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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:
giannozz 2003-01-28 12:28:11 +00:00
parent de144ba902
commit 43433b42cd
75 changed files with 261 additions and 84 deletions
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4
D3/intel.pcl
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@ -1,4 +0,0 @@
work.pc
/home/giannozz/O-sesame/Modules/work.pc
/home/giannozz/O-sesame/PW/work.pc
/home/giannozz/O-sesame/PH/work.pc

7
Gamma/a_h.f90
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@ -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 A_h(e,h,ah)
!-----------------------------------------------------------------------

2
Gamma/add_vuspsi.f90
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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,

2
Gamma/addusdens.f90
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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,

2
Gamma/allocate_fft.f90
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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,

2
Gamma/allocate_wfc.f90
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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,

2
Gamma/atomic_rho.f90
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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,

2
Gamma/c_bands.f90
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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,

7
Gamma/cg_readin.f90
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@ -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 cg_readin
!-----------------------------------------------------------------------

7
Gamma/cg_setup.f90
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@ -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 cg_setup
!-----------------------------------------------------------------------

2
Gamma/cg_setupdgc.f90
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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,

7
Gamma/cg_summary.f90
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@ -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 cg_summary
!-----------------------------------------------------------------------

7
Gamma/cgcom.f90
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@ -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 .
!
!
! These are PHONON-specific modules (Conjugate Gradient version)
!
module phunits

7
Gamma/cgsolve.f90
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@ -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 cgsolve (operator,npw,evc,npwx,nbnd,overlap, &
& nbndx,orthonormal,precondition,diagonal, &

7
Gamma/d2ion.f90
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@ -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 d2ion (nat,ntyp,ityp,zv,tau,alat,omega, &
at,bg,g,gg,ngm,nmodes,u,has_equivalent,dyn)

7
Gamma/data_structure_para.f90
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@ -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 data_structure_para
!-----------------------------------------------------------------------

2
Gamma/data_structure_scal.f90
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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,

2
Gamma/dgcxc.f90
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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,

2
Gamma/dgcxc_spin.f90
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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,

2
Gamma/dgradcorr.f90
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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,

7
Gamma/dielec.f90
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@ -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 dielec(do_zstar)
!-----------------------------------------------------------------------

2
Gamma/dmxc.f90
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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,

7
Gamma/drhodv.f90
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@ -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 drhodv(nu_i)
!-----------------------------------------------------------------------

7
Gamma/dvb_cc.f90
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@ -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 dvb_cc (nlcc,npseu,ngm,nr1,nr2,nr3,nrx1, &
nl,rho_core,dmuxc,ga,aux,dvb_nlcc)

7
Gamma/dvpsi_e.f90
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@ -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 dvpsi_e(kpoint,ipol)
!----------------------------------------------------------------------

7
Gamma/dvpsi_kb.f90
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@ -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 dvpsi_kb(kpoint,nu)
!----------------------------------------------------------------------

7
Gamma/dyndiar.f90
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@ -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 dyndiar (dyn,nat3,nmodes,u,nat,ityp,amass,w2,dynout)
!-----------------------------------------------------------------------

7
Gamma/dynmat_init.f90
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@ -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 dynmat_init
!-----------------------------------------------------------------------

7
Gamma/dynmatcc.f90
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@ -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 dynmatcc(dyncc)
!--------------------------------------------------------------------

2
Gamma/electrons.f90
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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,

7
Gamma/fake.f90
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@ -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 ortho
call error('ortho','not implemented',1)

7
Gamma/find_equiv_sites.f90
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@ -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 find_equiv_sites (nat,nax,nsym,irt,has_equivalent, &
n_diff_sites,n_equiv_atoms,equiv_atoms)
!

2
Gamma/force_us.f90
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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,

7
Gamma/gamma.f90
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@ -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 .
!
module gamma
integer , pointer :: nlm(:), nlsm(:)
end module gamma

7
Gamma/generate_dynamical_matrix.f90
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@ -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 generate_dynamical_matrix &
(nat,nsym,s,irt,at,bg,n_diff_sites,equiv_atoms, &

7
Gamma/generate_effective_charges.f90
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@ -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 generate_effective_charges &
(nat,nsym,s,irt,at,bg,n_diff_sites,equiv_atoms,has_equivalent,zstar)

2
Gamma/ggen.f90
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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,

2
Gamma/gradcorr.f90
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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,

7
Gamma/h_h.f90
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@ -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 H_h(e,h,Ah)
!-----------------------------------------------------------------------

2
Gamma/h_psi.f90
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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,

2
Gamma/init_run.f90
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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,

3
Gamma/intel.pcl
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@ -1,3 +0,0 @@
work.pc
/home/giannozz/O-sesame/Modules/work.pc
/home/giannozz/O-sesame/PW/work.pc

2
Gamma/interpolate.f90
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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,

7
Gamma/macro.f90
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@ -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 macro
!----------------------------------------------------------------------

2
Gamma/mix_rho.f90
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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,

2
Gamma/newd.f90
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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,

7
Gamma/pw_dot.f90
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@ -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)
!-----------------------------------------------------------------------

2
Gamma/pw_gemm.f90
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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,

2
Gamma/pwscf.f90
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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,

7
Gamma/raman.f90
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@ -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
!-----------------------------------------------------------------------

2
Gamma/rbecmod.f90
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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,

2
Gamma/rdiaghg.f90
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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,

2
Gamma/read_file.f90
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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,

2
Gamma/regterg.f90
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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,

7
Gamma/rhod2vkb.f90
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@ -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)
!----------------------------------------------------------------------

2
Gamma/rotate_wfc.f90
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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,

2
Gamma/s_psi.f90
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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,

2
Gamma/set_rhoc.f90
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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,

2
Gamma/setlocal.f90
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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,

7
Gamma/solve_e.f90
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@ -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
!-----------------------------------------------------------------------

7
Gamma/solve_ph.f90
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@ -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
!-----------------------------------------------------------------------

2
Gamma/stres_us.f90
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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,

2
Gamma/sum_band.f90
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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,

2
Gamma/v_of_rho.f90
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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,

2
Gamma/vloc_psi.f90
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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,

2
Gamma/wfcinit.f90
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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,

7
Gamma/writedyn.f90
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@ -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

7
Gamma/zvscal.f90
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@ -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
Modules/intel.pcl
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@ -1 +0,0 @@
work.pc

3
PH/intel.pcl
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@ -1,3 +0,0 @@
work.pc
/home/stefano/newpw/O-sesame/Modules/work.pc
/home/stefano/newpw/O-sesame/PW/work.pc

3
PP/intel.pcl
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@ -1,3 +0,0 @@
work.pc
/home/giannozz/O-sesame/Modules/work.pc
/home/giannozz/O-sesame/PW/work.pc

2
PW/intel.pcl
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@ -1,2 +0,0 @@
work.pc
/home/giannozz/O-sesame/Modules/work.pc

9
pwtools/dynmat.f90
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@ -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
@ -233,7 +230,7 @@ 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) :: infrared(3*nat)
real(kind=8) :: polar(3), rydcm1, cm1thz, freq, irmax
!
! conversion factors RYD=>THZ, RYD=>1/CM e 1/CM=>THZ
@ -241,8 +238,6 @@ subroutine writeIR (nax, nat, w2, z, zstar)
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

3
pwtools/intel.pcl
View File

@ -1,3 +0,0 @@
work.pc
/home/giannozz/O-sesame/Modules/work.pc
/home/giannozz/O-sesame/PW/work.pc

33
pwtools/rigid.f90
View File

@ -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