def write(self, name=None):
today = datetime.date.today()
out = InpContent(name)
out.write('Goedecker pseudopotential for %s\n' % \
qtk.Z2n(self.param['Z']))
out.write(' %2d %2d %s ! Z, ZV, date(ddmmyy)\n' %\
(self.param['Z'], self.param['ZV'], today.strftime('%d%m%y')))
out.write(' %d %s 2 0 2002 0 ! xc:%s\n' %\
(type_dict[self.setting['type']],
xc_dict[self.param['xc']],
self.param['xc']))
out.write(' %12.8f %3d' % (self.param['r_loc'], self.param['Cn']))
for i in range(self.param['Cn']):
out.write(' % 12.8f' % self.param['Ci'][i])
out.write(' ! rloc, #C, C[i]')
out.write('\n %d\n' % self.param['l_max'])
for i in range(len(self.param['r_nl'])):
r_nl = self.param['r_nl'][i]
h_ij = self.param['h_ij'][i]
out.write(' %12.8f %3d' % (r_nl, len(h_ij)))
if len(h_ij) > 0:
for j in range(len(h_ij)):
if j > 0:
out.write('%19s' % '')
for k in range(j, len(h_ij)):
out.write(' % 12.8f' % h_ij[j][k])
if j == 0:
out.write(' ! h_ij\n')
else:
out.write('\n')
else:
out.write(' % 12.8f\n' % 0)
if self.param['r_nl'] > 0:
for j in range(len(h_ij)):
out.write('%19s' % '')
for k in range(j, len(h_ij)):
out.write(' % 12.8f' % 0.0)
if j == 0:
out.write(' ! abinit k_ij\n')
else:
out.write('\n')
if self.setting['type'] == 'nlcc':
out.write(' %12.8f %12.8f' %\
(self.param['rcore'], self.param['qcore']))
out.close()
def write(self, name=None):
today = datetime.date.today()
out = InpContent(name)
out.write('Goedecker pseudopotential for %s\n' % \
qtk.Z2n(self.param['Z']))
out.write(' %2d %2d %s ! Z, ZV, date(ddmmyy)\n' %\
(self.param['Z'], self.param['ZV'], today.strftime('%d%m%y')))
out.write(' %d %s 2 0 2002 0 ! xc:%s\n' %\
(type_dict[self.setting['type']],
xc_dict[self.param['xc']],
self.param['xc']))
out.write(' %12.8f %3d' % (self.param['r_loc'], self.param['Cn']))
for i in range(self.param['Cn']):
out.write(' % 12.8f' % self.param['Ci'][i])
out.write(' ! rloc, #C, C[i]')
out.write('\n %d\n' % self.param['l_max'])
for i in range(len(self.param['r_nl'])):
r_nl = self.param['r_nl'][i]
h_ij = self.param['h_ij'][i]
out.write(' %12.8f %3d' % (r_nl, len(h_ij)))
if len(h_ij) > 0:
for j in range(len(h_ij)):
if j > 0:
out.write('%19s' % '')
for k in range(j, len(h_ij)):
out.write(' % 12.8f' % h_ij[j][k])
if j == 0:
out.write(' ! h_ij\n')
else:
out.write('\n')
else:
out.write(' % 12.8f\n' % 0)
if self.param['r_nl'] > 0:
for j in range(len(h_ij)):
out.write('%19s' % '')
for k in range(j, len(h_ij)):
out.write(' % 12.8f' % 0.0)
if j == 0:
out.write(' ! abinit k_ij\n')
else:
out.write('\n')
if self.setting['type'] == 'nlcc':
out.write(' %12.8f %12.8f' %\
(self.param['rcore'], self.param['qcore']))
out.close()
def write(self, name=None):
out = InpContent(name)
out.write('&ATOM\n')
out.write(' Z = %4.2f\n' % self.param['Z'])
out.write(' ZV = %4.2f\n' % self.param['ZV'])
out.write(' XC = %04d %12.10f\n'\
% (xc_dict[self.param['xc']], xc_dict['factor']))
out.write(' TYPE = NORMCONSERVING GOEDECKER\n')
out.write('&END\n')
out.write('&INFO\n')
out.write(' %s\n' % self.info)
out.write('&END\n')
out.write('&POTENTIAL\n')
out.write(' GOEDECKER\n')
out.write(' %-33d LMAX\n' % self.param['l_max'])
out.write(' %12.9f%25s\n' % (self.param['r_loc'], 'RC'))
out.write(' %d ' % self.param['Cn'])
for c in self.param['Ci']:
out.write(' %12.9f ' % c)
for i in range(len(self.param['h_ij'])):
h_ij = self.param['h_ij'][i]
r_nl = self.param['r_nl'][i]
elem = []
for j in range(len(h_ij)):
for k in range(j, len(h_ij)):
elem.append(h_ij[k, j])
#upper = [list(v) for v in np.triu(h_ij)]
#elem = [e for v in upper for e in v if e]
out.write('\n% 15.9f %2d' % (r_nl, len(h_ij)))
for e in elem:
out.write(' %12.9f' % e)
out.write('\n&END')
out.close()
def write(self, name=None):
out = InpContent(name)
out.write('&ATOM\n')
out.write(' Z = %4.2f\n' % self.param['Z'])
out.write(' ZV = %4.2f\n' % self.param['ZV'])
out.write(' XC = %04d %12.10f\n'\
% (xc_dict[self.param['xc']], xc_dict['factor']))
out.write(' TYPE = NORMCONSERVING GOEDECKER\n')
out.write('&END\n')
out.write('&INFO\n')
out.write(' %s\n' % self.info)
out.write('&END\n')
out.write('&POTENTIAL\n')
out.write(' GOEDECKER\n')
out.write(' %-33d LMAX\n' % self.param['l_max'])
out.write(' %12.9f%25s\n' % (self.param['r_loc'], 'RC'))
out.write(' %d ' % self.param['Cn'])
for c in self.param['Ci']:
out.write(' %12.9f ' % c)
for i in range(len(self.param['h_ij'])):
h_ij = self.param['h_ij'][i]
r_nl = self.param['r_nl'][i]
elem = []
for j in range(len(h_ij)):
for k in range(j, len(h_ij)):
elem.append(h_ij[k, j])
#upper = [list(v) for v in np.triu(h_ij)]
#elem = [e for v in upper for e in v if e]
out.write('\n% 15.9f %2d' % (r_nl, len(h_ij)))
for e in elem:
out.write(' %12.9f' % e)
out.write('\n&END')
out.close()