mirror of https://gitlab.com/QEF/q-e.git
110 lines
3.8 KiB
Fortran
110 lines
3.8 KiB
Fortran
!
|
|
! Copyright (C) 2001-2007 Quantum-ESPRESSO 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 .
|
|
!
|
|
#include "f_defs.h"
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine allocate_nlpot
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! This routine computes the dimension of the Hamiltonian matrix and
|
|
! allocates arrays containing the non-local part of the pseudopotential
|
|
!
|
|
! It computes the following global quantities:
|
|
!
|
|
! ngk ! number of plane waves (for each k point)
|
|
! npwx ! maximum number of plane waves
|
|
! nkb ! number of beta functions for the solid
|
|
! nqx ! number of points of the interpolation table
|
|
! nh ! number of beta functions for each atom type
|
|
! nhm ! maximum number of different beta functions
|
|
! nbetam ! maximum number of beta functions
|
|
!
|
|
!
|
|
USE ions_base, ONLY : nat, nsp, ityp
|
|
USE cell_base, ONLY : tpiba2
|
|
USE cellmd, ONLY : cell_factor
|
|
USE gvect, ONLY : ngm, gcutm, ecutwfc, g
|
|
USE klist, ONLY : xk, wk, ngk, nks, xqq
|
|
USE lsda_mod, ONLY : nspin
|
|
USE ldaU, ONLY : Hubbard_lmax
|
|
USE scf, ONLY : rho
|
|
USE noncollin_module, ONLY : noncolin
|
|
USE wvfct, ONLY : npwx, npw, igk, g2kin
|
|
USE us, ONLY : qrad, tab, tab_d2y, tab_at, dq, nqx, &
|
|
nqxq, spline_ps
|
|
USE uspp, ONLY : indv, nhtol, nhtolm, ijtoh, qq, dvan, deeq, vkb, &
|
|
nkb, nkbus, nhtoj, becsum, qq_so, dvan_so, deeq_nc
|
|
USE uspp_param, ONLY : upf, lmaxq, lmaxkb, nh, nhm, nbetam
|
|
USE spin_orb, ONLY : lspinorb, fcoef
|
|
USE paw_variables, ONLY : okpaw
|
|
!
|
|
implicit none
|
|
!
|
|
! a few local variables
|
|
!
|
|
integer :: nt, na, nb, nwfcm
|
|
! counters on atom type, atoms, beta functions
|
|
!
|
|
! calculate number of PWs for all kpoints
|
|
!
|
|
allocate (ngk( nks ))
|
|
!
|
|
call n_plane_waves (ecutwfc, tpiba2, nks, xk, g, ngm, npwx, ngk)
|
|
!
|
|
! igk relates the index of PW k+G to index in the list of G vector
|
|
!
|
|
allocate (igk( npwx ), g2kin ( npwx ) )
|
|
!
|
|
! Note: computation of the number of beta functions for
|
|
! each atomic type and the maximum number of beta functions
|
|
! and the number of beta functions of the solid has been
|
|
! moved to init_run.f90 : pre_init()
|
|
!
|
|
allocate (indv( nhm, nsp))
|
|
allocate (nhtol(nhm, nsp))
|
|
allocate (nhtolm(nhm, nsp))
|
|
allocate (nhtoj(nhm, nsp))
|
|
allocate (ijtoh(nhm, nhm, nsp))
|
|
allocate (deeq( nhm, nhm, nat, nspin))
|
|
if (noncolin) then
|
|
allocate (deeq_nc( nhm, nhm, nat, nspin))
|
|
endif
|
|
allocate (qq( nhm, nhm, nsp))
|
|
if (lspinorb) then
|
|
allocate (qq_so(nhm, nhm, 4, nsp))
|
|
allocate (dvan_so( nhm, nhm, nspin, nsp))
|
|
allocate (fcoef(nhm,nhm,2,2,nsp))
|
|
else
|
|
allocate (dvan( nhm, nhm, nsp))
|
|
endif
|
|
!
|
|
nqxq = INT( ( (sqrt(gcutm) + sqrt(xqq(1)**2 + xqq(2)**2 + xqq(3)**2) ) &
|
|
/ dq + 4) * cell_factor )
|
|
lmaxq = 2*lmaxkb+1
|
|
!
|
|
if (lmaxq > 0) allocate (qrad( nqxq, nbetam*(nbetam+1)/2, lmaxq, nsp))
|
|
if (nkb > 0) allocate (vkb( npwx, nkb))
|
|
allocate (becsum( nhm * (nhm + 1)/2, nat, nspin))
|
|
!
|
|
! Calculate dimensions for array tab (including a possible factor
|
|
! coming from cell contraction during variable cell relaxation/MD)
|
|
!
|
|
nqx = INT( (sqrt (ecutwfc) / dq + 4) * cell_factor )
|
|
|
|
allocate (tab( nqx , nbetam , nsp))
|
|
|
|
! d2y is for the cubic splines
|
|
if (spline_ps) allocate (tab_d2y( nqx , nbetam , nsp))
|
|
|
|
nwfcm = MAXVAL ( upf(1:nsp)%nwfc )
|
|
allocate (tab_at( nqx , nwfcm , nsp))
|
|
|
|
return
|
|
end subroutine allocate_nlpot
|
|
|