa(l,2)*uakbar,sigmaewa(l,3)*uakbar, l=1,3),&
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(sigmah (l,1)*uakbar,sigmah (l,2)*uakbar,sigmah (l,3)*uakbar, l=1,3)
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call stop_clock ('stress')
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return
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9000 format (10x,'total stress (ryd/bohr**3)',18x,'(kbar)', &
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&5x,'P=',f8.2/3 (3f13.8,4x,3f10.2/))
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9005 format &
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& (5x,'kinetic stress (kbar)',3f10.2/2(26x,3f10.2/)/ &
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& 5x,'local stress (kbar)',3f10.2/2(26x,3f10.2/)/ &
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& 5x,'nonloc. stress (kbar)',3f10.2/2(26x,3f10.2/)/ &
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& 5x,'hartree stress (kbar)',3f10.2/2(26x,3f10.2/)/ &
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& 5x,'exc-cor stress (kbar)',3f10.2/2(26x,3f10.2/)/ &
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& 5x,'corecor stress (kbar)',3f10.2/2(26x,3f10.2/)/ &
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& 5x,'ewald stress (kbar)',3f10.2/2(26x,3f10.2/)/ &
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& 5x,'hubbard stress (kbar)',3f10.2/2(26x,3f10.2/)/ )
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end subroutine stress
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