TDDFT

Frontend Guess Reuse

#!/usr/bin/env python
# Simple example showing a TDDFT calculation

import sys

from tcpb import TCProtobufClient as TCPBClient

# Ethene system
atoms = ["C", "C", "H", "H", "H", "H"]
geom = [
    0.35673483,
    -0.05087227,
    -0.47786734,
    1.61445821,
    -0.06684947,
    -0.02916681,
    -0.14997206,
    0.87780529,
    -0.62680155,
    -0.16786485,
    -0.95561368,
    -0.69426370,
    2.15270896,
    0.84221076,
    0.19314809,
    2.16553127,
    -0.97886933,
    0.15232587,
]

if len(sys.argv) != 3:
    print("Usage: {} host port".format(sys.argv[0]))
    exit(1)

with TCPBClient(host=sys.argv[1], port=int(sys.argv[2])) as TC:
    tddft_options = {
        "atoms": atoms,
        "charge": 0,
        "spinmult": 1,
        "closed_shell": True,
        "restricted": True,
        "method": "wpbeh",
        "rc_w": 0.2,
        "basis": "6-31g",
        "cis": "yes",
        "cistarget": 1,
        "cisnumstates": 3,
        "cisrelaxdipole": "yes",
    }

    # Gradient calculation
    grad_results = TC.compute_job_sync("gradient", geom, "angstrom", **tddft_options)
    print("Grad Results:\n{}".format(grad_results))

    # Coupling calculation
    nac_options = tddft_options.copy()
    nac_options["nacstate1"] = 0
    nac_options["nacstate2"] = 1
    # Try to seed as much guess as possible
    # TODO: Update this one CI and Z vectors are passed through properly
    nac_options["guess"] = "{}/{}".format(grad_results["job_scr_dir"], "c0")

    nac_results = TC.compute_job_sync("coupling", geom, "angstrom", **nac_options)
    print("\nNAC Results:\n{}".format(nac_results))