diff --git a/source/view.py b/source/view.py index 1e2a7fb..5fb4bf3 100644 --- a/source/view.py +++ b/source/view.py @@ -695,9 +695,11 @@ def postSCF(data, type): + "%.6f" % data[0][i,2] + '') f.write('\n\t') - if type == 'ep': + if type in ['ep', 'eps', 'ep3']: delimiter(f) f.write('\n\t') + + if type == 'ep': f.write('\n\t\t') f.write('\n\t\t') koopman = data[2] * data[3] @@ -707,6 +709,7 @@ def postSCF(data, type): f.write('\n\t\t\t') if type == 'eps': + f.write('\n\t\t') f.write('\n\t') koopman = zeros(len(data[0])) for i in range(0, len(data[0])): @@ -715,6 +718,7 @@ def postSCF(data, type): f.write('\n\t\t\t') if type == 'ep3': + f.write('\n\t\t') f.write('\n\t') koopman = zeros(len(data[0])) for i in range(0, len(data[0])): @@ -723,7 +727,9 @@ def postSCF(data, type): f.write('\n\t\t\t') f.write('\n\t
electron propogator - Koopman\'s theorem
HOMO - nKoopman (eV)EP2 (eV)
ep2 spatial
' + "% 4d" % (kpOrbital - data[4] + 1) + '' + "%.4f" % koopman[kpOrbital] + \ '' + "%.4f" % data[1][orbital] + '
HOMO - nKoopman (eV)EP2 (eV)
ep2 spin
' + "% 4d" % (len(data[0])-orbital-1) + '' + "%.4f" % koopman[orbital] + \ '' + "%.4f" % data[0][orbital] + '
HOMO - nKoopman (eV)EP3 (eV)
ep3 spin
' + "% 4d" % (len(data[0])-orbital-1) + '' + "%.4f" % koopman[orbital] + \ '' + "%.4f" % data[0][orbital] + '
') - + if type in ['ep', 'eps', 'ep3']: + f.write('\n\t
') + if type == 'gfa': if data[0] == -1: delimiter(f) @@ -1048,4 +1054,4 @@ def plotMO(C, orbital, plane, z, extent, grid, atoms, bases, options = [True, 60 py.show() except: print('no density') - \ No newline at end of file +