mirror of https://gitlab.com/QEF/q-e.git
Manuale, dynmat.f90, copyright, misc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@29 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
de144ba902
commit
43433b42cd
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work.pc
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/home/giannozz/O-sesame/Modules/work.pc
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/home/giannozz/O-sesame/PW/work.pc
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/home/giannozz/O-sesame/PH/work.pc
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@ -1,4 +1,11 @@
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine A_h(e,h,ah)
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!-----------------------------------------------------------------------
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine cg_readin
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!-----------------------------------------------------------------------
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine cg_setup
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!-----------------------------------------------------------------------
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine cg_summary
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!-----------------------------------------------------------------------
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!
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! Copyright (C) 2003 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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!
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! These are PHONON-specific modules (Conjugate Gradient version)
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!
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module phunits
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine cgsolve (operator,npw,evc,npwx,nbnd,overlap, &
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& nbndx,orthonormal,precondition,diagonal, &
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine d2ion (nat,ntyp,ityp,zv,tau,alat,omega, &
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at,bg,g,gg,ngm,nmodes,u,has_equivalent,dyn)
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine data_structure_para
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!-----------------------------------------------------------------------
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine dielec(do_zstar)
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!-----------------------------------------------------------------------
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine drhodv(nu_i)
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!-----------------------------------------------------------------------
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!
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! Copyright (C) 2003 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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!---------------------------------------------------------------------
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subroutine dvb_cc (nlcc,npseu,ngm,nr1,nr2,nr3,nrx1, &
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nl,rho_core,dmuxc,ga,aux,dvb_nlcc)
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!
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! Copyright (C) 2003 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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!
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!----------------------------------------------------------------------
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subroutine dvpsi_e(kpoint,ipol)
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!----------------------------------------------------------------------
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!
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! Copyright (C) 2003 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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!
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!----------------------------------------------------------------------
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subroutine dvpsi_kb(kpoint,nu)
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!----------------------------------------------------------------------
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine dyndiar (dyn,nat3,nmodes,u,nat,ityp,amass,w2,dynout)
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!-----------------------------------------------------------------------
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine dynmat_init
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!-----------------------------------------------------------------------
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!
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! Copyright (C) 2003 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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!
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!--------------------------------------------------------------------
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subroutine dynmatcc(dyncc)
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!--------------------------------------------------------------------
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
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!
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! Copyright (C) 2003 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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subroutine ortho
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call error('ortho','not implemented',1)
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!
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! Copyright (C) 2003 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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!
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subroutine find_equiv_sites (nat,nax,nsym,irt,has_equivalent, &
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n_diff_sites,n_equiv_atoms,equiv_atoms)
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!
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|
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!
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! Copyright (C) 2001 PWSCF group
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! Copyright (C) 2003 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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|
|
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!
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! Copyright (C) 2003 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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module gamma
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integer , pointer :: nlm(:), nlsm(:)
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end module gamma
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine generate_dynamical_matrix &
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(nat,nsym,s,irt,at,bg,n_diff_sites,equiv_atoms, &
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|
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!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine generate_effective_charges &
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(nat,nsym,s,irt,at,bg,n_diff_sites,equiv_atoms,has_equivalent,zstar)
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|
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001 PWSCF group
|
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! Copyright (C) 2003 PWSCF group
|
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! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
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|
|
|
@ -1,5 +1,5 @@
|
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!
|
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! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
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@ -1,4 +1,11 @@
|
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!
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! Copyright (C) 2003 PWSCF group
|
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! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! 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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!
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!-----------------------------------------------------------------------
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subroutine H_h(e,h,Ah)
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!-----------------------------------------------------------------------
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|
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001 PWSCF group
|
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! Copyright (C) 2003 PWSCF group
|
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! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
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|
|
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@ -1,5 +1,5 @@
|
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!
|
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! Copyright (C) 2001 PWSCF group
|
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! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
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|
|
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work.pc
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/home/giannozz/O-sesame/Modules/work.pc
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/home/giannozz/O-sesame/PW/work.pc
|
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@ -1,5 +1,5 @@
|
|||
!
|
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! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,4 +1,11 @@
|
|||
!
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
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!
|
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!
|
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!----------------------------------------------------------------------
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subroutine macro
|
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!----------------------------------------------------------------------
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,3 +1,10 @@
|
|||
!
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine pw_dot(sum_over_nodes,n,m,a,lda,b,ldb,c)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,4 +1,11 @@
|
|||
!
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
program cg_raman
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,4 +1,11 @@
|
|||
!
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!----------------------------------------------------------------------
|
||||
subroutine rhod2vkb(dyn0)
|
||||
!----------------------------------------------------------------------
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,4 +1,11 @@
|
|||
!
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine solve_e
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
|
@ -1,4 +1,11 @@
|
|||
!
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine solve_ph
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
|
@ -1,3 +1,10 @@
|
|||
!
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
|
||||
subroutine writedyn
|
||||
use cgcom
|
||||
|
|
|
@ -1,4 +1,11 @@
|
|||
!
|
||||
! Copyright (C) 2003 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
subroutine zvscal(n,lda,m,v,zin,zout)
|
||||
implicit none
|
||||
integer :: n, lda, m
|
||||
|
|
|
@ -1 +0,0 @@
|
|||
work.pc
|
|
@ -1,3 +0,0 @@
|
|||
work.pc
|
||||
/home/stefano/newpw/O-sesame/Modules/work.pc
|
||||
/home/stefano/newpw/O-sesame/PW/work.pc
|
|
@ -1,3 +0,0 @@
|
|||
work.pc
|
||||
/home/giannozz/O-sesame/Modules/work.pc
|
||||
/home/giannozz/O-sesame/PW/work.pc
|
|
@ -1,2 +0,0 @@
|
|||
work.pc
|
||||
/home/giannozz/O-sesame/Modules/work.pc
|
|
@ -44,9 +44,7 @@
|
|||
flmat='dynmat'
|
||||
flout='dynout'
|
||||
flmol='moldout'
|
||||
do nt=1, ntyp
|
||||
amass(nt)=0.0
|
||||
end do
|
||||
amass(:)=0.0
|
||||
q(1)=0.0
|
||||
q(2)=0.0
|
||||
q(3)=0.0
|
||||
|
@ -225,7 +223,6 @@ subroutine writeIR (nax, nat, w2, z, zstar)
|
|||
! write IR cross sections
|
||||
! on input: z = eigendisplacements
|
||||
!
|
||||
use allocate
|
||||
implicit none
|
||||
! input
|
||||
integer nax, nat
|
||||
|
@ -233,16 +230,14 @@ subroutine writeIR (nax, nat, w2, z, zstar)
|
|||
complex(kind=8) z(3*nax,3*nat)
|
||||
! local
|
||||
integer na, nu, ipol, jpol
|
||||
real(kind=8), pointer :: infrared(:)
|
||||
real(kind=8):: polar(3), rydcm1, cm1thz, freq, irmax
|
||||
real(kind=8) :: infrared(3*nat)
|
||||
real(kind=8) :: polar(3), rydcm1, cm1thz, freq, irmax
|
||||
!
|
||||
! conversion factors RYD=>THZ, RYD=>1/CM e 1/CM=>THZ
|
||||
!
|
||||
rydcm1 = 13.6058*8065.5
|
||||
cm1thz = 241.796/8065.5
|
||||
!
|
||||
call mallocate(infrared,3*nat)
|
||||
!
|
||||
irmax=0.d0
|
||||
do nu = 1,3*nat
|
||||
do ipol=1,3
|
||||
|
|
|
@ -1,3 +0,0 @@
|
|||
work.pc
|
||||
/home/giannozz/O-sesame/Modules/work.pc
|
||||
/home/giannozz/O-sesame/PW/work.pc
|
|
@ -197,7 +197,6 @@ subroutine dyndiag (nax,nat,amass,ityp,dyn,w2,z)
|
|||
! diagonalise the dynamical matrix
|
||||
! On output: w2 = energies, z = displacements
|
||||
!
|
||||
use allocate
|
||||
implicit none
|
||||
! input
|
||||
integer nax, nat, ityp(*)
|
||||
|
@ -208,12 +207,12 @@ subroutine dyndiag (nax,nat,amass,ityp,dyn,w2,z)
|
|||
complex(kind=8) z(3*nax,3*nat)
|
||||
! local
|
||||
integer nat3, na, nta, ntb, nb, ipol, jpol, i, j
|
||||
complex(kind=8), pointer :: dyn2(:,:)
|
||||
complex(kind=8), allocatable :: dyn2(:,:)
|
||||
!
|
||||
! fill the two-indices dynamical matrix
|
||||
!
|
||||
nat3 = 3*nat
|
||||
call mallocate(dyn2, 3*nax, nat3)
|
||||
allocate(dyn2 (3*nax, nat3))
|
||||
!
|
||||
do na = 1,nat
|
||||
do nb = 1,nat
|
||||
|
@ -257,7 +256,7 @@ subroutine dyndiag (nax,nat,amass,ityp,dyn,w2,z)
|
|||
!
|
||||
call cdiagh2(nat3,dyn2,3*nax,w2,z)
|
||||
!
|
||||
call mfree(dyn2)
|
||||
deallocate(dyn2)
|
||||
!
|
||||
! displacements are eigenvectors divided by sqrt(amass)
|
||||
!
|
||||
|
@ -281,19 +280,17 @@ subroutine writemodes (nax,nat,q,w2,z,iout)
|
|||
!
|
||||
! write modes on output file in a readable way
|
||||
!
|
||||
use allocate
|
||||
implicit none
|
||||
! input
|
||||
integer nax, nat, iout
|
||||
real(kind=8) q(3), w2(3*nat)
|
||||
complex(kind=8) z(3*nax,3*nat)
|
||||
! local
|
||||
integer nat3, na, nta, ipol, i, j, iout
|
||||
real(kind=8), pointer:: freq(:)
|
||||
integer nat3, na, nta, ipol, i, j
|
||||
real(kind=8):: freq(3*nat)
|
||||
real(kind=8):: rydthz,rydcm1,cm1thz,znorm
|
||||
!
|
||||
nat3=3*nat
|
||||
call mallocate(freq, nat3)
|
||||
!
|
||||
! conversion factors RYD=>THZ, RYD=>1/CM e 1/CM=>THZ
|
||||
!
|
||||
|
@ -330,8 +327,6 @@ subroutine writemodes (nax,nat,q,w2,z,iout)
|
|||
! close(iout)
|
||||
! end if
|
||||
!
|
||||
call mfree(freq)
|
||||
!
|
||||
return
|
||||
!
|
||||
9010 format(5x,'omega(',i2,') =',f15.6,' [THz] =',f15.6,' [cm-1]')
|
||||
|
@ -345,7 +340,6 @@ subroutine writemolden(nax,nat,atm,a0,tau,ityp,w2,z,flmol)
|
|||
!
|
||||
! write modes on output file in a molden-friendly way
|
||||
!
|
||||
use allocate
|
||||
implicit none
|
||||
! input
|
||||
integer nax, nat, ityp(nat)
|
||||
|
@ -355,7 +349,7 @@ subroutine writemolden(nax,nat,atm,a0,tau,ityp,w2,z,flmol)
|
|||
character(len=3) atm(*)
|
||||
! local
|
||||
integer nat3, na, nta, ipol, i, j, iout
|
||||
real(kind=8), pointer:: freq(:)
|
||||
real(kind=8) :: freq(3*nat)
|
||||
real(kind=8) :: rydcm1, znorm
|
||||
!
|
||||
if (flmol.eq.' ') then
|
||||
|
@ -365,7 +359,6 @@ subroutine writemolden(nax,nat,atm,a0,tau,ityp,w2,z,flmol)
|
|||
open (unit=iout,file=flmol,status='unknown',form='formatted')
|
||||
end if
|
||||
nat3=3*nat
|
||||
call mallocate(freq, nat3)
|
||||
!
|
||||
rydcm1 = 13.6058*8065.5
|
||||
!
|
||||
|
@ -401,7 +394,6 @@ subroutine writemolden(nax,nat,atm,a0,tau,ityp,w2,z,flmol)
|
|||
!
|
||||
close(unit=iout)
|
||||
!
|
||||
call mfree(freq)
|
||||
return
|
||||
!
|
||||
end subroutine writemolden
|
||||
|
@ -413,7 +405,6 @@ subroutine cdiagh2 (n,h,ldh,e,v)
|
|||
! calculates all the eigenvalues and eigenvectors of a complex
|
||||
! hermitean matrix H . On output, the matrix is unchanged
|
||||
!
|
||||
use allocate
|
||||
implicit none
|
||||
!
|
||||
! on INPUT
|
||||
|
@ -433,8 +424,8 @@ subroutine cdiagh2 (n,h,ldh,e,v)
|
|||
& nb, &! block size
|
||||
& info ! flag saying if the exec. of libr. routines was ok
|
||||
!
|
||||
real(kind=8), pointer:: rwork(:)
|
||||
complex(kind=8), pointer:: work(:)
|
||||
real(kind=8), allocatable:: rwork(:)
|
||||
complex(kind=8), allocatable:: work(:)
|
||||
!
|
||||
! check for the block size
|
||||
!
|
||||
|
@ -449,13 +440,13 @@ subroutine cdiagh2 (n,h,ldh,e,v)
|
|||
! allocate workspace
|
||||
!
|
||||
call ZCOPY(n*ldh,h,1,v,1)
|
||||
call mallocate(work,lwork)
|
||||
call mallocate(rwork, 3*n-2)
|
||||
allocate(work (lwork))
|
||||
allocate(rwork (3*n-2))
|
||||
call ZHEEV('V','U',n,v,ldh,e,work,lwork,rwork,info)
|
||||
call error('cdiagh2','info =/= 0',abs(info))
|
||||
! deallocate workspace
|
||||
call mfree(rwork)
|
||||
call mfree(work)
|
||||
deallocate(rwork)
|
||||
deallocate(work)
|
||||
!
|
||||
return
|
||||
end subroutine cdiagh2
|
||||
|
|
Loading…
Reference in New Issue