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cleaned Kanamori interactions and double counting, updated doc accordingly

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aichhorn 2014-03-31 18:13:48 +02:00
parent 27dd24c490
commit 243c40899e
4 changed files with 9 additions and 7 deletions
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4
doc/LDADMFTmain.rst
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@ -62,8 +62,8 @@ They denerally should be reset for a given problem. Their meaning is as follows:
* `use_matrix`: If `True`, the interaction matrix is calculated from Slater integrals, which are calculated from `U_interact` and * `use_matrix`: If `True`, the interaction matrix is calculated from Slater integrals, which are calculated from `U_interact` and
`J_hund`. Otherwise, a Kanamori representation is used. Attention: We define the intraorbital interaction as `J_hund`. Otherwise, a Kanamori representation is used. Attention: We define the intraorbital interaction as
`U_interact+2J_hund`, the interorbital interaction for opposite spins as `U_interact`, and interorbital for equal spins as `U_interact`, the interorbital interaction for opposite spins as `U_interact-2*J_hund`, and interorbital for equal spins as
`U_interact-J_hund`! `U_interact-3*J_hund`.
* `T`: A matrix that transforms the interaction matrix from spherical harmonics, to a symmetry adapted basis. Only effective, if * `T`: A matrix that transforms the interaction matrix from spherical harmonics, to a symmetry adapted basis. Only effective, if
`use_matrix=True`. `use_matrix=True`.
* `l`: Orbital quantum number. Again, only effective for Slater parametrisation. * `l`: Orbital quantum number. Again, only effective for Slater parametrisation.

4
doc/advanced.rst
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@ -16,7 +16,7 @@ First, we load the necessary modules::
Then we define some parameters:: Then we define some parameters::
lda_filename='srvo3' lda_filename='srvo3'
U = 2.7 U = 4.0
J = 0.65 J = 0.65
beta = 40 beta = 40
loops = 10 # Number of DMFT sc-loops loops = 10 # Number of DMFT sc-loops
@ -24,7 +24,7 @@ Then we define some parameters::
Delta_mix = 1.0 # Mixing factor of Delta as input for the AIM Delta_mix = 1.0 # Mixing factor of Delta as input for the AIM
dc_type = 1 # DC type: 0 FLL, 1 Held, 2 AMF dc_type = 1 # DC type: 0 FLL, 1 Held, 2 AMF
use_blocks = True # use bloc structure from LDA input use_blocks = True # use bloc structure from LDA input
use_matrix = False # True: Slater parameters, False: Kanamori parameters U+2J, U, U-J use_matrix = False # True: Slater parameters, False: Kanamori parameters U, U-2J, U-3J
use_spinflip = False # use the full rotational invariant interaction? use_spinflip = False # use the full rotational invariant interaction?
prec_mu = 0.0001 prec_mu = 0.0001
qmc_cycles = 20000 qmc_cycles = 20000

6
python/sumk_lda.py
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@ -710,10 +710,12 @@ class SumkLDA:
self.dc_energ[icrsh] -= J_hund / 2.0 * (Ncr[bl]) * (Ncr[bl]-1.0) self.dc_energ[icrsh] -= J_hund / 2.0 * (Ncr[bl]) * (Ncr[bl]-1.0)
mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals()) mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals())
elif (use_dc_formula==1): elif (use_dc_formula==1):
self.dc_energ[icrsh] = (U_interact + J_hund * (2.0-(M-1)) / (2*M-1) ) / 2.0 * Ncrtot * (Ncrtot-1.0) self.dc_energ[icrsh] = (U_interact + (M-1)*(U_interact-2.0*J_hund) + (M-1)*(U_interact-3.0*J_hund))/(2*M-1) / 2.0 * Ncrtot * (Ncrtot-1.0)
#self.dc_energ[icrsh] = (U_interact + J_hund * (2.0-(M-1)) / (2*M-1) ) / 2.0 * Ncrtot * (Ncrtot-1.0)
for bl in a_list: for bl in a_list:
# Held's formula, with U_interact the interorbital onsite interaction # Held's formula, with U_interact the interorbital onsite interaction
Uav = (U_interact + J_hund * (2.0-(M-1)) / (2*M-1) ) * (Ncrtot-0.5) Uav =(U_interact + (M-1)*(U_interact-2.0*J_hund) + (M-1)*(U_interact-3.0*J_hund))/(2*M-1) * (Ncrtot-0.5)
#Uav = (U_interact + J_hund * (2.0-(M-1)) / (2*M-1) ) * (Ncrtot-0.5)
self.dc_imp[icrsh][bl] *= Uav self.dc_imp[icrsh][bl] *= Uav
mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals()) mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals())
elif (use_dc_formula==2): elif (use_dc_formula==2):

2
test/srvo3_Gloc.py
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@ -37,7 +37,7 @@ useMatrix = False # True: Slater parameters, False: Kanamori para
use_spinflip = False # use the full rotational invariant interaction? use_spinflip = False # use the full rotational invariant interaction?
#===================================================== #=====================================================
U=U-2*J #U=U-2*J
HDFfilename = LDAFilename+'.h5' HDFfilename = LDAFilename+'.h5'