def write_cube(self, index, fname, repeat=None, real=True):
"""Dump specified Wannier function to a cube file"""
from ase.io.cube import write_cube
# Default size of plotting cell is the one corresponding to k-points.
if repeat is None:
repeat = self.kptgrid
atoms = self.calc.get_atoms() * repeat
func = self.get_function(index, repeat)
# Handle separation of complex wave into real parts
if real:
if self.Nk == 1:
func *= np.exp(-1.j * np.angle(func.max()))
if 0: assert max(abs(func.imag).flat) < 1e-4
func = func.real
else:
func = abs(func)
else:
phase_fname = fname.split('.')
phase_fname.insert(1, 'phase')
phase_fname = '.'.join(phase_fname)
write_cube(phase_fname, atoms, data=np.angle(func))
func = abs(func)
write_cube(fname, atoms, data=func)
def main(inList, outFile, subtract=False):
#if output exists mv to .bak
if os.path.isfile(outFile):
print('ATTENTION: {:} exists, moving to *.bak'.format(outFile))
os.rename(outFile, outFile + '.bak')
cubeData = []
for inFile in inList:
if not os.path.isfile(inFile):
raise ValueError('File {:} does not exist'.format(inFile))
print(inFile)
with open(inFile) as f:
dct = read_cube(f)
cubeData.append(dct['data'].copy())
atoms = dct['atoms']
origin = dct['origin']
if subtract:
sumData = cubeData[0]
for i in range(1, len(cubeData)):
sumData = np.subtract(sumData, cubeData[i])
else:
sumData = np.sum(cubeData, axis=0)
with open(outFile, 'w') as f:
write_cube(f, atoms, data=sumData, origin=origin)
return
def get_rho_atom(CDFTSolver, origin):
""" Generate charge density for each atom
Attributes:
CDFTSolver (CDFTSolver)
origin (tuple): (x,y,z) coord; same as rhor.cube file; origin of volumetric data
give in Angstroms; gets converted to Bohr in program
"""
atoms_iter = CDFTSolver.sample.atoms # calculating requires pycdft-modified Atom type
atoms_write = CDFTSolver.sample.ase_cell # writing requires ASE Atom type
n = CDFTSolver.sample.n
omega = CDFTSolver.sample.omega
index = 1
for atom in atoms_iter:
rhoatom_g = CDFTSolver.sample.compute_rhoatom_g(atom)
rhoatom_r = (n / omega) * ifftn(rhoatom_g).real # FT G -> R
#rhoatom_r = (n / omega) * ifftn(rhoatom_g).real # FT G -> R
# write to cube file
rhoatom_r = parse(rhoatom_r, -1)
filname = "rhoatom_r_" + str(index) + ".cube"
fileobj = open(filname, "w")
write_cube(fileobj, atoms_write, rhoatom_r, origin=origin)
fileobj.close()
print(f"Generated rhoatom_r cube file for Atom {index}")
index += 1
print("Completed get_rho_atom")
def get_hirsh(CDFTSolver, origin):
""" Extract Hirschfeld weights for Charge constraint
Attributes:
CDFTSolver (CDFTSolver)
origin (tuple): (x,y,z) coord; same as rhor.cube file; origin of volumetric data;
give in Angstroms; gets converted to Bohr in program
"""
constraints = CDFTSolver.sample.constraints
index = 1
for c in constraints:
atoms_iter = CDFTSolver.sample.atoms # calculating requires pycdft-modified Atom type
atoms_write = CDFTSolver.sample.ase_cell # writing requires ASE Atom type
# write to cube file for visualizing
weights_dat = parse(c.w[0], -1)
filname = "hirshr" + str(index) + ".cube"
fileobj = open(filname, "w")
write_cube(fileobj, atoms_write, weights_dat, origin=origin)
fileobj.close()
print(f"Generated cube file for Constraint {index}.")
print("Completed Hirshfeld weight extraction!")
def write_cube(self, index, fname, repeat=None, real=True):
"""Dump specified Wannier function to a cube file"""
from ase.io.cube import write_cube
# Default size of plotting cell is the one corresponding to k-points.
if repeat is None:
repeat = self.kptgrid
atoms = self.calc.get_atoms() * repeat
func = self.get_function(index, repeat)
# Handle separation of complex wave into real parts
if real:
if self.Nk == 1:
func *= np.exp(-1.0j * np.angle(func.max()))
if 0:
assert max(abs(func.imag).flat) < 1e-4
func = func.real
else:
func = abs(func)
else:
phase_fname = fname.split(".")
phase_fname.insert(1, "phase")
phase_fname = ".".join(phase_fname)
write_cube(phase_fname, atoms, data=np.angle(func))
func = abs(func)
write_cube(fname, atoms, data=func)
def get_grad(CDFTSolver, origin):
r""" Extract gradient of Hirschfeld weights and charge density; both are calculated in calculation
of :math:`\nabla w(\bf{r})`
Attributes:
CDFTSolver (CDFTSolver)
origin (tuple): (x,y,z) coord; same as rhor.cube file; origin of volumetric data;
give in Angstroms; gets converted to Bohr in program
"""
constraints = CDFTSolver.sample.constraints
ic = 1
for c in constraints:
atoms_iter = CDFTSolver.sample.atoms # calculating requires pycdft-modified Atom type
atoms_write = CDFTSolver.sample.ase_cell # writing requires ASE Atom type
ia = 1
for atom in atoms_iter:
#w_grad, rho_grad_r,w_grad_part,rhopro_r = c.debug_w_grad_r(atom)
w_grad, rho_grad_r = c.debug_w_grad_r(atom)
# write to cube file for visualizing
# separate file for each cartesian direction
for icart in range(3):
w_grad_tmp = parse(w_grad[icart][0], -1)
rho_grad_r_tmp = parse(rho_grad_r[icart], -1)
fil1 = "w_grad_atom" + str(ia) + "_c" + str(ic) + "_i" + str(
icart) + ".cube"
fil2 = "rhoatom_grad_atom" + str(ia) + "_c" + str(
ic) + "_i" + str(icart) + ".cube"
fileobj = open(fil1, "w")
write_cube(fileobj, atoms_write, w_grad_tmp, origin=origin)
fileobj.close()
print(
f"Generated Hirshfeld wts cube file for Atom {ia}, constraint {ic}, dir {icart}"
)
fileobj = open(fil2, "w")
write_cube(fileobj, atoms_write, rho_grad_r_tmp, origin=origin)
fileobj.close()
ia += 1
ic += 1
print(
f"Generated charge density cube file for Atom {ia}, constraint {ic}, dir {icart}"
)
print("Completed extraction of grad quantities!")
def write_densities(self, outfilename):
"""Write electron and hole densities to cube files
outfilename Output file name"""
self.calculate()
name = outfilename+'_rho_e.cube'
write_cube(open(name, 'w'),
self.calc.get_atoms(),
data=self.rho_e)
name = outfilename+'_rho_h.cube'
write_cube(open(name, 'w'),
self.calc.get_atoms(),
data=self.rho_h)
def main():
"""Command line executable"""
if not argv[1].endswith('.cube'):
raise ValueError(argv[1])
rho_e, atoms = read_cube_data(open(argv[1], 'r'))
if not argv[2].endswith('.cube'):
raise ValueError(argv[2])
rho_h, atoms = read_cube_data(open(argv[2], 'r'))
drho = rho_h + rho_e
name = argv[1].split('.cube')[0]+'drho.cube'
write_cube(open(name, 'w'), atoms, data=drho)
def write_3D(self, bias, file, filetype=None):
"""Write the density as a 3D file.
Units: [e/A^3]"""
self.calculate_ldos(bias)
self.calc.wfs.kd.comm.sum(self.ldos)
ldos = self.gd.collect(self.ldos)
# print "write: integrated =", self.gd.integrate(self.ldos)
if mpi.rank != MASTER:
return
if filetype is None:
# estimate file type from name ending
filetype = file.split('.')[-1]
filetype.lower()
if filetype == 'cube':
write_cube(file, self.calc.get_atoms(), ldos / Bohr**3)
elif filetype == 'plt':
write_plt(file, self.calc.get_atoms(), ldos / Bohr**3)
else:
raise NotImplementedError('unknown file type "' + filetype + '"')
def write_3D(self, bias, file, filetype=None):
"""Write the density as a 3D file.
Units: [e/A^3]"""
self.calculate_ldos(bias)
self.calc.wfs.kpt_comm.sum(self.ldos)
ldos = self.gd.collect(self.ldos)
## print "write: integrated =", self.gd.integrate(self.ldos)
if mpi.rank != MASTER:
return
if filetype is None:
# estimate file type from name ending
filetype = file.split('.')[-1]
filetype.lower()
if filetype == 'cube':
write_cube(file, self.calc.get_atoms(), ldos / Bohr**3)
elif filetype == 'plt':
write_plt(file, self.calc.get_atoms(), ldos / Bohr**3)
else:
raise NotImplementedError('unknown file type "' + filetype + '"')
def get_hirsh_ct(CDFTSolver, origin):
""" Extract Hirschfeld weights for Charge_Transfer constraint
Attributes:
CDFTSolver (CDFTSolver)
origin (tuple): (x,y,z) coord; same as rhor.cube file; origin of volumetric data;
give in Angstroms; gets converted to Bohr in program
"""
constraints = CDFTSolver.sample.constraints
index = 1
for c in constraints:
atoms = CDFTSolver.sample.ase_cell
# write to cube file for visualizing
weights_dat = parse(c.w[0], -1)
filname = "hirshr" + str(index) + ".cube"
fileobj = open(filname, "w")
write_cube(fileobj, atoms, weights_dat, origin=origin)
fileobj.close()
print(f"Generated for Constraint {index}.")
print("Completed! Have fun plotting")
#!/usr/bin/env python3
from ase.io.xsf import read_xsf
from ase.io.cube import write_cube
from ase.io import read
import glob
'''
convert xsf with grid data to cube for Bader analysis
need xsf grid data from rho2xsf script, rename it *_data.XSF
and xsf structure from xv2xsf script
then run "bader *_data.cube" for Bader analysis
'''
grid = glob.glob('*_data.XSF')
all_xsf = glob.glob('*.XSF')
stru = list(set(all_xsf) - set(grid))
xsf = read_xsf(open(grid[0], 'r'), read_data=True)
write_cube(open(str(grid[0])[:-4] + ".cube", 'w'),
atoms=read(stru[0]),
data=xsf[0])
field *= x
if (options.plus != None):
plus = options.plus
field += plus
print plus, min(field), max(field)
# for i,x in enumerate(field):
# for j,y in enumerate(x):
# for k,z in enumerate(y):
# field[i][j][k] += plus
# print field.shape
# field = field +
####### WRITEING THE FILE #############
if (oformat == "xsf"):
# write_xsf(sys.stdout,field[1],field[0])
write_xsf(sys.stdout, atoms, field)
elif (oformat == "cube"):
# print "Warrning: Third line should contain number of atoms together with position of the origin of the volumetric data."
# print "Warrning: Make sure it contain corrrect data."
write_cube(sys.stdout, atoms, field)
elif (oformat == "locpot"):
locpot_out = VaspChargeDensity(filename=None)
locpot_out.atoms = [
atoms,
]
locpot_out.chg = [
field,
]
locpot_out.write(filename=sys.argv[num - 1] + ".out", format="chgcar")
