1:mod:`lib` --- Helper functions, parameters, and C extensions 2************************************************************* 3 4.. module:: lib 5 :synopsis: Helper functions, parameters, and C extensions. 6 7 8:mod:`lib.parameters` 9===================== 10 11.. automodule:: lib.parameters 12 13 14:mod:`lib.logger` 15================= 16 17.. automodule:: lib.logger 18 19Logger object 20------------- 21.. autoclass:: lib.logger.Logger 22 23.. autofunction:: lib.logger.new_logger 24 25 26numpy extensions 27================ 28 29.. automodule:: lib.numpy_helper 30 :members: 31 32 33scipy extensions 34================ 35 36.. automodule:: lib.linalg_helper 37 :members: 38 39 40:mod:`lib.chkfile` 41================== 42 43Chkfile is a HDF5 file. 44 45Functions to access key/value in chkfile 46---------------------------------------- 47 48.. automodule:: lib.chkfile 49 :members: save, load, save_mol, load_mol 50 51 52Quickly loading object from chkfile 53----------------------------------- 54 55The results of SCF and MCSCF methods are saved as a Python dictionary in 56the chkfile. One can fast load the results and update the SCF and MCSCF 57objects using the python built in methods ``.__dict__.update``, e.g.:: 58 59 from pyscf import gto, scf, mcscf, lib 60 mol = gto.M(atom='N 0 0 0; N 1 1 1', basis='ccpvdz') 61 mf = mol.apply(scf.RHF).set(chkfile='n2.chk).run() 62 mc = mcscf.CASSCF(mf, 6, 6).set(chkfile='n2.chk').run() 63 64 # load SCF results 65 mf = scf.RHF(mol) 66 mf.__dict__.update(lib.chkfile.load('n2.chk', 'scf')) 67 68 # load MCSCF results 69 mc = mcscf.CASCI(mf, 6, 6) 70 mc.__dict__.update(lib.chkfile.load('n2.chk', 'mcscf')) 71 mc.kernel() 72 73 74:mod:`lib.diis` 75=============== 76 77.. automodule:: lib.diis 78 :members: DIIS, restore 79 80 81Other helper functions 82====================== 83 84Background mode 85--------------- 86.. autofunction:: lib.call_in_background 87 88 89Temporary HDF5 file 90------------------- 91.. autoclass:: lib.H5TmpFile 92 93 94OpenMP threads 95-------------- 96.. autofunction:: lib.num_threads 97 98.. autoclass:: lib.with_omp_threads 99 100 101Capture stdout 102-------------- 103.. autoclass:: lib.capture_stdout 104 105 106Other helper functions in :mod:`lib.misc` 107----------------------------------------- 108.. automodule:: lib.misc 109 :members: flatten, light_speed 110