ForceBalance API
1.3
Automated optimization of force fields and empirical potentials
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Go to the source code of this file.
Namespaces | |
src.readfrq | |
Functions | |
def | src.readfrq.print_mode (M, mode) |
def | src.readfrq.read_frq_gau (gauout) |
def | src.readfrq.read_frq_tc (tcout, scrdir='scr') |
def | src.readfrq.read_frq_qc (qcout) |
def | src.readfrq.read_frq_psi (psiout) |
def | src.readfrq.read_frq_fb (vfnm) |
Read ForceBalance-formatted vibrational data from a vdata.txt file. More... | |
def | src.readfrq.scale_freqs (arr) |
Apply harmonic vibrational scaling factors. More... | |
def | src.readfrq.read_frq_gen (fout) |
def | src.readfrq.main () |
Variables | |
src.readfrq.precision | |