def graphScan(globalExp):
'''
So, this one takes the global expression of rasscf h5 files and creates the
circle graph. This assumes that you used the {:+08.3f} convention to create this
file.
RingP000-100_AngleP000-000
glob :: string <- global pattern "*.*"
'''
allH5 = sorted(glob.glob(globalExp))
dime = len(allH5)
allH5First = allH5[0]
nstates = len(retrieve_hdf5_data(allH5First,'ROOT_ENERGIES'))
bigArrayE = np.empty((dime,nstates))
bigArray1 = np.empty(dime)
bigArray2 = np.empty(dime)
ind=0
for fileN in allH5:
(dim1,dim2) = transformString(fileN)
energies = retrieve_hdf5_data(fileN,'ROOT_ENERGIES')
bigArrayE[ind] = energies
bigArray1[ind] = dim1
bigArray2[ind] = dim2
ind += 1
# print(bigArray1,bigArray2)
# mathematicaListGenerator(bigArray1,bigArray2,bigArrayE)
gnuSplotCircle(bigArray1,bigArray2,bigArrayE)
def fourdThing(fn):
'''
we try myavi
'''
a = qp.retrieve_hdf5_data(fn, 'WF')[:, :, :, 0]
time = qp.retrieve_hdf5_data(fn, 'Time')[0]
fig = figure(size=(600, 600), fgcolor=(0, 0, 0), bgcolor=(1, 1, 1))
contour3d(qp.abs2(a), contours=10, transparent=True, opacity=0.8)
#title('Time - {:5.2f}'.format(time))
xlabel('phi')
ylabel('gam')
zlabel('the')
#view(132.05741302902214, 62.73780301264113, 187.6797494627067, np.array([ 15.00000048, 11., 1087643]))
view(47.01, 79.90, 105.94, np.array([15.00, 11.00, 15.00]))
savefig(fn + '.a.png')
view(0.0, 90.0, 87.034, np.array([15., 11., 15.]))
savefig(fn + '.b.png')
view(90.0, 90.0, 87.034, np.array([15., 11., 15.]))
savefig(fn + '.c.png')
view(0.0, 0.0, 87.034, np.array([15., 11., 15.]))
savefig(fn + '.d.png')
close()
def matrixApproach(globalExp, proc):
'''
Shitty shitty function, but I need to see if Blender is working
I try this new way of taking the data. First I watch in the folder, then I
create a square grid, then I see who is present who is not. This can be
better to import data in blender and draw surfaces
globalExp :: String <- with the global expression of the h5 files
proc :: Int number of processors in case this become heavy and I need to
parallelize
'''
allH5 = sorted(glob.glob(globalExp))
dime = len(allH5)
allH5First = allH5[0]
nstates = len(retrieve_hdf5_data(allH5First,'ROOT_ENERGIES'))
natoms = len(retrieve_hdf5_data(allH5First,'CENTER_COORDINATES'))
print('\nnstates: {} \ndimension: {}'.format(nstates,dime))
newdime = (dime * 2)-1
bigArrayLab1 = np.empty((dime), dtype=object)
bigArrayLab2 = np.empty((dime), dtype=object)
ind = 0
for fileN in allH5:
(axis1,str1) = stringTransformation(fileN,2,3)
(axis2,str2) = stringTransformation(fileN,4,5)
bigArrayLab1[ind] = str1
bigArrayLab2[ind] = str2
ind += 1
labelsAxis1 = np.unique(bigArrayLab1)
labelsAxis2 = np.unique(bigArrayLab2)
#allLabels = [ ax1 + '_' + ax2 for ax1 in labelsAxis1 for ax2 in labelsAxis2 ]
blenderArray = np.empty((labelsAxis1.size,labelsAxis2.size,nstates))
ind = 0
for Iax1 in range(labelsAxis1.size):
ax1 = labelsAxis1[Iax1]
for Iax2 in range(labelsAxis2.size):
ax2 = labelsAxis2[Iax2]
singleLabel = ax1 + '_' + ax2
fileN = re.sub('\*\.', 'Grid_' + singleLabel + '.', globalExp)
exisT = os.path.exists(fileN)
if exisT:
energies = retrieve_hdf5_data(fileN,'ROOT_ENERGIES')
else:
energies = np.repeat(-271.0,nstates)
blenderArray[Iax1,Iax2] = energies
axFloat1 = np.array([ float(a) for a in labelsAxis1 ])
axFloat2 = np.array([ float(b) for b in labelsAxis2 ])
print(axFloat1.shape, axFloat2.shape, blenderArray.shape)
axFloat1.tofile('fullA.txt')
axFloat2.tofile('fullB.txt')
blenderArray.tofile('fullC.txt')
def kinAnalysis(globalExp, coorGraphs):
'''
Takes h5 files from global expression and calculates first derivative and
second along this coordinate for an attempt at kinetic energy
For now it only draw graphics...
'''
allH5 = sorted(glob.glob(globalExp))
dime = len(allH5)
if dime == 0:
err("no files in {}".format(globalExp))
allH5First = allH5[0]
nstates = len(retrieve_hdf5_data(allH5First, 'SFS_ENERGIES'))
natoms = len(retrieve_hdf5_data(allH5First, 'CENTER_COORDINATES'))
labels = retrieve_hdf5_data(allH5First, 'CENTER_LABELS')
stringLabels = [b[:1].decode("utf-8") for b in labels]
print('\nnstates: {} \ndimension: {}'.format(nstates, dime))
bigArrayC = np.empty((dime, natoms, 3))
bigArrayE = np.empty((dime, nstates))
bigArrayA1 = np.empty((dime))
# fill bigArrayC array
ind = 0
for fileN in allH5:
singleCoord = retrieve_hdf5_data(fileN, 'CENTER_COORDINATES')
energies = retrieve_hdf5_data(fileN, 'SFS_ENERGIES')
coords = translateInCM(singleCoord, labels)
bigArrayC[ind] = coords
bigArrayE[ind] = energies
bigArrayA1[ind] = calcAngle(coords, 2, 3, 4)
ind += 1
# true because we are in bohr and saveTaj is like that
saveTraj(bigArrayC, stringLabels, 'scanGeometriesCMfixed', True)
fileNameGraph = 'EnergiesAlongScan'
makeJustAnother2DgraphMULTI(bigArrayA1, bigArrayE, fileNameGraph, 'State',
1.0)
print('\nEnergy graph created:\n\neog ' + fileNameGraph + '.png\n')
# make graphs
if coorGraphs:
for alpha in range(3):
axes = ['X', 'Y', 'Z']
lab1 = axes[alpha]
for atomN in range(natoms):
lab2 = stringLabels[atomN] + str(atomN + 1)
name = 'coord_' + lab1 + '_' + lab2
makeJustAnother2Dgraph(np.arange(dime),
bigArrayC[:, atomN, alpha], name, name)
def correctorFromDirection(folderO, folderE, fn1, fn2):
'''
This function is the corrector that follows the direction files...
suuuuper problem bound
'''
phis1, gammas1, thetas1 = readDirectionFile(fn1)
phis2, gammas2, thetas2 = readDirectionFile(fn2)
#phis = phis[0:3]
#gammas = gammas[0:3]
#thetas = thetas[0:3]
rootNameO = os.path.join(folderO, 'zNorbornadiene_')
rootNameE = os.path.join(folderE, 'zNorbornadiene_')
graph1, revgraph1, first = makeCubeGraph(phis1, gammas1, thetas1)
graph2, revgraph2, _ = makeCubeGraph(phis2, gammas1, thetas1)
graph3, revgraph3, _ = makeCubeGraph(phis1, gammas2, thetas1)
graph4, revgraph4, _ = makeCubeGraph(phis2, gammas2, thetas1)
graph5, revgraph5, _ = makeCubeGraph(phis1, gammas1, thetas2)
graph6, revgraph6, _ = makeCubeGraph(phis2, gammas1, thetas2)
graph7, revgraph7, _ = makeCubeGraph(phis1, gammas2, thetas2)
graph8, revgraph8, _ = makeCubeGraph(phis2, gammas2, thetas2)
cutAt = 14
# correct first point here - True means "I am the first"
print('\n\n----------THIS IS INITIAL -> cut at {}:\n'.format(cutAt))
newsign = np.ones(cutAt)
correctThis(first, newsign, rootNameE, rootNameO, cutAt, True)
# correct the other here key is file to be corrected VALUE the one where to
# take the correction
#print("{}\n{}\n{}".format(phis,gammas,thetas))
#print(' ')
#printDict(graph)
#print(' ')
#printDict(revgraph)
revgraphSum = {
**revgraph8,
**revgraph7,
**revgraph6,
**revgraph5,
**revgraph4,
**revgraph3,
**revgraph2,
**revgraph1
}
#print(len(revgraphSum))
for key, value in revgraphSum.items():
fnIn = rootNameO + key + '.all.h5'
if os.path.isfile(fnIn):
print('\n\n----------THIS IS {} from {} -> cut at {}:\n'.format(
key, value, cutAt))
fnE = rootNameE + value + '.corrected.h5'
newsign = retrieve_hdf5_data(fnE, 'ABS_CORRECTOR')
correctThis(key, newsign, rootNameE, rootNameO, cutAt)
good('Hey, you are using an hardcoded direction file')
def twoDGraph(globalExp, proc):
'''
This function expects a global expression of multiple rassi files
it will organize them to call a 3d plotting function
globalExp :: String <- with the global expression of the h5 files
proc :: Int number of processors in case this become heavy and I need to
parallelize
'''
allH5 = sorted(glob.glob(globalExp))
dime = len(allH5)
allH5First = allH5[0]
nstates = len(retrieve_hdf5_data(allH5First,'ROOT_ENERGIES'))
natoms = len(retrieve_hdf5_data(allH5First,'CENTER_COORDINATES'))
print('\nnstates: {} \ndimension: {}'.format(nstates,dime))
bigArrayD = np.empty((dime,3,nstates,nstates))
bigArrayE = np.empty((dime,nstates))
bigArrayC = np.empty((dime,natoms,3))
bigArrayLab1 = np.empty((dime), dtype=object)
bigArrayLab2 = np.empty((dime), dtype=object)
bigArrayAxis1 = np.empty((dime))
bigArrayAxis2 = np.empty((dime))
newdime = (dime * 2)-1
bigArrayE2 = np.empty((newdime,nstates))
bigArrayAxis1_2 = np.empty((newdime))
bigArrayAxis2_2 = np.empty((newdime))
ind=0
for fileN in allH5:
dmMat = retrieve_hdf5_data(fileN,'DIPOLES')
energies = retrieve_hdf5_data(fileN,'ROOT_ENERGIES')
coords = retrieve_hdf5_data(fileN,'CENTER_COORDINATES')
(axis1,str1) = stringTransformation(fileN,2,3)
(axis2,str2) = stringTransformation(fileN,4,5)
bigArrayD[ind] = dmMat
bigArrayE[ind] = energies
bigArrayE2[ind] = energies
bigArrayAxis1_2[ind] = axis1
bigArrayAxis2_2[ind] = axis2
bigArrayLab1[ind] = str1
bigArrayLab2[ind] = str2
if axis2 != 0.0:
bigArrayE2[ind+(dime-1)] = energies
bigArrayAxis1_2[ind+(dime-1)] = axis1
bigArrayAxis2_2[ind+(dime-1)] = -axis2
else:
bigArrayE2[ind+(dime-1)] = energies
bigArrayAxis1_2[ind+(dime-1)] = axis1
bigArrayAxis2_2[ind+(dime-1)] = axis2
bigArrayC[ind] = coords
bigArrayAxis1[ind] = axis1
bigArrayAxis2[ind] = axis2
ind += 1
eneMin = np.min(bigArrayE)
bigArrayEZero = bigArrayE - eneMin
bigArrayE2Zero = bigArrayE2 - eneMin
angleMin = np.min(bigArrayAxis1)
bigArrayAxis1_2Zero = bigArrayAxis1_2 - angleMin
labelsAxis1 = np.unique(bigArrayLab1)
labelsAxis2 = np.unique(bigArrayLab2)
#print(labelsAxis1,labelsAxis2)
#[a,b,c] = [bigArrayB1[0:4], bigArrayB2[0:4], bigArrayE[0:4]]
#print(a,b,c)
#[a,b,c] = [bigArrayAxis1, bigArrayAxis2, bigArrayE]
print(bigArrayD.shape)
[a,b,c] = [bigArrayAxis1, bigArrayAxis2, bigArrayD[:,0,0,:]]
#[a,b,c] = [bigArrayAxis1_2Zero, bigArrayAxis2_2, bigArrayE2Zero]
#np.savetxt('1.txt', a)
#np.savetxt('2.txt', b)
#np.savetxt('3.txt', c)
# (313,) (313,) (313, 14)
#gnuSplotCircle(a,b,c)
#plotlyZ(a,b,c)
#print(a.shape, b.shape, c.shape)
mathematicaListGenerator(a,b,c)
print(a.shape, b.shape, c.shape)
def matrixApproach(globalExp, proc, processed_states):
'''
Create blender files from 3d data... meraviglia
'''
allH5 = sorted(glob.glob(globalExp))
dime = len(allH5)
allH5First = allH5[0]
nstates = len(retrieve_hdf5_data(allH5First, 'ROOT_ENERGIES'))
natoms = len(retrieve_hdf5_data(allH5First, 'CENTER_COORDINATES'))
print('\nnstates: {} \ndimension: {}'.format(nstates, dime))
newdime = (dime * 2) - 1
bigArrayLab1 = np.empty((dime), dtype=object)
bigArrayLab2 = np.empty((dime), dtype=object)
bigArrayLab3 = np.empty((dime), dtype=object)
ind = 0
for fileN in allH5:
(axis1, str1, axis2, str2, axis3, str3) = stringTransformation3d(fileN)
bigArrayLab1[ind] = str1
bigArrayLab2[ind] = str2
bigArrayLab3[ind] = str3
ind += 1
labelsAxis1_b = np.unique(bigArrayLab1)
# I want ordered phi labels like if they're numbers
orderedphi = [x for x in labelsAxis1_b if x[0] == 'N'
][::-1] + [x for x in labelsAxis1_b if x[0] == 'P']
labelsAxis1 = np.array(orderedphi, dtype=object)
labelsAxis2 = np.unique(bigArrayLab2)
labelsAxis3 = np.unique(bigArrayLab3)
blenderArray = np.empty(
(labelsAxis1.size, labelsAxis2.size, labelsAxis3.size, nstates))
blenderArrayDipo = np.empty((3, processed_states, labelsAxis1.size,
labelsAxis2.size, labelsAxis3.size, nstates))
folder = ('/').join(globalExp.split('/')[:-1])
if folder == '':
folder = '.'
ind = 0
for Iax1 in range(labelsAxis1.size):
ax1 = labelsAxis1[Iax1]
for Iax2 in range(labelsAxis2.size):
ax2 = labelsAxis2[Iax2]
for Iax3 in range(labelsAxis3.size):
ax3 = labelsAxis3[Iax3]
singleLabel = ax1 + '_' + ax2 + '_' + ax3
#fileNonly = 'zNorbornadiene_' + singleLabel + '.all.h5'
fileNonly = 'zNorbornadiene_' + singleLabel + '.corrected.h5'
#fileNonly = 'zNorbornadiene_' + singleLabel + '.refined.h5'
fileN = folder + '/' + fileNonly
exisT = os.path.exists(fileN)
#print(exisT)
if exisT:
energies = retrieve_hdf5_data(fileN, 'ROOT_ENERGIES')
dipole = retrieve_hdf5_data(fileN, 'DIPOLES')
else:
energies = np.repeat(-271.0, nstates)
print(fileN + ' does not exist...')
blenderArray[Iax1, Iax2, Iax3] = energies
for xyz in np.arange(3):
for sss in np.arange(processed_states):
blenderArrayDipo[xyz, sss, Iax1, Iax2,
Iax3] = dipole[xyz, sss, :]
axFloat1 = np.array([labTranform(a) for a in labelsAxis1])
axFloat2 = np.array([labTranform(b) for b in labelsAxis2])
axFloat3 = np.array([labTranform(c) for c in labelsAxis3])
axFloat1.tofile('fullA.txt')
axFloat2.tofile('fullB.txt')
axFloat3.tofile('fullC.txt')
blenderArray.tofile('fullE.txt')
for xyz in np.arange(3):
for sss in np.arange(processed_states):
elementSlice = blenderArrayDipo[xyz, sss, :]
labl = {0: 'x', 1: 'y', 2: 'z'}
name = 'fullD_' + labl[xyz] + '_' + str(sss) + '.txt'
elementSlice.tofile(name)
def createOutputFile(tupleI):
'''
given a projectname, creates single outFile (not yet corrected)
tupleI :: (String,String) <- is composed by (fold,outFol)
fold :: String <- the folder of a single calculation
outFol :: String <- the folder where the output is collected
'''
(fold, outFol) = tupleI
#print('doing ' + fold)
folder = os.path.dirname(fold)
proj = os.path.basename(fold)
root = folder + '/' + proj + '/' + proj
oroot = os.path.join(outFol, proj)
h5rasscf = root + '.rasscf.h5'
h5dipole = root + '.transDip.h5'
h5rassi = root + '.rassi.h5'
h5out = root + '.out'
a_exist = all([
os.path.isfile(f) for f in
#[h5rassi,h5rasscf,h5dipole]]) Soon we will not need out anymore
[h5rassi, h5rasscf, h5out, h5dipole]
])
if a_exist:
log = proj + ': all files present'
boolean = True
[geom, aType, ener] = retrieve_hdf5_data(
h5rasscf, ['CENTER_COORDINATES', 'CENTER_LABELS', 'ROOT_ENERGIES'])
[dipoles, transDen
] = retrieve_hdf5_data(h5dipole,
['SFS_EDIPMOM', 'SFS_TRANSITION_DENSITIES'])
[overlap] = retrieve_hdf5_data(h5rassi, ['ORIGINAL_OVERLAPS'])
nstates = ener.size
nstatesNAC = 8 # states for nac are actually 8
natoms = aType.size
# I want to save only the low left corner of overlap [nstates:,:nstates]
if True:
NAC = parseNAC(h5out, nstatesNAC, natoms)
else:
warning("NAC PARSING TURNED OFF")
NAC = np.zeros((nstatesNAC, nstatesNAC, natoms, 3))
outfile = oroot + '.all.h5'
outTuple = [
('CENTER_COORDINATES', geom),
('CENTER_LABELS', aType),
('ROOT_ENERGIES', ener),
('DIPOLES', dipoles),
#('CI_VECTORS', ciVect),
#('TRANDENS',transDen),
('OVERLAP', overlap[nstates:, :nstates]),
('NAC', NAC)
]
#print(overlap[nstates:,:nstates][:3,:3])
#print(overlap)
#try:
# if (overlap[nstates:,:nstates][:3,:3] == np.zeros((3,3))).all():
# log += 'dioK {}\n'.format(outfile)
#except:
# err(oroot)
try:
writeH5file(outfile, outTuple)
except "Unable to open file":
print(outfile)
# count_nonzero does not work anymore with the new thing
log += ' -> ' + str(np.count_nonzero(NAC) / 2)
else:
log = proj + ': this calculation is not completed'
boolean = False
return (log, boolean)
def correctThis(elem, oneDarray, rootNameE, rootNameO, cutAt, first=None):
'''
This is the corrector. Go go go
elem :: String <- the label of the h5 file
oneDarray :: np.array(NSTATES) <- this is the 1D vector that tells us how
sign changed in LAST CALCULATION
'''
first = first or False
dataToGet = ['ROOT_ENERGIES', 'OVERLAP', 'DIPOLES', 'NAC']
fileN = rootNameO + elem + '.all.h5'
# I add a string LOL in front of elem to make it equal to a normal file name, but elem here
# is just the three labels (small dirty fix)
# stringTransformation3d changes the UNITS of the labels, it is not anymore a simple tofloat
phiA, _, gammaA, _, thetA, _ = stringTransformation3d("LOL_" + elem)
[enerAll, overlapsM, dipolesAll,
nacAll] = retrieve_hdf5_data(fileN, dataToGet)
if first:
(_, nstates, _) = dipolesAll.shape
overlapsAll = np.identity(nstates)
else:
(nstates, _) = overlapsM.shape
overlapsAll = overlapsM # leave this here for now
nacCUT = 8
# let's cut something
energies = enerAll[:cutAt]
dipoles = dipolesAll[:, :cutAt, :cutAt]
overlaps = overlapsAll[:cutAt, :cutAt]
nacs = nacAll[:nacCUT, :nacCUT]
correctionArray1DABS, overlap_one_zero = createOneAndZero(
overlaps, oneDarray)
correctionMatrix = createTabellineFromArray(correctionArray1DABS)
new_dipoles = dipoles * correctionMatrix
# here I use the fact that correctionMatrix is ALWAYS 2d
# so I loop over the it
new_nacs = np.empty_like(nacs)
for i in range(nacCUT):
for j in range(nacCUT):
new_nacs[i, j] = nacs[i, j] * correctionMatrix[i, j]
print('\n')
print('This is overlap:')
printMatrix2D(overlaps, 2)
print('\n\n')
print('from Previous\n {}\neffective correction:\n {}'.format(
oneDarray, correctionArray1DABS))
print('\n\n')
print('this is correction Matrix')
printMatrix2D(correctionMatrix, 2)
print('\n\n')
print('These are the old dipoles:')
printMatrix2D(dipoles[0], 2)
print('\n\n')
print('These are the new dipoles:')
printMatrix2D(new_dipoles[0], 2)
print('\n\n')
print('These are the old NACS:')
printMatrix2D(nacs[:, :, 9, 1], 2)
print('\n\n')
print('These are the new NACS:')
printMatrix2D(new_nacs[:, :, 9, 1], 2)
# file handling
corrFNO = rootNameE + elem + '.corrected.h5'
allValues = readWholeH5toDict(fileN)
allValues['DIPOLES'] = new_dipoles
allValues['NAC'] = new_nacs
allValues['ABS_CORRECTOR'] = correctionArray1DABS
allValues['OVERLAPONEZERO'] = overlap_one_zero
allValues['KINETIC_COEFFICIENTS'] = calc_g_G(phiA, gammaA, thetA)
allValues['ROOT_ENERGIES'] = energies
writeH5fileDict(corrFNO, allValues)
print('\n\nfile {} written'.format(corrFNO))
def refineStuffs(folderO, folderE, folderOUTPUT, fn1, fn2):
'''
There is a folder, folderO, where there are NAC calculated but the dipoles are not corrected.
Then there is a folder folderE that has the correct dipoles, but nacs are 0.
I use the sign of the dipoles in folderE to correct the NAC when putting them into the new grid
'''
phis1, gammas1, thetas1 = readDirectionFile(fn1)
phis2, gammas2, thetas2 = readDirectionFile(fn2)
rootNameO = os.path.join(folderO, 'zNorbornadiene')
rootNameE = os.path.join(folderE, 'zNorbornadiene')
rootNameOut = os.path.join(folderOUTPUT, 'zNorbornadiene')
flat_range_Phi = phis1[::-1] + phis2[1:]
flat_range_Gamma = gammas1[::-1] + gammas2[1:]
flat_range_Theta = (thetas1[::-1] + thetas2[1:])[::-1]
print('{}\n{}\n{}\n'.format(flat_range_Phi, flat_range_Gamma,
flat_range_Theta))
dataToGet = ['DIPOLES', 'NAC']
phiL = len(flat_range_Phi)
gamL = len(flat_range_Gamma)
debug = False
for p, phiLab in enumerate(flat_range_Phi[:]):
for g, gamLab in enumerate(flat_range_Gamma[:]):
for t, theLab in enumerate(flat_range_Theta[:]):
elemT = '{}_{}_{}'.format(phiLab, gamLab, theLab)
THIS = '{}_{}.all.h5'.format(rootNameO, elemT)
NEXT = '{}_{}.corrected.h5'.format(rootNameE, elemT)
OUTN = '{}_{}.refined.h5'.format(rootNameOut, elemT)
[dipolesAllT, nacAllT] = retrieve_hdf5_data(THIS, dataToGet)
[dipolesAllN, nacAllN] = retrieve_hdf5_data(NEXT, dataToGet)
_, nstates, _ = dipolesAllT.shape
cutStates = 8
# I want out of diagonal pairs, so the double loop is correct like this,
# where 0,0 and 1,1 and 2,2 are not taken and corrected.
for i in range(cutStates):
for j in range(i):
uno = dipolesAllT[0, i, j]
due = dipolesAllN[0, i, j]
if debug:
strin = '\np {} g {} t {} i {} j {} 1 {} 2 {}'
print(
strin.format(phiLab, gamLab, theLab, i, j, uno,
due))
if np.sign(uno) == np.sign(due):
nacAllN[i, j] = nacAllT[i, j]
nacAllN[j, i] = -nacAllT[i, j]
else:
nacAllN[i, j] = -nacAllT[i, j]
nacAllN[j, i] = nacAllT[i, j]
# file handling
allValues = readWholeH5toDict(NEXT)
allValues['DIPOLES'] = dipolesAllN[:, :cutStates, :cutStates]
allValues['NAC'] = nacAllN
writeH5fileDict(OUTN, allValues)
printProgressBar(p * gamL + g, gamL * phiL, prefix='H5 refined:')
def main():
'''
This will launch a 3d wavepacket propagation.
'''
default = single_inputs(".", None) # input file
inputs = read_single_arguments(default)
fn = inputs.inputFile
if os.path.exists(fn):
ff = loadInputYAML(fn)
inputAU = bring_input_to_AU(ff)
# create subfolder name with yml file name
filename, file_extension = os.path.splitext(fn)
projfolder = os.path.join(inputAU['outFol'], filename)
inputAU['outFol'] = projfolder
print('\nNEW PROPAGATION')
if inputs.restart != None:
restart_folder = inputs.restart
# read hdf5 input
projfolder = os.path.abspath(restart_folder)
h5_data_file = os.path.join(projfolder, 'allInput.h5')
inputAU['outFol'] = projfolder
dictionary_data = readWholeH5toDict(h5_data_file)
restart_propagation(dictionary_data, inputAU)
else: # not a restart
if 'dataFile' in inputAU: # is there a data file?
name_data_file = inputAU['dataFile']
# LAUNCH THE PROPAGATION, BITCH
if name_data_file[-3:] == 'npy':
data = np.load(name_data_file)
# [()] <- because np.load returns a numpy wrapper on the dictionary
dictionary_data = data[()]
propagate3D(dictionary_data, inputAU)
elif name_data_file[-3:] == 'kle':
with open(name_data_file, "rb") as input_file:
dictionary_data = pickle.load(input_file)
propagate3D(dictionary_data, inputAU)
else: # if not, guess you should create it...
good('data file creation in progress...')
phis, gams, thes = readDirections(inputAU['directions1'],
inputAU['directions2'])
# read the first one to understand who is the seed of the cube and take numbers
phi1, gam1, the1 = readDirectionFile(inputAU['directions1'])
ext = 'all.h5'
ext = '.corrected.h5'
ext = '.refined.h5'
prjlab = inputAU['proj_label']
first_file = inputAU['proj_label'] + phi1[0] + '_' + gam1[
0] + '_' + the1[0] + ext
fnh5 = os.path.join(inputAU['inputFol'], first_file)
nstates = len(retrieve_hdf5_data(fnh5, 'ROOT_ENERGIES'))
natoms = len(retrieve_hdf5_data(fnh5, 'CENTER_COORDINATES'))
lengths = '\nnstates: {}\nnatoms: {}\nphi: {}\ngamma: {}\ntheta: {}'
phiL, gamL, theL = len(phis), len(gams), len(thes)
output = lengths.format(nstates, natoms, phiL, gamL, theL)
nacLength = 8
# start to allocate the vectors
potCUBE = np.empty((phiL, gamL, theL, nacLength))
kinCUBE = np.empty((phiL, gamL, theL, 9, 3))
dipCUBE = np.empty((phiL, gamL, theL, 3, nacLength, nacLength))
geoCUBE = np.empty((phiL, gamL, theL, natoms, 3))
nacCUBE = np.empty(
(phiL, gamL, theL, nacLength, nacLength, natoms, 3))
for p, phi in enumerate(phis):
for g, gam in enumerate(gams):
for t, the in enumerate(thes):
labelZ = prjlab + phi + '_' + gam + '_' + the + ext
fnh5 = os.path.join(inputAU['inputFol'], labelZ)
if os.path.exists(fnh5):
potCUBE[p, g, t] = retrieve_hdf5_data(
fnh5, 'ROOT_ENERGIES')[:nacLength]
kinCUBE[p, g, t] = retrieve_hdf5_data(
fnh5, 'KINETIC_COEFFICIENTS')
dipCUBE[p, g, t] = retrieve_hdf5_data(
fnh5, 'DIPOLES')
geoCUBE[p, g, t] = retrieve_hdf5_data(
fnh5, 'CENTER_COORDINATES')
nacCUBE[p, g,
t] = retrieve_hdf5_data(fnh5, 'NAC')
else:
err('{} does not exist'.format(labelZ))
printProgressBar(p * gamL + g,
phiL * gamL,
prefix='H5 data loaded:')
data = {
'kinCube': kinCUBE,
'potCube': potCUBE,
'dipCUBE': dipCUBE,
'geoCUBE': geoCUBE,
'nacCUBE': nacCUBE,
'phis': phis,
'gams': gams,
'thes': thes
}
np.save('data' + filename, data)
with open(fn, 'a') as f:
stringAdd = 'dataFile : data' + filename + '.npy'
f.write(stringAdd)
print('\n...done!\n')
else:
filename, file_extension = os.path.splitext(fn)
if file_extension == '':
fn = fn + '.yml'
good('File ' + fn + ' does not exist. Creating a skel one')
with open(fn, 'w') as f:
f.write(defaultYaml)
def graphMultiRassi(globalExp, poolSize):
''' collects rassi data and create the elementwise graphs '''
allH5 = sorted(glob.glob(globalExp))
dime = len(allH5)
if dime == 0:
err("no files in {}".format(globalExp))
allH5First = allH5[0]
nstates = len(retrieve_hdf5_data(allH5First, 'ROOT_ENERGIES'))
natoms = len(retrieve_hdf5_data(allH5First, 'CENTER_LABELS'))
bigArray = np.empty((dime, 3, nstates, nstates))
bigArrayNAC = np.empty((dime, nstates, nstates, natoms, 3))
ind = 0
for fileN in allH5:
[properties, NAC,
ene] = retrieve_hdf5_data(fileN, ['DIPOLES', 'NAC', 'ROOT_ENERGIES'])
dmMat = properties # here...
bigArray[ind] = dmMat
print(NAC[0, 1, 9, 1], NAC[0, 1, 8, 1], NAC[0, 1, 3, 1])
bigArrayNAC[ind] = NAC
ind += 1
std = np.std(bigArray[:, 0, 0, 0])
allstd = np.average(np.abs(bigArray), axis=0)
fn = 'heatMap.png'
transp = False
my_dpi = 150
ratio = (9, 16)
fig, ax1 = plt.subplots(figsize=ratio)
xticks = np.arange(nstates) + 1
yticks = np.arange(nstates) + 1
plt.subplot(311)
plt.imshow(allstd[0], cmap='hot', interpolation='nearest')
plt.subplot(312)
plt.imshow(allstd[1], cmap='hot', interpolation='nearest')
plt.subplot(313)
plt.imshow(allstd[2], cmap='hot', interpolation='nearest')
#plt.savefig(fn, bbox_inches='tight', dpi=my_dpi, transparent=transp)
plt.savefig(fn, bbox_inches='tight', dpi=my_dpi)
plt.close('all')
# I first want to make a graph of EACH ELEMENT
elems = [[x, y, z] for x in range(3) for y in range(nstates)
for z in range(nstates)]
pool = mp.Pool(processes=poolSize)
#pool.map(doThisToEachElement, zip(elems, repeat(dime), repeat(bigArray)))
rows = [[x, y] for x in range(3) for y in range(nstates)]
#for row in rows:
# doDipoToEachRow(row, dime, bigArray)
# For some reason the perallel version of this does not work properly.
pool.map(doDipoToEachRow, zip(rows, repeat(dime), repeat(bigArray)))
for i in np.arange(2) + 1:
lab = 'NacElement' + str(i)
makeJustAnother2Dgraph(lab, lab, bigArrayNAC[:, 0, i, 9, 1])
def main():
'''
This will launch the postprocessing thing
'''
a = read_single_arguments()
folder_root = a.f
folder_Gau = os.path.join(os.path.abspath(a.f), 'Gaussian')
all_h5 = os.path.join(os.path.abspath(a.f), 'allInput.h5')
output_of_Grid = os.path.join(os.path.abspath(a.f), 'output')
output_of_this = os.path.join(os.path.abspath(a.f), 'Output_Abs')
output_regions = os.path.join(os.path.abspath(a.f), 'Output_Regions.csv')
output_regionsA = os.path.join(os.path.abspath(a.f), 'Output_Regions')
if a.o != None:
output_dipole = a.o
center_subcube = (22, 22, 110)
extent_subcube = (7, 7, 20)
default_tuple_for_cube = (22 - 7, 22 + 7, 22 - 7, 22 + 7, 110 - 20,
110 + 20)
# this warning is with respect of NEXT '''if a.o != None:'''
warning(
'Watch out, you are using an hardcoded dipole cut {} !!'.format(
default_tuple_for_cube))
else:
output_dipole = os.path.join(os.path.abspath(a.f), 'Output_Dipole')
if a.t != None:
# derivative mode
print('I will calculate derivatives into {} every {} frames'.format(
folder_root, a.t))
derivative_mode(os.path.abspath(a.f), a.t)
elif a.d != None:
# we need to enter Difference mode
print('I will calculate differences with {}'.format(a.d))
difference_mode(a.d)
elif a.m:
print('We are in dipole mode')
global_expression = folder_Gau + '*.h5'
list_of_wavefunctions = sorted(glob.glob(global_expression))
start_from = 0
if os.path.isfile(
output_dipole
): # I make sure that output exist and that I have same amount of lines...
count_output_lines = len(open(output_of_Grid).readlines())
count_regions_lines = len(open(output_dipole).readlines())
count_h5 = len(list_of_wavefunctions)
if count_regions_lines > count_h5:
err('something strange {} -> {}'.format(
count_h5, count_regions_lines))
start_from = count_regions_lines
all_h5_dict = readWholeH5toDict(all_h5)
print('This analysis will start from {}'.format(start_from))
for fn in list_of_wavefunctions[start_from:]:
wf = qp.retrieve_hdf5_data(fn, 'WF')
alltime = qp.retrieve_hdf5_data(fn, 'Time')[0]
#dipx, dipy, dipz = calculate_dipole(wf, all_h5_dict)
if a.o != None:
dipx, dipy, dipz, diagx, diagy, diagz, oodiag_x, oodiag_y, oodiag_z = calculate_dipole_fast_wrapper(
wf, all_h5_dict, default_tuple_for_cube)
else:
dipx, dipy, dipz, diagx, diagy, diagz, oodiag_x, oodiag_y, oodiag_z = calculate_dipole_fast_wrapper(
wf, all_h5_dict)
perm_x = ' '.join(['{}'.format(x) for x in diagx])
perm_y = ' '.join(['{}'.format(y) for y in diagy])
perm_z = ' '.join(['{}'.format(z) for z in diagz])
trans_x = ' '.join(['{}'.format(x) for x in oodiag_x])
trans_y = ' '.join(['{}'.format(y) for y in oodiag_y])
trans_z = ' '.join(['{}'.format(z) for z in oodiag_z])
out_string = '{} {} {} {} {} {} {} {} {} {}'.format(
alltime, dipx, dipy, dipz, perm_x, perm_y, perm_z, trans_x,
trans_y, trans_z)
# print(output_dipole)
with open(output_dipole, "a") as out_reg:
out_reg.write(out_string + '\n')
elif a.r != None:
# If we are in REGIONS mode
regions_file = os.path.abspath(a.r)
if os.path.isfile(regions_file):
global_expression = folder_Gau + '*.h5'
list_of_wavefunctions = sorted(glob.glob(global_expression))
start_from = 0
if os.path.isfile(output_regionsA):
count_output_lines = len(open(output_of_Grid).readlines())
count_regions_lines = len(open(output_regionsA).readlines())
count_h5 = len(list_of_wavefunctions)
if count_regions_lines > count_h5:
err('something strange {} -> {}'.format(
count_h5, count_regions_lines))
start_from = count_regions_lines
with open(regions_file, "rb") as input_file:
cubess = pickle.load(input_file)
regionsN = len(cubess)
print('\n\nI will start from {}\n\n'.format(start_from))
for fn in list_of_wavefunctions[start_from:]:
allwf = qp.retrieve_hdf5_data(fn, 'WF')
alltime = qp.retrieve_hdf5_data(fn, 'Time')[0]
outputString_reg = ""
for r in range(regionsN):
uno = allwf[:, :, :, 0] # Ground state
due = cubess[r]['cube']
value = np.linalg.norm(uno * due)**2
outputString_reg += " {} ".format(value)
with open(output_regionsA, "a") as out_reg:
print(outputString_reg)
out_reg.write(outputString_reg + '\n')
else:
err('I do not see the regions file'.format(regions_file))
else: # regions mode or not?
check_output_of_Grid(output_of_Grid)
global_expression = folder_Gau + '*.h5'
list_of_wavefunctions = sorted(glob.glob(global_expression))
start_from = 0
if os.path.isfile(output_of_this):
count_output_lines = len(open(output_of_Grid).readlines())
count_abs_lines = len(open(output_of_this).readlines())
count_h5 = len(list_of_wavefunctions)
if count_abs_lines > count_h5:
err('something strange {} -> {} -> {}'.format(
count_h5, count_abs_lines, count_output_lines))
# if Abs file is there, I need to skip all the wavefunctions I already calculated.
start_from = count_abs_lines
all_h5_dict = readWholeH5toDict(all_h5)
for single_wf in list_of_wavefunctions[start_from:]:
wf_dict = readWholeH5toDict(single_wf)
calculate_stuffs_on_WF(wf_dict, all_h5_dict, output_of_this)
def restart_propagation(inp, inputDict):
'''
This function restarts a propagation that has been stopped
'''
import glob
nameRoot = inputDict['outFol']
list_wave_h5 = sorted(glob.glob(nameRoot + '/Gaussian*.h5'))
last_wave_h5 = list_wave_h5[-1]
wf = retrieve_hdf5_data(last_wave_h5, 'WF')
t = retrieve_hdf5_data(last_wave_h5, 'Time')[1] # [1] is atomic units
kind = inp['kind']
deltasGraph = inputDict['deltasGraph']
counter = len(list_wave_h5) - 1
dt = inputDict['dt']
fulltime = inputDict['fullTime']
fulltimeSteps = int(fulltime / dt)
outputFile = os.path.join(nameRoot, 'output')
outputFileP = os.path.join(nameRoot, 'outputPopul')
outputFileA = os.path.join(nameRoot, 'Output_Abs')
if (inputDict['fullTime'] == inp['fullTime']):
good('Safe restart with same fulltime')
#h5_data_file = os.path.join(nameRoot,'allInput.h5')
else:
h5_data_file = os.path.join(nameRoot, 'allInput.h5')
dict_all_data = readWholeH5toDict(h5_data_file)
dict_all_data['fullTime'] = inputDict['fullTime']
writeH5fileDict(h5_data_file, dict_all_data)
good('different fullTime detected and allInput updated')
print('\ntail -f {}\n'.format(outputFileP))
CEnergy, Cpropagator = select_propagator(kind)
good('Cpropagator version: {}'.format(version_Cpropagator()))
ii_initial = counter * deltasGraph
print('I will do {} more steps.\n'.format(fulltimeSteps - ii_initial))
if True:
print(
'Calculation restart forced on me... I assume you did everything you need'
)
else:
warning('Did you restart this from a finished calculation?')
strout = "rm {}\nsed -i '$ d' {}\nsed -i '$ d' {}\n"
print(strout.format(last_wave_h5, outputFile, outputFileP))
input("Press Enter to continue...")
strOUT = '{} {} {}'.format(ii_initial, counter, fulltimeSteps)
good(strOUT)
for ii in range(ii_initial, fulltimeSteps):
#print('ii = {}'.format(ii))
if ((ii % deltasGraph) == 0 or ii == fulltimeSteps - 1):
# async is awesome. But it is not needed in 1d and maybe in 2d.
if kind == '3D':
asyncFun(doAsyncStuffs, wf, t, ii, inp, inputDict, counter,
outputFile, outputFileP, outputFileA, CEnergy)
else:
doAsyncStuffs(wf, t, ii, inp, inputDict, counter, outputFile,
outputFileP, outputFileA, CEnergy)
counter += 1
wf = Crk4Ene3d(Cpropagator, t, wf, inp)
t = t + dt
def propagate3D(dataDict, inputDict):
'''
Two dictionaries, one from data file and one from input file
it starts and run the 3d propagation of the wavefunction...
'''
printDict(inputDict)
printDictKeys(dataDict)
printDictKeys(inputDict)
#startState = inputDict['states']
_, _, _, nstates = dataDict['potCube'].shape
phiL, gamL, theL, natoms, _ = dataDict['geoCUBE'].shape
# INITIAL WF default values
if 'factor' in inputDict:
factor = inputDict['factor']
warning('WF widened using factor: {}'.format(factor))
else:
factor = 1
if 'displ' in inputDict:
displ = inputDict['displ']
else:
displ = (0, 0, 0)
if 'init_mom' in inputDict:
init_mom = inputDict['init_mom']
else:
init_mom = (0, 0, 0)
if 'initial_state' in inputDict:
initial_state = inputDict['initial_state']
warning(
'Initial gaussian wavepacket in state {}'.format(initial_state))
else:
initial_state = 0
wf = np.zeros((phiL, gamL, theL, nstates), dtype=complex)
print(initial_state)
wf[:, :, :,
initial_state] = initialCondition3d(wf[:, :, :, initial_state],
dataDict, factor, displ, init_mom)
# Take values array from labels (radians already)
phis, gams, thes = fromLabelsToFloats(dataDict)
# take step
dphi = phis[0] - phis[1]
dgam = gams[0] - gams[1]
dthe = thes[0] - thes[1]
inp = {
'dt': inputDict['dt'],
'fullTime': inputDict['fullTime'],
'phiL': phiL,
'gamL': gamL,
'theL': theL,
'natoms': natoms,
'phis': phis,
'gams': gams,
'thes': thes,
'dphi': dphi,
'dgam': dgam,
'dthe': dthe,
'potCube': dataDict['potCube'],
'kinCube': dataDict['kinCube'],
'dipCube': dataDict['dipCUBE'],
'nacCube': dataDict['smoCube'],
'pulseX': inputDict['pulseX'],
'pulseY': inputDict['pulseY'],
'pulseZ': inputDict['pulseZ'],
'nstates': nstates,
'kind': inputDict['kind'],
}
#########################################
# Here the cube expansion/interpolation #
#########################################
inp = expandcube(inp)
########################################
# Potentials to Zero and normalization #
########################################
inp['potCube'] = dataDict['potCube'] - np.amin(dataDict['potCube'])
norm_wf = np.linalg.norm(wf)
good('starting NORM deviation : {}'.format(1 - norm_wf))
# magnify the potcube
if 'enePot' in inputDict:
enePot = inputDict['enePot']
inp['potCube'] = inp['potCube'] * enePot
if enePot == 0:
warning('This simulation is done with zero Potential energy')
elif enePot == 1:
good('Simulation done with original Potential energy')
else:
warning('The potential energy has been magnified {} times'.format(
enePot))
# constant the kinCube
kinK = False
if kinK:
kokoko = 1000
inp['kinCube'] = inp['kinCube'] * kokoko
warning('kincube divided by {}'.format(kokoko))
if 'multiply_nac' in inputDict:
# this keyword can be used to multiply NACs. It works with a float or a list of triplet
# multiply_nac : 10 -> will multiply all by 10
# multiply_nac : [[1,2,10.0],[3,4,5.0]] -> will multiply 1,2 by 10 and 3,4 by 5
nac_multiplier = inputDict['multiply_nac']
if type(nac_multiplier) == int or type(nac_multiplier) == float:
warning('all Nacs are multiplied by {}'.format(nac_multiplier))
inp['nacCube'] = inp['nacCube'] * nac_multiplier
if type(nac_multiplier) == list:
warning('There is a list of nac multiplications, check input')
for state_one, state_two, multiply_factor in nac_multiplier:
inp['nacCube'][:, :, :, state_one, state_two, :] = inp[
'nacCube'][:, :, :, state_one,
state_two, :] * multiply_factor
inp['nacCube'][:, :, :, state_two, state_one, :] = inp[
'nacCube'][:, :, :, state_two,
state_one, :] * multiply_factor
warning(
'NACS corresponding of state {} and state {} are multiplied by {}'
.format(state_one, state_two, multiply_factor))
inp['Nac_multiplier'] = nac_multiplier
nameRoot = create_enumerated_folder(inputDict['outFol'])
inputDict['outFol'] = nameRoot
inp['outFol'] = nameRoot
numStates = inputDict['states']
###################
# Absorbing Thing #
###################
if 'absorb' in inputDict:
good('ABSORBING POTENTIAL is taken from file')
file_absorb = inputDict['absorb']
print('{}'.format(file_absorb))
inp['absorb'] = retrieve_hdf5_data(file_absorb, 'absorb')
else:
good('NO ABSORBING POTENTIAL')
inp['absorb'] = np.zeros_like(inp['potCube'])
################
# slice states #
################
kind = inp['kind']
# Take equilibrium points from directionFile
# warning('This is a bad equilibriumfinder')
# gsm_phi_ind, gsm_gam_ind, gsm_the_ind = equilibriumIndex(inputDict['directions1'],dataDict)
gsm_phi_ind, gsm_gam_ind, gsm_the_ind = (29, 28, 55)
warning('You inserted equilibrium points by hand: {} {} {}'.format(
gsm_phi_ind, gsm_gam_ind, gsm_the_ind))
inp['nstates'] = numStates
if kind == '3d':
inp['potCube'] = inp['potCube'][:, :, :, :numStates]
inp['kinCube'] = inp['kinCube'][:, :, :]
inp['dipCube'] = inp['dipCube'][:, :, :, :, :numStates, :numStates]
wf = wf[:, :, :, :numStates]
good('Propagation in 3D.')
print(
'\nDimensions:\nPhi: {}\nGam: {}\nThet: {}\nNstates: {}\nNatoms: {}\n'
.format(phiL, gamL, theL, numStates, natoms))
elif kind == 'GamThe':
inp['potCube'] = inp['potCube'][gsm_phi_ind, :, :, :numStates]
inp['kinCube'] = inp['kinCube'][gsm_phi_ind, :, :]
inp['dipCube'] = inp['dipCube'][
gsm_phi_ind, :, :, :, :numStates, :numStates]
wf = wf[gsm_phi_ind, :, :, :numStates]
good('Propagation in GAM-THE with Phi {}'.format(gsm_phi_ind))
print('Shapes: P:{} K:{} W:{} D:{}'.format(inp['potCube'].shape,
inp['kinCube'].shape,
wf.shape,
inp['dipCube'].shape))
print('\nDimensions:\nGam: {}\nThe: {}\nNstates: {}\nNatoms: {}\n'.
format(gamL, theL, numStates, natoms))
norm_wf = np.linalg.norm(wf)
wf = wf / norm_wf
elif kind == 'Phi':
inp['potCube'] = inp['potCube'][:, gsm_gam_ind,
gsm_the_ind, :numStates]
inp['kinCube'] = inp['kinCube'][:, gsm_gam_ind, gsm_the_ind]
inp['dipCube'] = inp['dipCube'][:, gsm_gam_ind,
gsm_the_ind, :, :numStates, :numStates]
wf = wf[:, gsm_gam_ind, gsm_the_ind, :numStates]
good('Propagation in PHI with Gam {} and The {}'.format(
gsm_gam_ind, gsm_the_ind))
print('Shapes: P:{} K:{} W:{} D:{}'.format(inp['potCube'].shape,
inp['kinCube'].shape,
wf.shape,
inp['dipCube'].shape))
print('\nDimensions:\nPhi: {}\nNstates: {}\nNatoms: {}\n'.format(
phiL, numStates, natoms))
norm_wf = np.linalg.norm(wf)
wf = wf / norm_wf
elif kind == 'Gam':
inp['potCube'] = inp['potCube'][gsm_phi_ind, :,
gsm_the_ind, :numStates]
inp['kinCube'] = inp['kinCube'][gsm_phi_ind, :, gsm_the_ind]
inp['dipCube'] = inp['dipCube'][gsm_phi_ind, :,
gsm_the_ind, :, :numStates, :numStates]
wf = wf[gsm_phi_ind, :, gsm_the_ind, :numStates]
good('Propagation in GAM with Phi {} and The {}'.format(
gsm_phi_ind, gsm_the_ind))
print('Shapes: P:{} K:{} W:{} D:{}'.format(inp['potCube'].shape,
inp['kinCube'].shape,
wf.shape,
inp['dipCube'].shape))
print('\nDimensions:\nGam: {}\nNstates: {}\nNatoms: {}\n'.format(
gamL, numStates, natoms))
norm_wf = np.linalg.norm(wf)
wf = wf / norm_wf
elif kind == 'The':
sposta = False
if sposta:
gsm_phi_ind = 20
gsm_gam_ind = 20
warning('Phi is {}, NOT EQUILIBRIUM'.format(gsm_phi_ind))
warning('Gam is {}, NOT EQUILIBRIUM'.format(gsm_gam_ind))
inp['potCube'] = inp['potCube'][gsm_phi_ind,
gsm_gam_ind, :, :numStates]
inp['absorb'] = inp['absorb'][gsm_phi_ind, gsm_gam_ind, :, :numStates]
inp['kinCube'] = inp['kinCube'][gsm_phi_ind, gsm_gam_ind, :]
inp['dipCube'] = inp['dipCube'][
gsm_phi_ind, gsm_gam_ind, :, :, :numStates, :numStates]
inp['nacCube'] = inp['nacCube'][
gsm_phi_ind, gsm_gam_ind, :, :numStates, :numStates, :]
wf = wf[gsm_phi_ind, gsm_gam_ind, :, :numStates]
# doubleGridPoints
doubleThis = False
if doubleThis:
warning('POINTS DOUBLED ALONG THETA')
inp['thes'] = doubleAxespoins(inp['thes'])
inp['theL'] = inp['thes'].size
inp['dthe'] = inp['thes'][0] - inp['thes'][1]
inp['potCube'] = np.array(
[doubleAxespoins(x) for x in inp['potCube'].T]).T
newWf = np.empty((inp['theL'], numStates), dtype=complex)
for ssssss in range(numStates):
newWf[:, ssssss] = doubleAxespoins(wf[:, ssssss])
wf = newWf
newNac = np.empty((inp['theL'], numStates, numStates, 3))
for nnn in range(2):
for mmm in range(2):
for aaa in range(3):
newNac[:, nnn, mmm,
aaa] = doubleAxespoins(inp['nacCube'][:, nnn,
mmm, aaa])
inp['nacCube'] = newNac
newKin = np.empty((inp['theL'], 9, 3))
for nnn in range(9):
for mmm in range(3):
newKin[:, nnn,
mmm] = doubleAxespoins(inp['kinCube'][:, nnn, mmm])
inp['kinCube'] = newKin
good('Propagation in THE with Phi {} and Gam {}'.format(
gsm_phi_ind, gsm_gam_ind))
print('Shapes: P:{} K:{} W:{} D:{}'.format(inp['potCube'].shape,
inp['kinCube'].shape,
wf.shape,
inp['dipCube'].shape))
print('\nDimensions:\nThe: {}\nNstates: {}\nNatoms: {}\n'.format(
theL, numStates, natoms))
norm_wf = np.linalg.norm(wf)
wf = wf / norm_wf
else:
err('I do not recognize the kind')
initial_time_simulation = 0.0
# take a wf from file (and not from initial condition)
if 'initialFile' in inputDict:
warning('we are taking initial wf from file')
wffn = inputDict['initialFile']
print('File -> {}'.format(wffn))
wf_not_norm = retrieve_hdf5_data(wffn, 'WF')
initial_time_simulation = retrieve_hdf5_data(wffn,
'Time')[1] # in hartree
#wf = wf_not_norm/np.linalg.norm(wf_not_norm)
wf = wf_not_norm
#############################
# PROPAGATOR SELECTION HERE #
#############################
CEnergy, Cpropagator = select_propagator(kind)
good('Cpropagator version: {}'.format(version_Cpropagator()))
# INITIAL DYNAMICS VALUES
dt = inp['dt']
if 'reverse_time' in inputDict:
warning('Time is reversed !!')
dt = -dt
Cpropagator = Cderivative3dMu_reverse_time
t = initial_time_simulation
counter = 0
fulltime = inp['fullTime']
fulltimeSteps = int(fulltime / abs(dt))
deltasGraph = inputDict['deltasGraph']
print('I will do {} steps.\n'.format(fulltimeSteps))
outputFile = os.path.join(nameRoot, 'output')
outputFileP = os.path.join(nameRoot, 'outputPopul')
outputFileA = os.path.join(nameRoot, 'Output_Abs')
print('\ntail -f {}\n'.format(outputFileP))
if inputDict['readme']:
outputFilereadme = os.path.join(nameRoot, 'README')
with open(outputFilereadme, "w") as oofRR:
oofRR.write(inputDict['readme'])
print('file readme written')
# calculating initial total/potential/kinetic
kin, pot, pul, absS = CEnergy(t, wf, inp)
kinetic = np.vdot(wf, kin)
potential = np.vdot(wf, pot)
pulse_interaction = np.vdot(wf, pul)
initialTotal = kinetic + potential + pulse_interaction
inp['initialTotal'] = initialTotal.real
# to give the graph a nice range
inp['vmax_value'] = abs2(wf).max()
# graph the pulse
graphic_Pulse(inp)
# saving input data in h5 file
dataH5filename = os.path.join(nameRoot, 'allInput.h5')
writeH5fileDict(dataH5filename, inp)
# print top of table
header = ' Coun | step N | fs | NORM devia. | Kin. Energy | Pot. Energy | Total Energy | Tot devia. | Pulse_Inter. | Pulse X | Pulse Y | Pulse Z | Norm Loss |'
bar = ('-' * (len(header)))
print('Energies in ElectronVolt \n{}\n{}\n{}'.format(bar, header, bar))
for ii in range(fulltimeSteps):
if (ii % deltasGraph) == 0 or ii == fulltimeSteps - 1:
# async is awesome. But it is not needed in 1d and maybe in 2d.
if kind == '3D':
asyncFun(doAsyncStuffs, wf, t, ii, inp, inputDict, counter,
outputFile, outputFileP, outputFileA, CEnergy)
else:
doAsyncStuffs(wf, t, ii, inp, inputDict, counter, outputFile,
outputFileP, outputFileA, CEnergy)
counter += 1
wf = Crk4Ene3d(Cpropagator, t, wf, inp)
t = t + dt
