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added class for RHF

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Abdallah Ammar 2024-08-27 23:32:11 +02:00
parent 1de213dc89
commit 4b03a45e58
1 changed files with 204 additions and 0 deletions
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tests/test_hf.py Normal file
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import os
from pathlib import Path
import subprocess
import platform
from datetime import datetime
current_date = datetime.now()
quack_root = os.getenv('QUACK_ROOT')
# User Name
user_name = os.getlogin()
# Operating System
os_name = platform.system()
os_release = platform.release()
os_version = platform.version()
# CPU Information
machine = platform.machine()
processor = platform.processor()
# System Architecture
architecture = platform.architecture()[0]
# Python Version
python_version_full = platform.python_version_tuple()
PYTHON_VERSION = "{}.{}".format(python_version_full[0], python_version_full[1])
print(f"The current date and time is {current_date.strftime('%Y-%m-%d %H:%M:%S')}")
print(f"User Name: {user_name}")
print(f"Operating System: {os_name} {os_release} ({os_version})")
print(f"CPU: {processor} ({machine})")
print(f"System Architecture: {architecture}")
print(f"QUACK_ROOT: {quack_root}")
print(f"Python version: {python_version_full}\n\n")
# ---
mp2 = "# MP2 MP3\n F F\n"
cc = "# CCD pCCD DCD CCSD CCSD(T)\n F F F F F\n"
rcc = "# drCCD rCCD crCCD lCCD\n F F F F\n"
ci = "# CIS CIS(D) CID CISD FCI\n F F F F F\n"
rpa = "# phRPA phRPAx crRPA ppRPA\n F F F F\n"
gf = "# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3\n F F F F F F\n"
gw = "# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW\n F F F F F F\n"
gtpp = "# G0T0pp evGTpp qsGTpp ufG0T0pp\n F F F F\n"
gteh = "# G0T0eh evGTeh qsGTeh\n F F F\n"
tests = "# Rtest Utest Gtest\n F F F\n"
# ---
hf_opt = "# HF: maxSCF thresh DIIS guess mix shift stab search\n 256 0.00001 5 1 0.0 0.0 F F\n"
mp_opt = "# MP: reg\n F\n"
cc_opt = "# CC: maxSCF thresh DIIS\n 64 0.00001 5\n"
tda_opt = "# spin: TDA singlet triplet\n F T T\n"
gf_opt = "# GF: maxSCF thresh DIIS lin eta renorm reg\n 256 0.00001 5 F 0.0 0 F\n"
gw_opt = "# GW: maxSCF thresh DIIS lin eta TDA_W reg\n 256 0.00001 5 F 0.0 F F\n"
gt_opt = "# GT: maxSCF thresh DIIS lin eta TDA_T reg\n 256 0.00001 5 F 0.0 F F\n"
acfdt_opt = "# ACFDT: AC Kx XBS\n F F T\n"
bse_opt = "# BSE: phBSE phBSE2 ppBSE dBSE dTDA\n F F F F T\n"
list_opt = [hf_opt, mp_opt, cc_opt, tda_opt, gf_opt, gw_opt, gt_opt, acfdt_opt, bse_opt]
# ---
mol_multip = {
"Ne": 1,
"H2O": 1,
}
list_basis = ["cc-pvdz", "cc-pvtz", "cc-pvqz"]
# ---
class class_RHF:
def gen_input():
f = open("methods", "w")
f.write("# RHF UHF GHF ROHF\n")
f.write(" T F F F\n")
f.write("{}{}{}{}{}{}{}{}{}{}".format(mp2, cc, rcc, ci, rpa, gf, gw, gtpp, gteh, tests))
f.close()
f = open("options", "w")
for opt in list_opt:
f.write("{}".format(opt))
f.close()
def run_job(file_out, mol, bas, multip):
os.chdir('..')
print(f" :$ cd ..")
for file_in in ["methods", "options"]:
command = ['cp', 'tests/{}'.format(file_in), 'input/{}'.format(file_in)]
print(f" :$ {' '.join(command)}")
result = subprocess.run(command, capture_output=True, text=True)
if result.returncode != 0:
print("Error moving file: {}".format(result.stderr))
command = [
'python{}'.format(PYTHON_VERSION), 'PyDuck.py',
'-x', '{}'.format(mol),
'-b', '{}'.format(bas),
'-m', '{}'.format(multip)
]
print(f" :$ {' '.join(command)}")
with open(file_out, 'w') as fobj:
result = subprocess.run(command, stdout=fobj, stderr=subprocess.PIPE, text=True)
if result.stderr:
print("Error output:", result.stderr)
os.chdir('tests')
print(f" :$ cd tests")
# ---
class class_UHF:
def gen_input():
f = open("methods", "w")
f.write("# RHF UHF GHF ROHF\n")
f.write(" F T F F\n")
f.write("{}{}{}{}{}{}{}{}{}{}".format(mp2, cc, rcc, ci, rpa, gf, gw, gtpp, gteh, tests))
f.close()
# ---
class class_GHF:
def gen_input():
f = open("methods", "w")
f.write("# RHF UHF GHF ROHF\n")
f.write(" F F T F\n")
f.write("{}{}{}{}{}{}{}{}{}{}".format(mp2, cc, rcc, ci, rpa, gf, gw, gtpp, gteh, tests))
f.close()
# ---
class class_ROHF:
def gen_input():
f = open("methods", "w")
f.write("# RHF UHF GHF ROHF\n")
f.write(" F F F T\n")
f.write("{}{}{}{}{}{}{}{}{}{}".format(mp2, cc, rcc, ci, rpa, gf, gw, gtpp, gteh, tests))
f.close()
# ---
class_map = {
"RHF": class_RHF,
"UHF": class_UHF,
"GHF": class_GHF,
"ROHF": class_ROHF,
}
def main():
work_path = Path('{}/tests/work'.format(quack_root))
if not work_path.exists():
work_path.mkdir(parents=True, exist_ok=True)
print(f"Directory '{work_path}' created.\n")
for methd in ["RHF", "UHF", "GHF", "ROHF"]:
work_methd = Path('{}/{}'.format(work_path, methd))
if not work_methd.exists():
work_methd.mkdir(parents=True, exist_ok=True)
print(f"Directory '{work_methd}' created.\n")
class_methd = class_map.get(methd)
# create input files
class_methd.gen_input()
for mol in mol_multip:
multip = mol_multip[mol]
for bas in list_basis:
file_out = "{}/{}/{}_{}_{}.out".format(work_path, methd, mol, multip, bas)
print(" testing {} for {}@{} (2S+1 = {})".format(methd, mol, bas, multip))
print(" file_out: {}".format(file_out))
class_methd.run_job(file_out, mol, bas, multip)
print("\n")
print("\n\n")
print(" --- --- --- ---")
print("\n\n\n")
main()