TABLE OF CONTENTS
ABINIT/m_pseudo_pwscf [ Modules ]
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