#
from __future__ import annotations
import numpy as np
import os
from EPWpy.utilities.check_util import datatyp
from EPWpy.structure.lattice import Lattice
[docs]
class WriteAbinitFiles:
"""
** This class performs QE file writing
**
** This is mostly an internally used class
and should not be called externally
**
"""
def __init__(self, abinit_params):
self.control = abinit_params['control']
self.cell = abinit_params['cell']
self.atom = abinit_params['atom']
self.band = abinit_params['band']
self.kpoints = abinit_params['kpoints']
self.electron = abinit_params['electron']
self.pseudo = abinit_params['pseudo']
self.common = abinit_params['common']
[docs]
def write_abi(self,name='scf'):
forbidden_keys = ['ngkpt','shiftk',None,'pseudo']
with open(str(name)+'.abi','w') as f:
for key in self.control.keys():
if (self.control[key] != None):
f.write(str(key)+' '+str(self.control[key]))
f.write('\n')
f.write(f'acell {self.cell["acell"]}\n')
f.write('rprim ')
for i in range(len(np.array(self.cell['rprim'])[:,0])):
for j in range(len(np.array(self.cell['rprim'])[0,:])):
f.write(str(np.array(self.cell['rprim'])[i,j])+ ' ')
f.write('\n')
f.write(' ')
f.write('\n')
f.write(f'ntypat {self.atom["ntypat"]}\n')
f.write(f'znucl ')
for i in range(len(self.atom['znucl'])):
f.write(str(self.atom['znucl'][i]))
f.write(' ')
f.write('\n')
f.write(f'natom {self.atom["natom"]}\n')
f.write('typat ')
for i in range(len(self.atom['typat'])):
f.write(str(self.atom['typat'][i]))
f.write(' ')
f.write('\n')
f.write(f'{self.atom["type"]} \n')
f.write(' ')
for i in range(len(self.atom["atomic_pos"][:,0])):
for j in range(3):
f.write(str(self.atom["atomic_pos"][i,j]))
f.write(' ')
f.write('\n')
f.write(' ')
for key in self.band.keys():
if (self.band[key] != None):
f.write(str(key)+' '+str(self.band[key]))
f.write('\n')
f.write(f'ngkpt {self.kpoints["ngkpt"]}\n')
for key in self.kpoints.keys():
if (key not in forbidden_keys):
if (self.kpoint[key] != None):
f.write(str(key)+' '+str(self.kpoints[key]))
f.write('\n')
if ('shiftk' in self.kpoints.keys()):
f.write(f'shiftk ')
for i in range(len(self.kpoints["shiftk"][:,0])):
for j in range(3):
f.write(self.kpoints["shiftk"][i,j])
f.write(' ')
f.write('\n')
f.write(' ')
for key in self.electron.keys():
if (self.electron[key] != None):
f.write(str(key)+' '+str(self.electron[key]))
f.write('\n')
for key in self.common.keys():
if (datatyp(self.common[key]) == 'array'):
f.write(f'{key} ')
for i in range(len(self.common[key][:,0])):
for j in range(len(self.common[key][0,:])):
f.write(str(self.common[key][i,j]))
f.write(' ')
f.write('\n')
f.write(' ')
f.write('\n')
else:
f.write(str(key)+' '+str(self.common[key]))
f.write('\n')
for key in self.pseudo.keys():
if (key not in forbidden_keys):
data = self.pseudo[key]
f.write(f'{key} \"{data}\"')
f.write('\n')
f.write('pseudos \"')
for i in range(int(self.atom['ntypat'])):
f.write(' ')
f.write(self.pseudo['pseudo'][i])
f.write(' \"')
f.close()
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def write_ph(self, name='ph'):
prefix=self.prefix.replace('\'','')
self.ph_params['fildyn']='\''+str(prefix)+'.dyn\''
with open(str(name)+'.in','w') as f:
f.write('&inputph\n')
for key in self.ph_params.keys():
f.write(str(key)+' = '+str(self.ph_params[key]))
f.write('\n')
f.write('\n')
f.write('/\n')
if (len(self.ph_qpoints) != 0):
nqs = self.ph_qpoints['nqs']
f.write(f'{nqs}\n')
for i in range(len(self.ph_qpoints['qpoints'])):
for j in range(len(np.array(self.ph_qpoints['qpoints'])[i,:])):
f.write(str(np.array(self.ph_qpoints['qpoints'])[i,j]))
f.write(' ')
f.write('\n')
f.close()
[docs]
def write_q2r(self, name='q2r'):
with open(str(name)+'.in','w') as f:
f.write('&input\n')
for key in self.q2r_params.keys():
f.write(str(key)+' = '+str(self.q2r_params[key]))
f.write('\n')
f.write('/')
f.close()
[docs]
def write_bands(self, bands=None, name='bands'):
if bands is None:
bands = {}
with open(str(name)+'.in','w') as f:
f.write('&BANDS\n')
for key in self.pw_bands.keys():
if(key not in bands.keys()):
f.write(str(key)+' = '+str(self.pw_bands[key]))
f.write('\n')
for key in bands.keys():
f.write(str(key)+' = '+str(bands[key]))
f.write('\n')
f.write('/')
[docs]
def write_nscf2supercond(self, nscf2supercond=None, name='nscf2supercond'):
if nscf2supercond is None:
nscf2supercond = {}
with open(str(name)+'.in','w') as f:
f.write('&BANDS\n')
for key in self.nscf_supercond.keys():
if(key not in nscf2supercond.keys()):
f.write(str(key)+' = '+str(self.nscf_supercond[key]))
f.write('\n')
for key in nscf2supercond.keys():
f.write(str(key)+' = '+str(nscf2supercond[key]))
f.write('\n')
f.write('/')
def write_matdyn(self, matdyn=None, name='matdyn'):
if matdyn is None:
matdyn = {}
with open(str(name)+'.in','w') as f:
f.write('&input\n')
for key in self.matdyn_input.keys():
if (key not in matdyn.keys()):
if(key=='mass'):
for i in range(len(self.matdyn_input[key])):
f.write('amass('+str(i+1)+') = '+str(self.matdyn_input[key][i]))
f.write('\n')
else:
f.write(str(key)+' = '+str(self.matdyn_input[key]))
f.write('\n')
for key in matdyn.keys():
f.write(str(key)+' = '+str(matdyn[key]))
f.write('\n')
f.write('/\n')
if ('dos' not in matdyn or matdyn['dos'] == '.false.'):
f.write(str(len(self.matdyn_kpoints['kpoints'])))
f.write('\n')
for i in range(len(self.matdyn_kpoints['kpoints'])):
for j in range(len(np.array(self.matdyn_kpoints['kpoints'])[i,:])):
f.write(str(np.array(self.matdyn_kpoints['kpoints'])[i,j]))
f.write(' ')
f.write('\n')
f.close()
def write_phdos(self, phdos=None, name='phdos'):
if phdos is None:
phdos = {}
with open(str(name)+'.in','w') as f:
f.write('&input\n')
for key in self.phdos_input.keys():
if (key not in phdos.keys()):
if(key=='mass'):
for i in range(len(self.phdos_input[key])):
f.write('amass('+str(i+1)+') = '+str(self.phdos_input[key][i]))
f.write('\n')
else:
f.write(str(key)+' = '+str(self.phdos_input[key]))
f.write('\n')
for key in phdos.keys():
f.write(str(key)+' = '+str(phdos[key]))
f.write('\n')
f.write('/\n')
f.close()
def write_dos(self, dos=None, name='dos'):
if dos is None:
dos = {}
with open(str(name)+'.in','w') as f:
f.write('&dos\n')
for key in self.dos_input.keys():
if (key not in dos.keys()):
f.write(str(key)+' = '+str(self.dos_input[key]))
f.write('\n')
for key in dos.keys():
f.write(str(key)+' = '+str(dos[key]))
f.write('\n')
f.write('/\n')
f.close()
def write_pdos(self, pdos=None, name='pdos'):
if pdos is None:
pdos = {}
with open(str(name)+'.in','w') as f:
f.write('&projwfc\n')
for key in self.pdos_input.keys():
if (key not in pdos.keys()):
f.write(str(key)+' = '+str(self.pdos_input[key]))
f.write('\n')
for key in pdos.keys():
f.write(str(key)+' = '+str(pdos[key]))
f.write('\n')
f.write('/\n')
f.close()
[docs]
def write_matdyn(self, matdyn=None, name='matdyn'):
if matdyn is None:
matdyn = {}
with open(str(name)+'.in','w') as f:
f.write('&input\n')
for key in self.matdyn_input.keys():
if (key not in matdyn.keys()):
if(key=='mass'):
for i in range(len(self.matdyn_input[key])):
f.write('amass('+str(i+1)+') = '+str(self.matdyn_input[key][i]))
f.write('\n')
else:
f.write(str(key)+' = '+str(self.matdyn_input[key]))
f.write('\n')
for key in matdyn.keys():
f.write(str(key)+' = '+str(matdyn[key]))
f.write('\n')
f.write('/\n')
if ('dos' not in matdyn or matdyn['dos'] == '.false.'):
f.write(str(len(self.matdyn_kpoints['kpoints'])))
f.write('\n')
for i in range(len(self.matdyn_kpoints['kpoints'])):
for j in range(len(np.array(self.matdyn_kpoints['kpoints'])[i,:])):
f.write(str(np.array(self.matdyn_kpoints['kpoints'])[i,j]))
f.write(' ')
f.write('\n')
f.close()
[docs]
def write_phdos(self, phdos=None, name='phdos'):
if phdos is None:
phdos = {}
with open(str(name)+'.in','w') as f:
f.write('&input\n')
for key in self.phdos_input.keys():
if (key not in phdos.keys()):
if(key=='mass'):
for i in range(len(self.phdos_input[key])):
f.write('amass('+str(i+1)+') = '+str(self.phdos_input[key][i]))
f.write('\n')
else:
f.write(str(key)+' = '+str(self.phdos_input[key]))
f.write('\n')
for key in phdos.keys():
f.write(str(key)+' = '+str(phdos[key]))
f.write('\n')
f.write('/\n')
f.close()
[docs]
def write_dos(self, dos=None, name='dos'):
if dos is None:
dos = {}
with open(str(name)+'.in','w') as f:
f.write('&dos\n')
for key in self.dos_input.keys():
if (key not in dos.keys()):
f.write(str(key)+' = '+str(self.dos_input[key]))
f.write('\n')
for key in dos.keys():
f.write(str(key)+' = '+str(dos[key]))
f.write('\n')
f.write('/\n')
f.close()
[docs]
def write_pdos(self, pdos=None, name='pdos'):
if pdos is None:
pdos = {}
with open(str(name)+'.in','w') as f:
f.write('&projwfc\n')
for key in self.pdos_input.keys():
if (key not in pdos.keys()):
f.write(str(key)+' = '+str(self.pdos_input[key]))
f.write('\n')
for key in pdos.keys():
f.write(str(key)+' = '+str(pdos[key]))
f.write('\n')
f.write('/\n')
f.close()
[docs]
def write_zg(self, name='zg'):
with open(str(name)+'.in','w') as f:
f.write('&input\n')
for key in self.zg_inputzg.keys():
f.write(str(key)+' = '+str(self.zg_inputzg[key]))
f.write('\n')
f.write('/\n')
if (len(self.zg_inputazg) > 0):
f.write('&A_ZG\n')
for key in self.zg_inputazg.keys():
f.write(str(key)+' = '+str(self.zg_inputazg[key]))
f.write('\n')
f.write('/')
f.close()
[docs]
def write_eps(self, name='eps'):
with open(str(name)+'.in','w') as f:
f.write('&inputpp\n')
for key in self.eps_inputpp.keys():
f.write(str(key)+' = '+str(self.eps_inputpp[key]))
f.write('\n')
f.write('/\n')
f.write('&energy_grid\n')
for key in self.eps_energy_grid.keys():
f.write(str(key)+' = '+str(self.eps_energy_grid[key]))
f.write('\n')
f.write('/')
f.close()
[docs]
def write_epw(self, name='epw'):
# print(os.getcwd(),name)
with open(str(name)+'.in', 'w') as f:
f.write('&inputepw')
f.write('\n')
for key in self.epw_params.keys():
if (datatyp(self.epw_params[key]) != None):
if (key == 'mass'):
for i in range(len(self.epw_params[key])):
f.write('amass('+str(i+1)+') = '+str(self.epw_params[key][i]))
f.write('\n')
elif (key == 'wdata'):
for i in range(len(self.epw_params[key])):
f.write(f'wdata({i+1}) = ')
f.write(f'\'{self.epw_params[key][i]}\'')
f.write('\n')
elif (key == 'proj'):
for i in range(len(self.epw_params[key])):
f.write('proj('+str(i+1)+') = '+self.epw_params[key][i])
f.write('\n')
else:
if (self.epw_params[key] !=None):
f.write(str(key)+' = '+str(self.epw_params[key]))
f.write('\n')
#else:
# print(datatyp(self.epw_params[key]), key, self.epw_params[key], type(self.epw_params[key]))
f.write('/\n')
f.close()
[docs]
def write_wann(self, name='.win'):
prefix=self.prefix.replace('\'','')
with open(prefix+'.'+name,'w') as f:
for key in self.wannier_params.keys():
if(key == 'projections'):
if(self.wannier_params['projections'] !='auto_projections'):
f.write('begin projections\n')
for proj in self.wannier_params['projections']:
for data in (np.array(proj).astype(str)):
f.write(str(data)+' ')
f.write('\n')
f.write('end projections\n')
else:
f.write('projections = auto_projections')
self.wannier_params['scdm_proj']='.true.'
elif(key == 'atomic_positions'):
f.write('begin atoms_frac\n')
for i in range(len(self.wannier_params['atomic_positions'][:,0])):
f.write(self.pw_atomic_positions['atoms'][i]+' ')
for j in range(3):
f.write(str(self.wannier_params['atomic_positions'][i,j])+' ')
f.write('\n')
f.write('end atoms_frac\n\n')
elif(key == 'kpoints'):
f.write('mp_grid : ')
for nk in self.grid:
f.write(str(nk)+' ')
f.write('\n')
f.write('begin kpoints\n')
self.k = np.array(self.k)
for l in range(len(self.k[:,0])):
for j in self.k[l,:3]:
f.write(str(j)+' ')
f.write('\n')
f.write('end kpoints\n\n')
elif(key == 'cell_parameters'):
f.write('begin unit_cell_cart\n')
for i in range(len(self.wannier_params['cell_parameters'][:,0])):
for j in (self.wannier_params['cell_parameters'][i,:]):
f.write(str(j) + ' ')
f.write('\n')
f.write('end unit_cell_cart\n')
elif(key == 'string'):
for string in self.wannier_params[key]:
f.write(str(string)+'\n')
else:
f.write(str(key)+' = '+str(self.wannier_params[key]))
f.write('\n')
f.close()
with open(prefix+'.pw2wan','w') as f:
f.write('&inputpp\n')
f.write('prefix = '+str(self.prefix))
f.write('\n')
for key in self.pw2wann_params:
f.write(str(key)+' = '+str(self.pw2wann_params[key]))
f.write('\n')
f.write('/')
