file = open(maindir + 'cputime', 'r')
cputime = nstrip(file.readlines())
file.close()
for i in range(len(names)):
linei = names[i] + ',' + energies[i] + ',' + elconverge[i] + ',' + elsteps[
i] + ',' + Nk[i] + ',' + NkIBZ[i] + ',' + str(
round(float(cputime[i]) / 60, 2)) + '\n'
outfile.write(linei)
outfile.close()
struct = maindir.split('/')[-2]
#plots
titleadd = struct + ',' + lattype + ',' + title_detail
names = [str(float(names[i])**3) for i in range(len(names))]
plotxy(names, energies, 'vary_Nmesh', titleadd + 'Vasp energy vs N_mesh',
'N_mesh', 'eV')
#plotxy(Nk,NkIBZ,'NkIBZ', titleadd+' Kpoint numbers','Nk from det M','Nk in IBZKPT')
plotxy(names, cputime, 'cpu', titleadd + ' CPU Time', 'Packing fraction',
'CPU time(sec)')
plotxy(NkIBZ, cputime, 'cpu_vs_Nk', titleadd + ' CPU Time vs Nk in IBZKPT',
'Nk in IBZKPT', 'CPU time(sec)')
#enerparts deviations plots
fig = figure()
#rcParams['axes.color_cycle']=['r','g']
ax1 = fig.add_subplot(111)
ax1.set_color_cycle(['r', 'b', 'g', 'c', 'm', 'y', 'k'])
N = size(deviations, axis=1)
enerlabels = ['alpha Z ','Ewald energy','-1/2 Hartree','-exchange','-V(xc)+E(xc)','PAW double counting',\
'entropy T*S','eigenvalues','atomic energy']
#
elconverge = nstrip(file.readlines())
file.close()
file = open(maindir+'cputime','r')
cputime = nstrip(file.readlines())
file.close()
for i in range(len(names)):
linei = names[i]+','+energies[i] +','+ elconverge[i]+','+elsteps[i]+','+ Nk[i]+','+NkIBZ[i]+','+ str(round(float(cputime[i])/60,2))+'\n'
outfile.write(linei)
outfile.close()
struct = maindir.split('/')[-2]
#plots
titleadd = struct +','+ lattype +','+ title_detail
plotxy(names,energies,'vary_pf', titleadd + 'Vasp energy vs packing fraction','Packing fraction','eV')
#plotxy(Nk,NkIBZ,'NkIBZ', titleadd+' Kpoint numbers','Nk from det M','Nk in IBZKPT')
plotxy(names,cputime,'cpu', titleadd + ' CPU Time','Packing fraction','CPU time(sec)')
plotxy(NkIBZ,cputime,'cpu_vs_Nk', titleadd + ' CPU Time vs Nk in IBZKPT','Nk in IBZKPT','CPU time(sec)')
#enerparts deviations plots
fig = figure()
#rcParams['axes.color_cycle']=['r','g']
ax1 = fig.add_subplot(111)
ax1.set_color_cycle(['r','b','g','c', 'm', 'y', 'k'])
N = size(deviations,axis = 1)
enerlabels = ['alpha Z ','Ewald energy','-1/2 Hartree','-exchange','-V(xc)+E(xc)','PAW double counting',\
'entropy T*S','eigenvalues','atomic energy']
#
# alpha Z PSCENC = -0.43400971
# Ewald energy TEWEN = -150.19868154
outfile.close()
struct = maindir.split('/')[-2]
#plots: must remove all that failed
[[ns,ms,en_per_atom,efermis,NkIBZ,NkfullBZ,dets],zerolist] = removezeros([ns,ms,en_per_atom,efermis,NkIBZ,NkfullBZ,dets])#for structures that were not finished and have zero entries
parts2 = deepcopy(parts); parts2 = delete(parts,zerolist,axis=0)
parts3 = array([parts2[i]/dets[i] for i in range(len(dets))])
errabs = abs(en_per_atom-ebest)
err = abs(en_per_atom-ebest)/abs(ebest) #do these again with only the finished runs
ef_err = abs(efermis - efbest)/abs(efbest)
errsList[iplot] = err
nsList[iplot] = ns
#en_per_atom vs ns
titleadd = ''+ titles[iplot]
plotxy(ns,en_per_atom,'en_per_atom', titleadd + 'Vasp energy vs n (defines grid)','n','eV')
fig = figure()
semilogy(ns,err,'ro')
title(titleadd + ' Error vs n (defines grid)')
xlabel('n')
ylabel('error')
fig.savefig('vary_n_log_err')
#log(err) vs efermi
fig = figure()
semilogy(efermis,err,'ro')
title(titleadd + ' Error vs e-fermi')
xlabel('e-fermi (ev)')
ylabel('error')
fig.savefig('ef_log_err')
title(titleadd + ' E-Fermi Error vs Nk in IBZKPT')
xlabel('Nk')
ylabel('error')
fig.savefig('nk_loglog_errEF')
#log(err) vs log(NkfullBZ)
fig = figure()
loglog(NkfullBZ,err,'ro')
title(titleadd + ' Error vs Nk in unreduced BZ')
xlabel('Nk in unreduced BZ')
ylabel('error')
fig.savefig('NkfullBZ_loglog_err')
#eigenerr plot
eigenbest = parts3[-1,7] #take the last eigenvalue contribution to total energy as best
eigenerr = plotxy(ns,parts3[:,7],'eigen_dev_vs_n', titleadd + 'Eigenvalue err vs n','n','eV')
## enerparts deviations (eV) plots
#find deviation from average for each part
# means = mean(parts3,axis=0)
# deviations = abs(parts3 - means) + 1e-12 #last term to handle zero entries
#print'deviations';print deviations
partsbest = parts3[ibestnew,:]
print 'partsbest',partsbest,'for the run', names[ibestnew]
# sys.exit('stop')
# partserr = zeros((len(dets),10))
partsdev = zeros((len(dets),10))
for j in range(9):
for i in range(len(dets)):
if abs(partsbest[j])>0:
