import seaborn
import matplotlib.pyplot as plt
import re
Z = 1
print("Please enter the atomic number.")
Z = input('[default: %d] ' % Z)
if Z.strip() == '':
Z = 1
Z = float(Z) ## allow for effective atomic numbers
h = hfnum.HF(Z)
h.resetGrid(1, 1.0 / 32.0,
int((np.log(10.0) + 10 + np.log(Z)) / (1.0 / 32.0)) + 1,
np.exp(-10) / Z)
config = ""
while config.strip() == "":
print("Please enter the electron configuration in the format: 1s2 2s2 2p3")
config = input("")
if config.strip() == "":
print(
"Configuration %s does not match the allowed electron configuration format."
% i)
print("Please enter a valid electron configuration.")
print(
"The format is a list of elements separated by spaces, where each element has the syntax: [principal number][angular momentum sub-shell][electron multiplicity]."
sys.path.append("../lib/")
sys.path.append("lib/")
import numpy as np
import hfnum
import seaborn
import matplotlib.pyplot as plt
Z = 1
# log grid
dx = 0.5e-1
N = 421
rmin = 1e-8
h = hfnum.HF()
h.resetGrid(1, dx, int(N), rmin)
h.setZ(Z)
h.method(3)
orb = hfnum.Orbital(2, 1, "+NNNNN")
h.addOrbital(orb)
NiterSCF = 1
Niter = 100
F0stop = 1e-6
r = np.asarray(h.getR())
h.solve(NiterSCF, Niter, F0stop)
h.save('output/results_H_2p.txt')
readline.set_completer_delims(' \t\n;')
readline.parse_and_bind("tab: complete")
readline.set_completer(complete)
print('What is the input file to load?')
print(
'Examples are any result*.txt file in the output directory. The ones with dft in their name are to be used with load_result_dft.py instead, so please do not load them with this script.'
)
print('[feel free to use TAB to auto-complete]')
fname = input('')
#print "Loading result from file %s" % fname
# random initialisation
h = hfnum.HF(fname)
#h.load(fname)
r = np.asarray(h.getR())
#print "r:", r
for n in range(0, h.getNOrbitals()):
print(
"Energy for orbital %10s: %10.6f Hartree = %15.8f eV" %
(h.getOrbitalName(n), h.getOrbital_E(n), h.getOrbital_E(n) * hfnum.eV))
E0 = h.getE0()
print("Total ground energy: %10.6f Hartree = %15.8f eV" % (E0, E0 * hfnum.eV))
o = []
v = h.getNucleusPotential()
