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https://github.com/pfloos/quack
synced 2024-12-22 12:23:42 +01:00
added class for RHF
This commit is contained in:
Abdallah Ammar
parent
1de213dc89
commit
4b03a45e58
204
tests/test_hf.py
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204
tests/test_hf.py
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import os
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from pathlib import Path
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import subprocess
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import platform
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from datetime import datetime
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current_date = datetime.now()
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quack_root = os.getenv('QUACK_ROOT')
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# User Name
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user_name = os.getlogin()
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# Operating System
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os_name = platform.system()
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os_release = platform.release()
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os_version = platform.version()
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# CPU Information
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machine = platform.machine()
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processor = platform.processor()
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# System Architecture
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architecture = platform.architecture()[0]
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# Python Version
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python_version_full = platform.python_version_tuple()
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PYTHON_VERSION = "{}.{}".format(python_version_full[0], python_version_full[1])
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print(f"The current date and time is {current_date.strftime('%Y-%m-%d %H:%M:%S')}")
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print(f"User Name: {user_name}")
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print(f"Operating System: {os_name} {os_release} ({os_version})")
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print(f"CPU: {processor} ({machine})")
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print(f"System Architecture: {architecture}")
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print(f"QUACK_ROOT: {quack_root}")
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print(f"Python version: {python_version_full}\n\n")
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# ---
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mp2 = "# MP2 MP3\n F F\n"
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cc = "# CCD pCCD DCD CCSD CCSD(T)\n F F F F F\n"
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rcc = "# drCCD rCCD crCCD lCCD\n F F F F\n"
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ci = "# CIS CIS(D) CID CISD FCI\n F F F F F\n"
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rpa = "# phRPA phRPAx crRPA ppRPA\n F F F F\n"
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gf = "# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3\n F F F F F F\n"
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gw = "# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW\n F F F F F F\n"
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gtpp = "# G0T0pp evGTpp qsGTpp ufG0T0pp\n F F F F\n"
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gteh = "# G0T0eh evGTeh qsGTeh\n F F F\n"
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tests = "# Rtest Utest Gtest\n F F F\n"
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# ---
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hf_opt = "# HF: maxSCF thresh DIIS guess mix shift stab search\n 256 0.00001 5 1 0.0 0.0 F F\n"
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mp_opt = "# MP: reg\n F\n"
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cc_opt = "# CC: maxSCF thresh DIIS\n 64 0.00001 5\n"
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tda_opt = "# spin: TDA singlet triplet\n F T T\n"
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gf_opt = "# GF: maxSCF thresh DIIS lin eta renorm reg\n 256 0.00001 5 F 0.0 0 F\n"
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gw_opt = "# GW: maxSCF thresh DIIS lin eta TDA_W reg\n 256 0.00001 5 F 0.0 F F\n"
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gt_opt = "# GT: maxSCF thresh DIIS lin eta TDA_T reg\n 256 0.00001 5 F 0.0 F F\n"
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acfdt_opt = "# ACFDT: AC Kx XBS\n F F T\n"
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bse_opt = "# BSE: phBSE phBSE2 ppBSE dBSE dTDA\n F F F F T\n"
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list_opt = [hf_opt, mp_opt, cc_opt, tda_opt, gf_opt, gw_opt, gt_opt, acfdt_opt, bse_opt]
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# ---
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mol_multip = {
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"Ne": 1,
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"H2O": 1,
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}
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list_basis = ["cc-pvdz", "cc-pvtz", "cc-pvqz"]
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# ---
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class class_RHF:
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def gen_input():
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f = open("methods", "w")
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f.write("# RHF UHF GHF ROHF\n")
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f.write(" T F F F\n")
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f.write("{}{}{}{}{}{}{}{}{}{}".format(mp2, cc, rcc, ci, rpa, gf, gw, gtpp, gteh, tests))
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f.close()
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f = open("options", "w")
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for opt in list_opt:
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f.write("{}".format(opt))
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f.close()
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def run_job(file_out, mol, bas, multip):
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os.chdir('..')
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print(f" :$ cd ..")
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for file_in in ["methods", "options"]:
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command = ['cp', 'tests/{}'.format(file_in), 'input/{}'.format(file_in)]
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print(f" :$ {' '.join(command)}")
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result = subprocess.run(command, capture_output=True, text=True)
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if result.returncode != 0:
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print("Error moving file: {}".format(result.stderr))
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command = [
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'python{}'.format(PYTHON_VERSION), 'PyDuck.py',
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'-x', '{}'.format(mol),
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'-b', '{}'.format(bas),
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'-m', '{}'.format(multip)
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]
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print(f" :$ {' '.join(command)}")
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with open(file_out, 'w') as fobj:
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result = subprocess.run(command, stdout=fobj, stderr=subprocess.PIPE, text=True)
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if result.stderr:
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print("Error output:", result.stderr)
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os.chdir('tests')
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print(f" :$ cd tests")
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# ---
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class class_UHF:
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def gen_input():
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f = open("methods", "w")
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f.write("# RHF UHF GHF ROHF\n")
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f.write(" F T F F\n")
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f.write("{}{}{}{}{}{}{}{}{}{}".format(mp2, cc, rcc, ci, rpa, gf, gw, gtpp, gteh, tests))
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f.close()
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# ---
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class class_GHF:
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def gen_input():
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f = open("methods", "w")
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f.write("# RHF UHF GHF ROHF\n")
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f.write(" F F T F\n")
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f.write("{}{}{}{}{}{}{}{}{}{}".format(mp2, cc, rcc, ci, rpa, gf, gw, gtpp, gteh, tests))
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f.close()
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# ---
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class class_ROHF:
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def gen_input():
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f = open("methods", "w")
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f.write("# RHF UHF GHF ROHF\n")
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f.write(" F F F T\n")
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f.write("{}{}{}{}{}{}{}{}{}{}".format(mp2, cc, rcc, ci, rpa, gf, gw, gtpp, gteh, tests))
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f.close()
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# ---
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class_map = {
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"RHF": class_RHF,
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"UHF": class_UHF,
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"GHF": class_GHF,
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"ROHF": class_ROHF,
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}
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def main():
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work_path = Path('{}/tests/work'.format(quack_root))
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if not work_path.exists():
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work_path.mkdir(parents=True, exist_ok=True)
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print(f"Directory '{work_path}' created.\n")
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for methd in ["RHF", "UHF", "GHF", "ROHF"]:
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work_methd = Path('{}/{}'.format(work_path, methd))
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if not work_methd.exists():
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work_methd.mkdir(parents=True, exist_ok=True)
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print(f"Directory '{work_methd}' created.\n")
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class_methd = class_map.get(methd)
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# create input files
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class_methd.gen_input()
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for mol in mol_multip:
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multip = mol_multip[mol]
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for bas in list_basis:
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file_out = "{}/{}/{}_{}_{}.out".format(work_path, methd, mol, multip, bas)
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print(" testing {} for {}@{} (2S+1 = {})".format(methd, mol, bas, multip))
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print(" file_out: {}".format(file_out))
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class_methd.run_job(file_out, mol, bas, multip)
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print("\n")
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print("\n\n")
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print(" --- --- --- ---")
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print("\n\n\n")
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main()
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