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pdos_single_old.py
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#!/usr/bin/env python
import sys
import commands
import numpy
print "Warning, I believe this only looks at 1 atom!"
print "This is for project blackbird, and was used for Li"
subtractFermi = True
ncore_electrons = 2
nvalence_electrons = 4
nelectrons = ncore_electrons + nvalence_electrons
def main():
try:
input_filename = sys.argv[1]
except IndexError:
print '\nusage: ' + sys.argv[0] + ' input_filename'
print '\nexiting...\n'
sys.exit(0)
command_line_counter = commands.getoutput('wc -l ' + input_filename).split()
if len(command_line_counter) != 2:
print 'Error determining file size'
else:
number_of_lines = int(command_line_counter[0])
outputFile_dos = open('dos.dat', 'w')
outputFile_pdos = open('pdos.dat', 'w')
inputFile = open(input_filename, 'r')
natom = int(inputFile.readline().split()[0])
for i in range(4):
inputFile.readline()
inline_total = inputFile.readline()
emin_total = float(inline_total.split()[1])
emax_total = float(inline_total.split()[0])
enum_total = int(inline_total.split()[2])
efermi_total = float(inline_total.split()[3])
dos = numpy.zeros((enum_total, 3), dtype = numpy.float) # E, dos, idos
for i in range(enum_total):
inline_total = inputFile.readline().split()
if (subtractFermi == True):
dos[i][0] = float(inline_total[0]) - efermi_total
else:
dos[i][0] = float(inline_total[0])
dos[i][1], dos[i][2] = float(inline_total[1]), float(inline_total[2])
# loop through dos, find point where idos > atoms in 3s2 state of S
core_valence_divide = 0 # initialize to safe value
for i in range(enum_total):
if ( dos[i][2] > natom*ncore_electrons):
core_valence_divide = i
break
efermi_bin = 1e6 # initialize to crazy value
for i in range(enum_total):
if ( dos[i][2] > natom*nelectrons):
efermi_bin = i
break
if (efermi_bin == 1e6):
print 'Fermi bin not found. There is something wrong.'
sys.exit(0)
for row in dos:
for element in row:
outputFile_dos.write(str(element) + ' ')
outputFile_dos.write('\n')
############
inline_project = inputFile.readline()
emin_project = float(inline_project.split()[1])
enum_project = int(inline_project.split()[2])
efermi_project = float(inline_project.split()[3])
spacing = (emax_total - emin_total)/enum_total
pdos = numpy.zeros((enum_project, 1 + 3*2), dtype = numpy.float) # E, s, p, d
for i in range(len(pdos)):
pdos[i][0] = dos[i][0] # fills in the E column of pdos
for i in range(enum_project):
inline_project = inputFile.readline().split()
pdos[i][1] += float(inline_project[1])
pdos[i][2] += float(inline_project[2])
pdos[i][3] += float(inline_project[3])
for i in numpy.arange(1,enum_project):
pdos[i][4] = pdos[i - 1][4] + pdos[i][1]
pdos[i][5] = pdos[i - 1][5] + pdos[i][2]
pdos[i][6] = pdos[i - 1][6] + pdos[i][3]
energies = numpy.transpose(pdos)[0]
s_project = numpy.transpose(pdos)[1]
p_project = numpy.transpose(pdos)[2]
d_project = numpy.transpose(pdos)[3]
energies_core = energies[0:core_valence_divide]
s_project_core = s_project[0:core_valence_divide]
p_project_core = p_project[0:core_valence_divide]
d_project_core = d_project[0:core_valence_divide]
energies_valence = energies[core_valence_divide:efermi_bin]
s_project_valence = s_project[core_valence_divide:efermi_bin]
p_project_valence = p_project[core_valence_divide:efermi_bin]
d_project_valence = d_project[core_valence_divide:efermi_bin]
spd_sum_core = sum(s_project_core) + sum(p_project_core) + sum(d_project_core)
spd_sum_valence = sum(s_project_valence) + sum(p_project_valence) + sum(d_project_valence)
if (spd_sum_core > 0.):
s_fraction_core = sum(s_project_core)/spd_sum_core
p_fraction_core = sum(p_project_core)/spd_sum_core
else:
s_fraction_core, p_fraction_core = 0.,0.
if (spd_sum_valence > 0.):
s_fraction_valence = sum(s_project_valence)/spd_sum_valence
p_fraction_valence = sum(p_project_valence)/spd_sum_valence
d_fraction_valence = sum(d_project_valence)/spd_sum_valence
else:
s_fraction_valence, p_fraction_valence, d_fraction_valence = 0., 0., 0.
print
print "%s core", s_fraction_core*100
print "%p core", p_fraction_core*100
print
print "%s valence", s_fraction_valence*100
print "%p valence", p_fraction_valence*100
print "%d valence", d_fraction_valence*100
print
print "norm = ", str(s_fraction_valence + p_fraction_valence + d_fraction_valence)
print
print "efermi_total = ", efermi_total
print "spacing = ", spacing
print
if (subtractFermi == True): print "Note, levels have been shifted so E_Fermi = 0"
for row in pdos:
for element in row:
outputFile_pdos.write(str(element) + ' ')
outputFile_pdos.write('\n')
if __name__ == '__main__':
main()