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example.inp
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example.inp
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######################################################################
# Example input file for exciton1D #
######################################################################
#
#--------------------------------------------------------------------#
#Simulation Title
#--------------------------------------------------------------------#
task_title example
#--------------------------------------------------------------------#
#Number of molecules
#--------------------------------------------------------------------#
nmol 20
#--------------------------------------------------------------------#
#Basis set parameters
#--------------------------------------------------------------------#
vibmax 4 #maximum number of vibrations
one_state true #include one particle states (t/f)
two_state true #include two particle states (t/f)
ct_state true #include charge-transfer states (t/f)
#--------------------------------------------------------------------#
#Simulation Parameters (in wavenumbers)
#--------------------------------------------------------------------#
hw 1400.d0 #vibrational energy
lambda 1.d0 #neutral lambda (sqrt of Huang-Rhys parameter)
lambda+ 0.5d0 #cation lambda
lambda- 0.5d0 #anion lambda
JCoul 700.d0 #nearest neighbor Coulomb coupling
ES1 14000.d0 #monomer Frenkel exciton energy
te 700.d0 #nearest-neighbor electron transfer integral
th 700.d0 #nearest-neighbor hole transfer integral
ECT 14000.d0 #energy of nearest-neighbor charge-transfer state
ECTInf 20000.d0 #energy of infinitely separated ct state
abs_lw 250.d0 #absorption linewidth
#--------------------------------------------------------------------#
#Eigenvalue search number make big enough to find all eigenvalues
#you want, per k
#--------------------------------------------------------------------#
esnum 10000
# END OF FILE