defs.py
def import_l_qij(self):
        """ import Q_int for all ground-state atoms in the supercell """
        para    = self.para
        scf     = self.scf
        para.print('  {0:6}{1:<30}{2:<20}'.format('Kind', 'UPF', 'Beta L'))
        # Import l and qij for each species of atom
        for i in range(self.nspecies): 
            pseudo_fname = scf.tmp_iptblk['TMP_PSEUDO_DIR'] + '/' + self.atomic_species[i][1]
            l, qij, errmsg = read_qij_from_upf(pseudo_fname)
            # para.print(l) # debug
            # para.print(qij) # debug
            if errmsg:
                para.error('read_qij_from_upf: {0}'.format(errmsg))
            # print out PAW atom information
            para.print('  {0:6}{1:<30}{2:<20}'.format(self.atomic_species[i][0], self.atomic_species[i][1], str(l).strip('[]')))
            self.l.append(l)
            self.qij.append(qij)
            # Calculate # projectors for each kind of atom
            self.nprojs.append(sum([2 * _ + 1 for _ in l]))
        # Calculate total # of projectors in the system
        self.iproj2atom = []
        for i in range(self.natom):
            nproj = self.nprojs[self.ind[self.atomic_pos[i][0]]]
            self.nproj += nproj
            # Find which atom each projector belongs to
            self.iproj2atom += [i] * nproj 
        para.print('  number of projectors = {0}'.format(self.nproj))
 import Q_int for all ground-state atoms in the supercell 
import Q_int for all ground-state atoms in the supercell
import Q_int for all ground - state atoms in the supercell
def import_l_qij(self):
        para    = self.para
        scf     = self.scf
        para.print('  {0:6}{1:<30}{2:<20}'.format('Kind', 'UPF', 'Beta L'))
        for i in range(self.nspecies): 
            pseudo_fname = scf.tmp_iptblk['TMP_PSEUDO_DIR'] + '/' + self.atomic_species[i][1]
            l, qij, errmsg = read_qij_from_upf(pseudo_fname)
            if errmsg:
                para.error('read_qij_from_upf: {0}'.format(errmsg))
            para.print('  {0:6}{1:<30}{2:<20}'.format(self.atomic_species[i][0], self.atomic_species[i][1], str(l).strip('[]')))
            self.l.append(l)
            self.qij.append(qij)
            self.nprojs.append(sum([2 * _ + 1 for _ in l]))
        self.iproj2atom = []
        for i in range(self.natom):
            nproj = self.nprojs[self.ind[self.atomic_pos[i][0]]]
            self.nproj += nproj
            self.iproj2atom += [i] * nproj 
        para.print('  number of projectors = {0}'.format(self.nproj))
def import_l_qij ( self ) : para = self . para scf = self . scf para . print ( '  {0:6}{1:<30}{2:<20}' . format ( 'Kind' , 'UPF' , 'Beta L' ) ) for i in range ( self . nspecies ) : pseudo_fname = scf . tmp_iptblk [ 'TMP_PSEUDO_DIR' ] + '/' + self . atomic_species [ i ] [ 1 ] l , qij , errmsg = read_qij_from_upf ( pseudo_fname ) if errmsg : para . error ( 'read_qij_from_upf: {0}' . format ( errmsg ) ) para . print ( '  {0:6}{1:<30}{2:<20}' . format ( self . atomic_species [ i ] [ 0 ] , self . atomic_species [ i ] [ 1 ] , str ( l ) . strip ( '[]' ) ) ) self . l . append ( l ) self . qij . append ( qij ) self . nprojs . append ( sum ( [ 2 * _ + 1 for _ in l ] ) ) self . iproj2atom = [ ] for i in range ( self . natom ) : nproj = self . nprojs [ self . ind [ self . atomic_pos [ i ] [ 0 ] ] ] self . nproj += nproj self . iproj2atom += [ i ] * nproj para . print ( '  number of projectors = {0}' . format ( self . nproj ) )
import Q_int for all ground-state atoms in the supercell
import Q_int for all ground - state atoms in the supercell
""" import Q_int for all ground-state atoms in the supercell """ # Import l and qij for each species of atom # para.print(l) # debug # para.print(qij) # debug # print out PAW atom information # Calculate # projectors for each kind of atom # Calculate total # of projectors in the system # Find which atom each projector belongs to
self