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ABINIT/m_pseudo_pwscf [ Modules ]

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NAME

  m_pseudo_pwscf

FUNCTION

COPYRIGHT

  Copyright (C) 2008-2018 ABINIT group (MVer)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

PARENTS

SOURCE

18 #if defined HAVE_CONFIG_H
19 #include "config.h"
20 #endif
21 
22 module pseudo_pwscf
23 
24   implicit none
25   !
26   ! All variables to be read from the UPF file
27   ! (UPF = unified pseudopotential format)
28   !
29   integer ,parameter :: npsx = 6
30   ! npsx  : maximum number of different pseudopotentials
31   integer, parameter :: lmaxx  = 3, nchix  = 6, ndm = 2000
32   ! lmaxx : maximum non local angular momentum in PP      
33   ! nchix : maximum number of atomic wavefunctions per PP
34   ! ndm   : maximum number of points in the radial mesh
35   integer, parameter :: nbrx = 8, lqmax = 5, nqfx = 8
36   ! nbrx  : maximum number of beta functions         
37   ! lqmax : maximum number of angular momentum of Q  
38   ! nqfx  : maximum number of coefficients in Q smoothing
39   !
40   ! pp_header
41   character (len=80):: generated, date_author, comment
42   character (len=2) :: psd(npsx), pseudotype
43   character (len=20):: dft(npsx)
44   integer :: lmax(npsx), mesh(npsx), nbeta(npsx), ntwfc(npsx)
45   logical :: nlcc(npsx), isus(npsx)
46   real(8) :: zp(npsx), ecutrho, ecutwfc, etotps
47   real(8) :: oc(nchix,npsx)
48   character(len=2) :: els(nchix,npsx)
49   integer :: lchi(nchix,npsx)
50   !
51   ! pp_mesh
52   real(8) :: r(ndm,npsx), rab(ndm,npsx)
53   !   pp_nlcc
54   real(8) :: rho_atc(ndm,npsx)
55   !
56   ! pp_local
57   real(8) ::  vloc0(ndm,npsx)
58   !
59   ! pp_nonlocal
60   ! pp_beta
61   real(8) :: betar(ndm, nbrx, npsx)
62   integer :: lll(nbrx,npsx), ikk2(nbrx,npsx)  
63   ! pp_dij
64   real(8) :: dion(nbrx,nbrx,npsx)
65   ! pp_qij
66   integer ::  nqf(npsx), nqlc(npsx)
67   real(8) :: rinner(lqmax,npsx), qqq(nbrx,nbrx,npsx), &
68        qfunc(ndm,nbrx,nbrx,npsx)
69   ! pp_qfcoef
70   real(8) :: qfcoef(nqfx,lqmax,nbrx,nbrx,npsx)
71   !
72   ! pp_pswfc
73   real(8) :: chi(ndm,nchix,npsx)
74   !
75   ! pp_rhoatom
76   real(8) :: rho_at(ndm,npsx)
77 
78 end module pseudo_pwscf