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ABINIT/m_pseudo_pwscf [ Modules ]

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NAME

  m_pseudo_pwscf

FUNCTION

COPYRIGHT

  Copyright (C) 2008-2022 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 .

SOURCE

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