./41_xc_lowlevel/check

ABINIT/check_kxc

ABINIT/check_kxc [ Functions ]

NAME

 check_kxc

FUNCTION

  Given a XC functional (defined by ixc), check if Kxc (dVxc/drho) is avalaible.

 Copyright (C) 2012-2018 ABINIT group (MT)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt.

INPUTS

  ixc = internal code for xc functional
  optdriver=type of calculation (ground-state, response function, GW, ...)

OUTPUT

PARENTS

      respfn,scfcv

CHILDREN

SOURCE

29 #if defined HAVE_CONFIG_H
30 #include "config.h"
31 #endif
32 
33 #include "abi_common.h"
34 
35 subroutine check_kxc(ixc,optdriver)
36 
37  use defs_basis
38  use m_errors
39  use libxc_functionals
40 
41 !This section has been created automatically by the script Abilint (TD).
42 !Do not modify the following lines by hand.
43 #undef ABI_FUNC
44 #define ABI_FUNC 'check_kxc'
45 !End of the abilint section
46 
47  implicit none
48 
49 !Arguments -------------------------------
50  integer, intent(in) :: ixc,optdriver
51 
52 !Local variables -------------------------
53  logical :: kxc_available
54  character(len=500) :: msg
55 
56 ! *********************************************************************
57 
58  kxc_available=.false.
59 
60  if (ixc>=0) then
61    kxc_available=(ixc/=16.and.ixc/=17.and.ixc/=26.and.ixc/=27)
62    if (.not.kxc_available) then
63      write(msg,'(a,i0,3a)') &
64 &     'The selected XC functional (ixc=',ixc,')',ch10,&
65 &     'does not provide Kxc (dVxc/drho) !'
66    end if
67  else if (ixc==-406.or.ixc==-427.or.ixc==-428.or.ixc==-456)then 
68    kxc_available=.true.
69  else ! ixc<0 and not one of the allowed hybrids
70    kxc_available=libxc_functionals_has_kxc()
71    if (.not.kxc_available) then
72      write(msg,'(a,i0,7a)') &
73 &     'The selected XC functional (ixc=',ixc,'):',ch10,&
74 &     '   <<',trim(libxc_functionals_fullname()),'>>',ch10,&
75 &     'does not provide Kxc (dVxc/drho) !'
76    end if
77  end if
78 
79  if (.not.kxc_available) then
80    write(msg,'(7a)') trim(msg),ch10,&
81 &   'However, with the current input options, ABINIT needs Kxc.',ch10,&
82 &   '>Possible action:',ch10,&
83 &   'Change the XC functional in psp file or input file.'
84    if (optdriver==0) then
85      write(msg,'(13a)') trim(msg),ch10,&
86 &     '>Possible action (2):',ch10,&
87 &     'If you are using density mixing for the SCF cycle',ch10,&
88 &     '(iscf>=10, which is the default for PAW),',ch10,&
89 &     'change to potential mixing (iscf=7, for instance).',ch10,&
90 &     '>Possible action (3):',ch10,&
91 &     'Switch to another value of densfor_pred (=5, for instance).'
92    end if
93    MSG_ERROR(msg)
94  end if
95 
96 end subroutine check_kxc

TABLE OF CONTENTS

ABINIT/check_kxc [ Functions ]