defs.py
def input_sij(self):
        """ 
        input the atomic overlap term sij

        There should be one sij file for one UPF file of each excited atom.
        For example:
        O.pbe-van-yufengl-1s1.sij => O.pbe-van-yufengl-1s1.UPF
        So we would need to look for sij for a given UPF
        """
        scf = self.scf
        para = self.para
        if self.x >= 0: # if there exists an excited atom
            fname = self.atomic_species[self.xs][1]
            fname = scf.tmp_iptblk['TMP_PSEUDO_DIR'] + '/' + os.path.splitext(fname)[0] + '.sij'
            try:
                fh = open(fname, 'r')
            except IOError:
                para.error('cannot open sij file: {0}'.format(fname))
            for line in fh:
                self.sij.append([float(_) for _ in line.split()])
            fh.close()
            para.print('  Sij imported from {0}'.format(fname))
            # para.print('sij = ' + str(self.sij)) # debug
 
        input the atomic overlap term sij

        There should be one sij file for one UPF file of each excited atom.
        For example:
        O.pbe-van-yufengl-1s1.sij => O.pbe-van-yufengl-1s1.UPF
        So we would need to look for sij for a given UPF
        
input the atomic overlap term sij
There should be one sij file for one UPF file of each excited atom.
input the atomic overlap term sij There should be one sij file for one UPF file of each excited atom .
def input_sij(self):
        scf = self.scf
        para = self.para
        if self.x >= 0: 
            fname = self.atomic_species[self.xs][1]
            fname = scf.tmp_iptblk['TMP_PSEUDO_DIR'] + '/' + os.path.splitext(fname)[0] + '.sij'
            try:
                fh = open(fname, 'r')
            except IOError:
                para.error('cannot open sij file: {0}'.format(fname))
            for line in fh:
                self.sij.append([float(_) for _ in line.split()])
            fh.close()
            para.print('  Sij imported from {0}'.format(fname))
def input_sij ( self ) : scf = self . scf para = self . para if self . x >= 0 : fname = self . atomic_species [ self . xs ] [ 1 ] fname = scf . tmp_iptblk [ 'TMP_PSEUDO_DIR' ] + '/' + os . path . splitext ( fname ) [ 0 ] + '.sij' try : fh = open ( fname , 'r' ) except IOError : para . error ( 'cannot open sij file: {0}' . format ( fname ) ) for line in fh : self . sij . append ( [ float ( _ ) for _ in line . split ( ) ] ) fh . close ( ) para . print ( '  Sij imported from {0}' . format ( fname ) )
input the atomic overlap term sij
There should be one sij file for one UPF file of each excited atom.
input the atomic overlap term sij There should be one sij file for one UPF file of each excited atom .
""" 
        input the atomic overlap term sij

        There should be one sij file for one UPF file of each excited atom.
        For example:
        O.pbe-van-yufengl-1s1.sij => O.pbe-van-yufengl-1s1.UPF
        So we would need to look for sij for a given UPF
        """ # if there exists an excited atom # para.print('sij = ' + str(self.sij)) # debug
self