def nmdGulp(latVec, latType, dim, mass, freqConv, gulpName, gulpTrans, \
gulpExe, numModes, numAtomsUC, kpt):
freq = np.zeros( (kpt[:,0].size, numModes), dtype=float)
eigvec = np.zeros( (kpt[:,0].size, numModes, numModes), dtype=complex)
vel = np.zeros( (kpt[:,0].size, numModes, 3), dtype=float)
for ikpt in range(kpt[:,0].size):
strchg = dict({ 'tempName' : gulpTrans,
'MASS' : '{0:10.10f}'.format(mass),
'KPT' : '{0:.10f} {1:.10f} {2:.10f}'.format(kpt[ikpt,0], \
kpt[ikpt,1], kpt[ikpt,2]),
'ALAT' : '{0:.10f} {1:.10f} {2:.10f}'.format(latVec, \
latVec, latVec)
})
freq[ikpt,:] = gp.freq(strchg, numAtomsUC, gulpName, gulpTrans, \
gulpExe=gulpExe) * freqConv
vel[ikpt,:,:] = gp.vel(strchg, numAtomsUC, gulpName, gulpTrans, \
kpt[ikpt,:], latVec, gulpExe=gulpExe)
eigvec[ikpt,:,:] = gp.eig(strchg, numAtomsUC, gulpName, gulpTrans, \
kpt[ikpt,:], gulpExe=gulpExe)
return freq, vel, eigvec
# 100 Direction, Create kpts
kpt = np.zeros( (numKpts, 3), dtype=float)
kpt[:, 0] = np.linspace(0, 0.5, num=numKpts)
for ikpt in range(numKpts):
strainalat = alat[itemp] * (1.0 + strains[istrain])
strchg = dict({ 'tempName' : tempName,
'MASS' : '{:10.10f}'.format(mass),
'KPT' : '{:.10f} {:.10f} {:.10f}'.format(kpt[ikpt,0], kpt[ikpt,1], kpt[ikpt,2]),
'ALAT' :'{:.10f} {:.10f} {:.10f}'.format(strainalat, strainalat, strainalat)
})
freq[itemp, istrain, ikpt, 0, :] = \
gp.freq(strchg, numAtomsUC, gulpName, tempName) * freqConv
# 110 Direction, Create kpts
kpt = np.zeros( (numKpts, 3), dtype=float)
kpt[:, 0] = np.linspace(0, 0.5, num=numKpts)
kpt[:, 1] = np.linspace(0, 0.5, num=numKpts)
for ikpt in range(numKpts):
strainalat = alat[itemp] * (1.0 + strains[istrain])
strchg = dict({ 'tempName' : tempName,
'MASS' : '{:10.10f}'.format(mass),
'KPT' : '{:.10f} {:.10f} {:.10f}'.format(kpt[ikpt,0], kpt[ikpt,1], kpt[ikpt,2]),
'ALAT' :'{:.10f} {:.10f} {:.10f}'.format(strainalat, strainalat, strainalat)
})