def init(inidic):
try:
q_cl = inidic['q_cl']
exbe = inidic['exbe']
except:
q_cl = 'q'
exbe = 0
npsd = inidic['npsd']
pade = inidic['pade']
temp = inidic['temp']
jomg = inidic['jomg']
nmod = len(jomg)
nind = 0
mode = []
for m in xrange(nmod):
try:
ndru = len(jomg[m]['jdru'])
except:
ndru = 0
try:
nsdr = len(jomg[m]['jsdr'])
except:
nsdr = 0
try:
nqdr = len(jomg[m]['jqdr'])
except:
nqdr = 0
nper = ndru + 2 * nsdr + 3 * nqdr + npsd
nind += nper
mode.extend([m for i in xrange(nper)])
mode = np.array(mode)
delr = np.zeros(nmod, dtype=float)
expn = np.zeros(nind, dtype=complex)
etal = np.zeros(nind, dtype=complex)
etar = np.zeros(nind, dtype=complex)
etaa = np.zeros(nind, dtype=float)
bdip = np.zeros(nind, dtype=float)
pole, resi, rn, tn = PSD(npsd, BoseFermi=1, pade=pade)
iind = 0
for m in xrange(nmod):
# Dru
try:
jdru = jomg[m]['jdru']
except:
jdru = []
# Sdr
try:
jsdr = jomg[m]['jsdr']
except:
jsdr = []
# Qdr
try:
jqdr = jomg[m]['jqdr']
except:
jqdr = []
# Num
ndru = len(jdru)
nsdr = len(jsdr)
nqdr = len(jqdr)
for idru in xrange(ndru):
if len(jdru[idru]) != 2:
raise ValueError('Invalid drude input')
lamd, gamd = jdru[idru][0], jdru[idru][1]
expn[iind] = gamd
etal[iind] = -2.J * lamd * gamd * fBose(-1.J * gamd / temp, pole,
resi, rn, tn, exbe)
if q_cl == 'cl':
etal[iind] = etal[iind].real
etar[iind] = etal[iind].conj()
etaa[iind] = abs(etal[iind])
delr[m] += 2. * lamd * gamd / temp * rn
iind += 1
for isdr in xrange(nsdr):
if len(jsdr[isdr]) != 3:
raise ValueError('Invalid BO input')
lams, omgs, gams = jsdr[isdr][0], jsdr[isdr][1], jsdr[isdr][2]
jind = iind + 1
etaBO = 2. * lams * omgs * omgs * gams
Delta = omgs * omgs - gams * gams / 4.0
delr[m] += etaBO * tn / (temp**3)
if Delta > 0:
OmgB = sqrt(Delta)
expn[iind] = 0.5 * gams + 1.J * OmgB
expn[jind] = 0.5 * gams - 1.J * OmgB
elif Delta < 0:
OmgB = sqrt(-Delta)
expn[iind] = 0.5 * gams + OmgB
expn[jind] = 0.5 * gams - OmgB
else:
raise ValueError("Not prepared for Delta=0")
z1, z2 = -1.J * expn[iind], -1.J * expn[jind]
etal[iind] = -2.J * etaBO * z1 / (
2. * z1 * (z1 + z2) *
(z1 - z2)) * fBose(z1 / temp, pole, resi, rn, tn, exbe)
etal[jind] = -2.J * etaBO * z2 / (
2. * z2 * (z2 + z1) *
(z2 - z1)) * fBose(z2 / temp, pole, resi, rn, tn, exbe)
if Delta > 0:
if q_cl == 'cl':
etal[iind], etal[jind] = 0.5*(etal[iind]+etal[jind].conj()), \
0.5*(etal[jind]+etal[iind].conj())
etar[iind] = etal[jind].conj()
etar[jind] = etal[iind].conj()
etaa[iind] = etaa[jind] = sqrt(
abs(etal[iind]) * abs(etal[jind]))
elif Delta < 0:
if q_cl == 'cl':
etal[iind], etal[jind] = etal[iind].real, etal[jind].real
etar[iind] = etal[iind].conj()
etar[jind] = etal[jind].conj()
etaa[iind] = abs(etal[iind])
etaa[jind] = abs(etal[jind])
else:
raise ValueError("Not prepared for Delta=0")
iind += 2
for iqdr in xrange(nqdr):
if len(jqdr[iqdr]) != 4:
raise ValueError('Invalid Jw input')
lams, omgs, lamt, gamt = jqdr[iqdr][0], jqdr[iqdr][1], jqdr[iqdr][
2], jqdr[iqdr][3]
jind = iind + 1
kind = iind + 2
expn[iind], expn[jind], expn[kind] = qdrgm(jqdr[iqdr])
etaBO = 2.0 * lams * lamt * (omgs * gamt)**2
z0, z1, z2 = -1.J * expn[iind], -1.J * expn[jind], -1.J * expn[kind]
etal[iind] = -1.J * etaBO / (
(z0**2 - z1**2) *
(z0**2 - z2**2)) * fBose(z0 / temp, pole, resi, rn, tn, exbe)
etal[jind] = -1.J * etaBO / (
(z1**2 - z0**2) *
(z1**2 - z2**2)) * fBose(z1 / temp, pole, resi, rn, tn, exbe)
etal[kind] = -1.J * etaBO / (
(z2**2 - z0**2) *
(z2**2 - z1**2)) * fBose(z2 / temp, pole, resi, rn, tn, exbe)
if (all(abs(expn[iind:kind + 1].imag) < 1.0e-10)):
etar[iind:kind + 1] = etal[iind:kind + 1].conj()
etaa[iind:kind + 1] = abs(etal[iind:kind + 1])
if q_cl == 'cl':
etal[iind:kind + 1] = etal[iind:kind + 1].real
etar[iind:kind + 1] = etal[iind:kind + 1].conj()
etaa[iind:kind + 1] = abs(etal[iind:kind + 1])
else:
etar[iind] = etal[iind].conj()
etar[jind] = etal[kind].conj()
etar[kind] = etal[jind].conj()
etaa[iind] = abs(etal[iind])
etaa[jind] = etaa[kind] = sqrt(
abs(etal[jind]) * abs(etal[kind]))
if q_cl == 'cl':
etal[iind] = etal[iind].real
etar[iind] = etal[iind].conj()
etaa[iind] = abs(etal[iind])
etal[jind], etal[kind] = 0.5*(etal[jind]+etal[kind].conj()), \
0.5*(etal[kind]+etal[jind].conj())
etar[jind] = etal[kind].conj()
etar[kind] = etal[jind].conj()
etaa[jind] = etaa[kind] = sqrt(
abs(etal[jind]) * abs(etal[kind]))
iind += 3
for ipsd in xrange(npsd):
zomg = -1.J * pole[ipsd] * temp
jsmd = sum(jwdru(zomg, x) for x in jdru)
jsms = sum(jwsdr(zomg, x) for x in jsdr)
jsmq = sum(jwqdr(zomg, x) for x in jqdr)
jsum = jsmd + jsms + jsmq
expn[iind] = pole[ipsd] * temp
etal[iind] = -2.J * resi[ipsd] * temp * jsum
etar[iind] = etal[iind].conj()
etaa[iind] = abs(etal[iind])
iind += 1
arma.save(mode, inidic['modeFile'])
arma.save(etal, inidic['etalFile'])
arma.save(etar, inidic['etarFile'])
arma.save(etaa, inidic['etaaFile'])
arma.save(expn, inidic['expnFile'])
arma.save(delr, inidic['delrFile'])
try:
arma.save(bdip, inidic['bdipFile'])
except:
print 'bdipFile not provided!'
pass
return etal, expn
def init (inidic,hams,qmds):
arma.save (hams,inidic['hamsFile'])
arma.save (qmds,inidic['qmdsFile'])
def init (inidic):
try:
q_cl = inidic['q_cl']
exbe = inidic['exbe']
except:
q_cl = 'q'
exbe = 0
npsd = inidic['npsd']
pade = inidic['pade']
temp = inidic['temp']
jomg = inidic['jomg']
nmod = len(jomg)
nind = 0
mode = []
for m in xrange(nmod):
try:
nsdr = len(jomg[m]['jsdr'])
except:
nsdr = 0
nper = 2*nsdr+npsd
nind += nper
mode.extend([m for i in xrange(nper)])
mode = np.array(mode)
delr = np.zeros(nmod,dtype=float)
expn = np.zeros(nind,dtype=complex)
etal = np.zeros(nind,dtype=complex)
etar = np.zeros(nind,dtype=complex)
etaa = np.zeros(nind,dtype=float)
pole, resi, rn, tn = PSD (npsd,BoseFermi=1,pade=pade)
iind = 0
for m in xrange(nmod):
try:
jsdr = jomg[m]['jsdr']
except:
jsdr = []
nsdr = len(jsdr)
for isdr in xrange(nsdr):
if len(jsdr[isdr]) != 3:
raise ValueError('Invalid BO input')
lams, omgs, gams = jsdr[isdr][0], jsdr[isdr][1], jsdr[isdr][2]
jind = iind+1
etaBO = omgs*gams
Delta = omgs*omgs-gams*gams/4.0
delr[m] += etaBO*tn/(temp**3)
if Delta > 0:
OmgB = sqrt(Delta)
expn[iind] = 0.5*gams+1.J*OmgB
expn[jind] = 0.5*gams-1.J*OmgB
elif Delta < 0:
OmgB = sqrt(-Delta)
expn[iind] = 0.5*gams+OmgB
expn[jind] = 0.5*gams-OmgB
else:
raise ValueError("Not prepared for Delta=0")
z1, z2 = -1.J*expn[iind], -1.J*expn[jind]
etal[iind] = -2.J*etaBO*z1/(2.*z1*(z1+z2)*(z1-z2))*fBose(z1/temp,pole,resi,rn,tn,exbe)
etal[jind] = -2.J*etaBO*z2/(2.*z2*(z2+z1)*(z2-z1))*fBose(z2/temp,pole,resi,rn,tn,exbe)
if Delta > 0:
if q_cl == 'cl':
etal[iind], etal[jind] = 0.5*(etal[iind]+etal[jind].conj()), \
0.5*(etal[jind]+etal[iind].conj())
etar[iind] = etal[jind].conj()
etar[jind] = etal[iind].conj()
etaa[iind] = etaa[jind] = sqrt(abs(etal[iind])*abs(etal[jind]))
elif Delta < 0:
if q_cl == 'cl':
etal[iind], etal[jind] = etal[iind].real, etal[jind].real
etar[iind] = etal[iind].conj()
etar[jind] = etal[jind].conj()
etaa[iind] = abs(etal[iind])
etaa[jind] = abs(etal[jind])
else:
raise ValueError("Not prepared for Delta=0")
iind += 2
for ipsd in xrange(npsd):
zomg = -1.J*pole[ipsd]*temp
jsum = sum(jwsdr(zomg,x) for x in jsdr)
expn[iind] = pole[ipsd]*temp
etal[iind] = -2.J*resi[ipsd]*temp*jsum
etar[iind] = etal[iind].conj()
etaa[iind] = abs(etal[iind])
iind += 1
arma.save (mode,inidic['modeFile'])
arma.save (etal,inidic['etalFile'])
arma.save (etar,inidic['etarFile'])
arma.save (etaa,inidic['etaaFile'])
arma.save (expn,inidic['expnFile'])
arma.save (delr,inidic['delrFile'])
return etal, expn
def init(inidic):
try:
q_cl = inidic['q_cl']
exbe = inidic['exbe']
except:
q_cl = 'q'
exbe = 0
npsd = inidic['npsd']
pade = inidic['pade']
temp = inidic['temp']
jomg = inidic['jomg']
nmod = len(jomg)
nind = 0
mode = []
for m in xrange(nmod):
try:
ndru = len(jomg[m]['jdru'])
except:
ndru = 0
try:
nsdr = len(jomg[m]['jsdr'])
except:
nsdr = 0
nper = ndru + 2 * nsdr + npsd
nind += nper
mode.extend([m for i in xrange(nper)])
mode = np.array(mode)
delr = np.zeros(nmod, dtype=float)
expn = np.zeros(nind, dtype=complex)
etal = np.zeros(nind, dtype=complex)
etar = np.zeros(nind, dtype=complex)
etaa = np.zeros(nind, dtype=float)
bdip = np.zeros(nind, dtype=float)
#try:
# amod = inidic['amod'] # array of dru, sdr or all
# fmod = inidic['fmod'] # array of mode strength
#except:
# print 'amod and/or fmod are not provided!'
pole, resi, rn, tn = PSD(npsd, BoseFermi=1, pade=pade)
"""
!TEST
"""
#print 'pole', pole
#print 'resi', resi
#print 'rn = %16.6e'%rn, 'tn = %16.6e'%tn
iind = 0
for m in xrange(nmod):
try:
jdru = jomg[m]['jdru']
except:
jdru = []
try:
jsdr = jomg[m]['jsdr']
except:
jsdr = []
ndru = len(jdru)
nsdr = len(jsdr)
for idru in xrange(ndru):
if len(jdru[idru]) != 2:
raise ValueError('Invalid drude input')
lamd, gamd = jdru[idru][0], jdru[idru][1]
expn[iind] = gamd
etal[iind] = -2.J * lamd * gamd * fBose(-1.J * gamd / temp, pole,
resi, rn, tn, exbe)
if q_cl == 'cl':
etal[iind] = etal[iind].real
etar[iind] = etal[iind].conj()
etaa[iind] = abs(etal[iind])
delr[m] += 2. * lamd * gamd / temp * rn
try:
if amod[m] == 'dru' or amod[m] == 'all':
bdip[iind] = fmod[m]
except:
pass
iind += 1
for isdr in xrange(nsdr):
if len(jsdr[isdr]) != 3:
raise ValueError('Invalid BO input')
lams, omgs, gams = jsdr[isdr][0], jsdr[isdr][1], jsdr[isdr][2]
jind = iind + 1
etaBO = 2. * lams * omgs * omgs * gams
Delta = omgs * omgs - gams * gams / 4.0
delr[m] += etaBO * tn / (temp**3)
if Delta > 0:
OmgB = sqrt(Delta)
expn[iind] = 0.5 * gams + 1.J * OmgB
expn[jind] = 0.5 * gams - 1.J * OmgB
elif Delta < 0:
OmgB = sqrt(-Delta)
expn[iind] = 0.5 * gams + OmgB
expn[jind] = 0.5 * gams - OmgB
else:
raise ValueError("Not prepared for Delta=0")
z1, z2 = -1.J * expn[iind], -1.J * expn[jind]
etal[iind] = -2.J * etaBO * z1 / (
2. * z1 * (z1 + z2) *
(z1 - z2)) * fBose(z1 / temp, pole, resi, rn, tn, exbe)
etal[jind] = -2.J * etaBO * z2 / (
2. * z2 * (z2 + z1) *
(z2 - z1)) * fBose(z2 / temp, pole, resi, rn, tn, exbe)
if Delta > 0:
if q_cl == 'cl':
etal[iind], etal[jind] = 0.5*(etal[iind]+etal[jind].conj()), \
0.5*(etal[jind]+etal[iind].conj())
etar[iind] = etal[jind].conj()
etar[jind] = etal[iind].conj()
etaa[iind] = etaa[jind] = sqrt(
abs(etal[iind]) * abs(etal[jind]))
elif Delta < 0:
if q_cl == 'cl':
etal[iind], etal[jind] = etal[iind].real, etal[jind].real
etar[iind] = etal[iind].conj()
etar[jind] = etal[jind].conj()
etaa[iind] = abs(etal[iind])
etaa[jind] = abs(etal[jind])
else:
raise ValueError("Not prepared for Delta=0")
try:
if amod[m] == 'sdr' or amod[m] == 'all':
bdip[iind] = fmod[m]
bdip[jind] = fmod[m]
except:
pass
iind += 2
for ipsd in xrange(npsd):
zomg = -1.J * pole[ipsd] * temp
jsmd = sum(jwdru(zomg, x) for x in jdru)
jsms = sum(jwsdr(zomg, x) for x in jsdr)
jsum = jsmd + jsms
expn[iind] = pole[ipsd] * temp
etal[iind] = -2.J * resi[ipsd] * temp * jsum
etar[iind] = etal[iind].conj()
etaa[iind] = abs(etal[iind])
try:
if amod[m] == 'all':
#print 'all:', jsmd, jsms, jsum
bdip[iind] = fmod[m]
#print bdip[iind]
elif amod[m] == 'dru':
#print 'dru:', jsmd, jsum
bdip[iind] = (jsmd / jsum).real * fmod[m]
#print bdip[iind]
elif amod[m] == 'sdr':
#print 'sdr:', jsms, jsum
bdip[iind] = (jsms / jsum).real * fmod[m]
#print bdip[iind]
except:
pass
iind += 1
"""
!! Test
"""
#x2 = sum(etal).real
#xp = sum(etal/expn)
#print 'npsd =', npsd
#print 'sum ck/gk =', xp
#lams, omgs, gams = jsdr[0][0], jsdr[0][1], jsdr[0][2]
#print 'ti_c(w0) = ', 2.0*lams*omgs*(gams*temp/omgs**3-0.5J/omgs)
#eta1 = (expn[0]*x2-omgs**2*xp)/(expn[0]-expn[1])
#eta2 = (expn[1]*x2-omgs**2*xp)/(expn[1]-expn[0])
#print 'eta1 = ', eta1
#print 'eta2 = ', eta2
#print 'delta_2 =', eta1*expn[0]+eta2*expn[1]
#print (x2-2.0*lams*omgs*temp/omgs)*gams+0.5J*omgs*2.0*lams*omgs
arma.save(mode, inidic['modeFile'])
arma.save(etal, inidic['etalFile'])
arma.save(etar, inidic['etarFile'])
arma.save(etaa, inidic['etaaFile'])
arma.save(expn, inidic['expnFile'])
arma.save(delr, inidic['delrFile'])
def init(inidic, hams, qmds):
arma.save(hams, inidic['hamsFile'])
arma.save(qmds, inidic['qmdsFile'])
def init(inidic):
nmod = inidic['nmod']
npsd = inidic['npsd']
pade = inidic['pade']
temp = inidic['temp']
ndru = max([len(m['jdru']) for m in inidic['mode']])
nsdr = max([len(m['jsdr']) for m in inidic['mode']])
nper = ndru + 2 * nsdr + npsd
delr = np.zeros(nmod, dtype=float)
expn = np.zeros((nmod, nper), dtype=complex)
etal = np.zeros((nmod, nper), dtype=complex)
etar = np.zeros((nmod, nper), dtype=complex)
etaa = np.zeros((nmod, nper), dtype=float)
pole, resi, rn, tn = PSD(npsd, BoseFermi=1, pade=pade)
for m in xrange(nmod):
jdru = inidic['mode'][m]['jdru']
for idru in xrange(len(jdru)):
lamd, gamd = jdru[idru]['lamd'], jdru[idru]['gamd']
iper = idru
expn[m, iper] = gamd
etal[m, iper] = -2.J * lamd * gamd * fBose(-1.J * gamd / temp,
pole, resi, rn, tn)
etar[m, iper] = etal[m, iper].conj()
etaa[m, iper] = abs(etal[m, iper])
delr[m] += 2. * lamd * gamd / temp * rn
jsdr = inidic['mode'][m]['jsdr']
for isdr in xrange(len(jsdr)):
lams, omgs, gams = jsdr[isdr]['lams'], jsdr[isdr]['omgs'], jsdr[
isdr]['gams']
iper, jper = ndru + isdr * 2, ndru + isdr * 2 + 1
etaBO = 2. * lams * omgs * omgs * gams
Delta = omgs * omgs - gams * gams / 4.0
delr[m] += etaBO * tn / (temp**3)
if Delta > 0:
OmgB = sqrt(Delta)
expn[m, iper] = 0.5 * gams + 1.J * OmgB
expn[m, jper] = 0.5 * gams - 1.J * OmgB
elif Delta < 0:
OmgB = sqrt(-Delta)
expn[m, iper] = 0.5 * gams + OmgB
expn[m, jper] = 0.5 * gams - OmgB
else:
raise ValueError("Not prepared for Delta=0")
z1, z2 = -1.J * expn[m, iper], -1.J * expn[m, jper]
etal[m, iper] = -2.J * etaBO * z1 / (
2. * z1 * (z1 + z2) *
(z1 - z2)) * fBose(z1 / temp, pole, resi, rn, tn)
etal[m, jper] = -2.J * etaBO * z2 / (
2. * z2 * (z2 + z1) *
(z2 - z1)) * fBose(z2 / temp, pole, resi, rn, tn)
if Delta > 0:
etar[m, iper] = etal[m, jper].conj()
etar[m, jper] = etal[m, iper].conj()
etaa[m, iper] = etaa[m, jper] = sqrt(
abs(etal[m, iper]) * abs(etal[m, jper]))
elif Delta < 0:
etar[m, iper] = etal[m, iper].conj()
etar[m, jper] = etal[m, jper].conj()
etaa[m, iper] = abs(etal[m, iper])
etaa[m, jper] = abs(etal[m, jper])
else:
raise ValueError("Not prepared for Delta=0")
for ipsd in xrange(npsd):
iper = ndru + nsdr * 2 + ipsd
zomg = -1.J * pole[ipsd] * temp
jsum = sum(jwdru(zomg, x)
for x in jdru) + sum(jwsdr(zomg, x) for x in jsdr)
expn[m, iper] = pole[ipsd] * temp
etal[m, iper] = -2.J * resi[ipsd] * temp * jsum
etar[m, iper] = etal[m, iper].conj()
etaa[m, iper] = abs(etal[m, iper])
arma.save(etal, inidic['etalFile'])
arma.save(etar, inidic['etarFile'])
arma.save(etaa, inidic['etaaFile'])
arma.save(expn, inidic['expnFile'])
arma.save(delr, inidic['delrFile'])
def init(inidic):
try:
exbe = inidic['exbe']
except:
exbe = 0
npsd = inidic['npsd']
pade = inidic['pade']
temp = inidic['temp']
jomg = inidic['jomg']
nmod = len(jomg)
nind = 0
mode = []
for m in xrange(nmod):
try:
ndru = len(jomg[m]['jdru'])
except:
ndru = 0
try:
nsdr = len(jomg[m]['jsdr'])
except:
nsdr = 0
nper = ndru + 2 * nsdr + npsd
nind += nper
mode.extend([m for i in xrange(nper)])
mode = np.array(mode)
delr = np.zeros(nmod, dtype=float)
expn = np.zeros(nind, dtype=complex)
etal = np.zeros(nind, dtype=complex)
etar = np.zeros(nind, dtype=complex)
etaa = np.zeros(nind, dtype=float)
pole, resi, rn, tn = PSD(npsd, BoseFermi=1, pade=pade)
iind = 0
for m in xrange(nmod):
try:
jdru = jomg[m]['jdru']
except:
jdru = []
try:
jsdr = jomg[m]['jsdr']
except:
jsdr = []
ndru = len(jdru)
nsdr = len(jsdr)
for idru in xrange(ndru):
if len(jdru[idru]) != 2:
raise ValueError('Invalid drude input')
lamd, gamd = jdru[idru][0], jdru[idru][1]
expn[iind] = gamd
etal[iind] = -2.J * lamd * gamd * fBose(-1.J * gamd / temp, pole,
resi, rn, tn, exbe)
etar[iind] = etal[iind].conj()
etaa[iind] = abs(etal[iind])
delr[m] += 2. * lamd * gamd / temp * rn
iind += 1
for isdr in xrange(nsdr):
if len(jsdr[isdr]) != 3:
raise ValueError('Invalid BO input')
lams, omgs, gams = jsdr[isdr][0], jsdr[isdr][1], jsdr[isdr][2]
jind = iind + 1
etaBO = 2. * lams * omgs * omgs * gams
Delta = omgs * omgs - gams * gams / 4.0
delr[m] += etaBO * tn / (temp**3)
if Delta > 0:
OmgB = sqrt(Delta)
expn[iind] = 0.5 * gams + 1.J * OmgB
expn[jind] = 0.5 * gams - 1.J * OmgB
elif Delta < 0:
OmgB = sqrt(-Delta)
expn[iind] = 0.5 * gams + OmgB
expn[jind] = 0.5 * gams - OmgB
else:
raise ValueError("Not prepared for Delta=0")
z1, z2 = -1.J * expn[iind], -1.J * expn[jind]
etal[iind] = -2.J * etaBO * z1 / (
2. * z1 * (z1 + z2) *
(z1 - z2)) * fBose(z1 / temp, pole, resi, rn, tn, exbe)
etal[jind] = -2.J * etaBO * z2 / (
2. * z2 * (z2 + z1) *
(z2 - z1)) * fBose(z2 / temp, pole, resi, rn, tn, exbe)
if Delta > 0:
etar[iind] = etal[jind].conj()
etar[jind] = etal[iind].conj()
etaa[iind] = etaa[jind] = sqrt(
abs(etal[iind]) * abs(etal[jind]))
elif Delta < 0:
etar[iind] = etal[iind].conj()
etar[jind] = etal[jind].conj()
etaa[iind] = abs(etal[iind])
etaa[jind] = abs(etal[jind])
else:
raise ValueError("Not prepared for Delta=0")
iind += 2
for ipsd in xrange(npsd):
zomg = -1.J * pole[ipsd] * temp
jsmd = sum(jwdru(zomg, x) for x in jdru)
jsms = sum(jwsdr(zomg, x) for x in jsdr)
jsum = jsmd + jsms
expn[iind] = pole[ipsd] * temp
etal[iind] = -2.J * resi[ipsd] * temp * jsum
etar[iind] = etal[iind].conj()
etaa[iind] = abs(etal[iind])
iind += 1
delr_img = delr
mode_img = np.zeros(2 * nind, dtype=int)
expn_img = np.zeros(2 * nind, dtype=complex)
etal_img = np.zeros(2 * nind, dtype=complex)
etar_img = np.zeros(2 * nind, dtype=complex)
etaa_img = np.zeros(2 * nind, dtype=float)
for i in xrange(nind):
mode_img[2 * i] = mode_img[2 * i + 1] = mode[i]
expn_img[2 * i] = expn[i]
expn_img[2 * i + 1] = -expn[i]
etal_img[2 * i] = 0.5 * etal[i]
etal_img[2 * i + 1] = 0.5 * etal[i] * cexp(1.J * expn[i] / temp)
etar_img[2 * i] = 0.5 * etar[i]
etar_img[2 * i + 1] = 0.5 * etar[i] * cexp(-1.J * expn[i] / temp)
etaa_img[2 * i] = etaa_img[2 * i + 1] = etaa[i] * 0.5
arma.save(mode_img, inidic['modeFile'])
arma.save(etal_img, inidic['etalFile'])
arma.save(etar_img, inidic['etarFile'])
arma.save(etaa_img, inidic['etaaFile'])
arma.save(expn_img, inidic['expnFile'])
arma.save(delr_img, inidic['delrFile'])
return etal, expn
def init (inidic):
nmod = inidic['nmod']
npsd = inidic['npsd']
pade = inidic['pade']
temp = inidic['temp']
ndru = max([len(m['jdru']) for m in inidic['mode']])
nsdr = max([len(m['jsdr']) for m in inidic['mode']])
nper = ndru+2*nsdr+npsd
delr = np.zeros(nmod,dtype=float)
expn = np.zeros((nmod,nper),dtype=complex)
etal = np.zeros((nmod,nper),dtype=complex)
etar = np.zeros((nmod,nper),dtype=complex)
etaa = np.zeros((nmod,nper),dtype=float)
pole, resi, rn, tn = PSD (npsd,BoseFermi=1,pade=pade)
for m in xrange(nmod):
jdru = inidic['mode'][m]['jdru']
for idru in xrange(len(jdru)):
lamd, gamd = jdru[idru]['lamd'], jdru[idru]['gamd']
iper = idru
expn[m,iper] = gamd
etal[m,iper] = -2.J*lamd*gamd*fBose(-1.J*gamd/temp,pole,resi,rn,tn)
etar[m,iper] = etal[m,iper].conj()
etaa[m,iper] = abs(etal[m,iper])
delr[m] += 2.*lamd*gamd/temp*rn
jsdr = inidic['mode'][m]['jsdr']
for isdr in xrange(len(jsdr)):
lams, omgs, gams = jsdr[isdr]['lams'], jsdr[isdr]['omgs'], jsdr[isdr]['gams']
iper, jper = ndru+isdr*2, ndru+isdr*2+1
etaBO = 2.*lams*omgs*omgs*gams
Delta = omgs*omgs-gams*gams/4.0
delr[m] += etaBO*tn/(temp**3)
if Delta > 0:
OmgB = sqrt(Delta)
expn[m,iper] = 0.5*gams+1.J*OmgB
expn[m,jper] = 0.5*gams-1.J*OmgB
elif Delta < 0:
OmgB = sqrt(-Delta)
expn[m,iper] = 0.5*gams+OmgB
expn[m,jper] = 0.5*gams-OmgB
else:
raise ValueError("Not prepared for Delta=0")
z1, z2 = -1.J*expn[m,iper], -1.J*expn[m,jper]
etal[m,iper] = -2.J*etaBO*z1/(2.*z1*(z1+z2)*(z1-z2))*fBose(z1/temp,pole,resi,rn,tn)
etal[m,jper] = -2.J*etaBO*z2/(2.*z2*(z2+z1)*(z2-z1))*fBose(z2/temp,pole,resi,rn,tn)
if Delta > 0:
etar[m,iper] = etal[m,jper].conj()
etar[m,jper] = etal[m,iper].conj()
etaa[m,iper] = etaa[m,jper] = sqrt(abs(etal[m,iper])*abs(etal[m,jper]))
elif Delta < 0:
etar[m,iper] = etal[m,iper].conj()
etar[m,jper] = etal[m,jper].conj()
etaa[m,iper] = abs(etal[m,iper])
etaa[m,jper] = abs(etal[m,jper])
else:
raise ValueError("Not prepared for Delta=0")
for ipsd in xrange(npsd):
iper = ndru+nsdr*2+ipsd
zomg = -1.J*pole[ipsd]*temp
jsum = sum(jwdru(zomg,x) for x in jdru)+sum(jwsdr(zomg,x) for x in jsdr)
expn[m,iper] = pole[ipsd]*temp
etal[m,iper] = -2.J*resi[ipsd]*temp*jsum
etar[m,iper] = etal[m,iper].conj()
etaa[m,iper] = abs(etal[m,iper])
arma.save (etal,inidic['etalFile'])
arma.save (etar,inidic['etarFile'])
arma.save (etaa,inidic['etaaFile'])
arma.save (expn,inidic['expnFile'])
arma.save (delr,inidic['delrFile'])
"nt2": 512,
"nk": 16,
"staticErr": 2.0e-8,
"sch_hei": "hei",
"dip0": "inp_dip0.mat",
"dip1": "inp_dip1.mat",
"dip2": "inp_dip2.mat",
}
}
#jsonInit = {"deom":ini,
# "linear":{
# "wmax": 1200*cm2au, # cm-1 convert to au
# "dt": 1.0*fs2au, # fs convert to au
# "nt": 512,
# "nk": 16,
# "staticErr": 2.0e-9,
# "dip0": "inp_dip0.mat",
# "dip1": "inp_dip1.mat",
# }
# }
dipo0 = (qmd1)*(1.0+0.0J)
dipo1 = (qmd1)*(1.0+0.0J)
dipo2 = np.dot(qmd1,qmd1)*(1.0+0.0J)
arma.save(dipo0,"inp_dip0.mat")
arma.save(dipo1,"inp_dip1.mat")
arma.save(dipo2,"inp_dip2.mat")
with open('input.json','w') as f:
json.dump(jsonInit,f,indent=4)
def init (inidic):
try:
exbe = inidic['exbe']
except:
exbe = 0
pade = 0
npsd = inidic['npsd']
temp = inidic['temp']
jomg = inidic['jomg']
nmod = len(jomg)
nind = 0
mode = []
for m in xrange(nmod):
try:
ndru = len(jomg[m]['jdru'])
except:
ndru = 0
nper = ndru+npsd*2
nind += nper
mode.extend([m for i in xrange(nper)])
mode = np.array(mode)
delr = np.zeros(nmod,dtype=float)
expn = np.zeros(nind,dtype=complex)
etal = np.zeros(nind,dtype=complex)
etar = np.zeros(nind,dtype=complex)
etaa = np.zeros(nind,dtype=float)
iind = 0
for m in xrange(nmod):
try:
jdru = jomg[m]['jdru']
except:
jdru = []
ndru = len(jdru)
for idru in xrange(ndru):
if len(jdru[idru]) != 2:
raise ValueError('Invalid drude input')
lamd, gamd = jdru[idru][0], jdru[idru][1]
expn[iind] = 0.0
etal[iind] = 2*lamd*temp
etar[iind] = 0.0
etaa[iind] = abs(etal[iind])
iind += 1
for ipsd in xrange(npsd):
expn[iind] = 2.0*pi*temp*(ipsd+1)
expn[iind+1] = -2.0*pi*temp*(ipsd+1)
etal[iind] = 2*lamd*gamd*temp/(gamd+expn[iind])
etal[iind+1] = 2*lamd*gamd*temp/(gamd+expn[iind])
etar[iind] = 0.0
etar[iind+1] = 0.0
etaa[iind] = abs(etal[iind])
etaa[iind+1] = abs(etal[iind+1])
iind += 2
arma.save (mode,inidic['modeFile'])
arma.save (etal,inidic['etalFile'])
arma.save (etar,inidic['etarFile'])
arma.save (etaa,inidic['etaaFile'])
arma.save (expn,inidic['expnFile'])
arma.save (delr,inidic['delrFile'])
return etal, expn