mirror of https://github.com/QMCPACK/qmcpack.git
139 lines
5.2 KiB
Plaintext
139 lines
5.2 KiB
Plaintext
#INFO: **** input file is /p/lscratchh/mmorale/PYSCF/debug/C/pyscf/c2_gamma.py ****
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#! /usr/bin/env python3
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import numpy
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from functools import reduce
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from pyscf.pbc import gto, scf
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from pyscf.pbc import tools as pbctools
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alat0 = 3.6
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cell = gto.Cell()
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cell.a = (numpy.ones((3,3))-numpy.eye(3))*alat0/2.0
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cell.atom = (('C',0,0,0),('C',numpy.array([0.25,0.25,0.25])*alat0))
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cell.basis = 'gth-dzvp'
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cell.pseudo = 'gth-pade'
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cell.gs = [10]*3
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cell.verbose = 4
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cell.build()
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mf = scf.RHF(cell)
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mf.chkfile = 'scf.gamma.dump'
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ehf = mf.kernel()
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from pyscf import tools
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c = mf.mo_coeff
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h1e = reduce(numpy.dot, (c.T, mf.get_hcore(), c))
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eri = mf.with_df.ao2mo(c,compact=True)
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madelung = pbctools.pbc.madelung(cell, numpy.zeros(3))
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e0 = cell.energy_nuc() + madelung*cell.nelectron * -.5
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tools.fcidump.from_integrals('fcidump.gamma.dat', h1e, eri, c.shape[1],
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cell.nelectron, nuc = e0, ms=0, tol=1e-10)
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#INFO: ******************** input file end ********************
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System: ('Linux', 'quartz1916', '3.10.0-693.17.1.1chaos.ch6.x86_64', '#1 SMP Fri Jan 26 13:23:01 PST 2018', 'x86_64', 'x86_64') Threads 1
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Python 2.7.13 (default, Jan 3 2017, 11:21:42)
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[GCC 4.8.5 20150623 (Red Hat 4.8.5-11)]
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numpy 1.11.2 scipy 0.18.1
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Date: Fri Mar 23 10:18:19 2018
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PySCF version 1.4.1
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PySCF path /usr/gapps/afqmc/codes/pyscf_repository/pyscf_v1.4b/pyscf
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GIT ORIG_HEAD 0a031966129f8ce065f12d5c624e19bd6b6cc552
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GIT HEAD ref: refs/heads/master
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GIT master branch 36ef6cdf27870d35a46ca77d0a434c26d0aa2ce9
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[INPUT] VERBOSE 4
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[INPUT] num atoms = 2
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[INPUT] num electrons = 8
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[INPUT] charge = 0
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[INPUT] spin (= nelec alpha-beta = 2S) = 0
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[INPUT] symmetry False subgroup None
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[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
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[INPUT] 2 C 0.900000000000 0.900000000000 0.900000000000 AA 1.700753512109 1.700753512109 1.700753512109 Bohr
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[INPUT] ---------------- BASIS SET ----------------
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[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
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[INPUT] C
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[INPUT] 0 0 [4 /2 ] 4.3362376436 0.1490797872 0
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1.2881838513 -0.0292640031 0
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0.4037767149 -0.688204051 0
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0.1187877657 -0.3964426906 1
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[INPUT] 1 0 [4 /2 ] 4.3362376436 -0.0878123619 0
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1.2881838513 -0.27755603 0
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0.4037767149 -0.4712295093 0
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0.1187877657 -0.4058039291 1
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[INPUT] 2 0 [1 /1 ] 0.55 1
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nuclear repulsion = -12.6692033995314
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number of shells = 6
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number of NR pGTOs = 42
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number of NR cGTOs = 26
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basis = gth-dzvp
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ecp = {}
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CPU time: 1.47
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lattice vectors a1 [0.000000000, 3.401507024, 3.401507024]
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a2 [3.401507024, 0.000000000, 3.401507024]
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a3 [3.401507024, 3.401507024, 0.000000000]
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dimension = 3
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Cell volume = 78.7126
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rcut = 20.7795245394 (nimgs = [6 6 6])
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lattice sum = 1097 cells
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precision = 1e-08
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pseudo = gth-pade
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gs (FFT-mesh) = [10, 10, 10]
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= ke_cutoff [ 127.9523481 127.9523481 127.9523481]
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ew_eta = 1.55387
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ew_cut = 4.38941179256 (nimgs = [2 2 2])
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******** <class 'pyscf.pbc.scf.hf.SCF'> flags ********
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method = SCF
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initial guess = minao
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damping factor = 0
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level shift factor = 0
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DIIS = <class 'pyscf.scf.diis.CDIIS'>
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DIIS start cycle = 1
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DIIS space = 8
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SCF tol = 1e-09
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SCF gradient tol = None
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max. SCF cycles = 50
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direct_scf = False
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chkfile to save SCF result = scf.gamma.dump
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max_memory 4000 MB (current use 61 MB)
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******** PBC SCF flags ********
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kpt = [ 0. 0. 0.]
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Exchange divergence treatment (exxdiv) = ewald
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madelung (= occupied orbital energy shift) = 0.673945701372
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Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung/cell.vol = -2.69578280549
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DF object = <pyscf.pbc.df.fft.FFTDF object at 0x2aaaac005210>
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******** <class 'pyscf.pbc.df.fft.FFTDF'> flags ********
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gs = [10, 10, 10]
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len(kpts) = 1
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WARN: ke_cutoff/gs (127.952 / [10, 10, 10]) is not enough for FFTDF to get integral accuracy 1e-08.
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Coulomb integral error is ~ 5.3e-07 Eh.
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Recomended ke_cutoff/gs are 174.5 / [12 12 12].
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Set gradient conv threshold to 3.16228e-05
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init E= -22.9613381570761
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HOMO = 0.541386814114095 LUMO = 0.794246719488091
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cycle= 1 E= -10.3132406069019 delta_E= 12.6 |g|= 0.144 |ddm|= 6.54
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HOMO = 0.236480171479407 LUMO = 1.06106258657973
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cycle= 2 E= -10.3192642219089 delta_E= -0.00602 |g|= 0.0397 |ddm|= 1.39
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HOMO = 0.235265621275036 LUMO = 1.06185398843582
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cycle= 3 E= -10.3197771785554 delta_E= -0.000513 |g|= 0.00122 |ddm|= 0.643
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HOMO = 0.234966832172034 LUMO = 1.06165531010392
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cycle= 4 E= -10.3197776711757 delta_E= -4.93e-07 |g|= 8.04e-05 |ddm|= 0.0162
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HOMO = 0.234980504753782 LUMO = 1.06167723170213
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cycle= 5 E= -10.3197776727145 delta_E= -1.54e-09 |g|= 2.01e-06 |ddm|= 0.00257
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HOMO = 0.234981109325377 LUMO = 1.06167708325591
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cycle= 6 E= -10.3197776727153 delta_E= -8.58e-13 |g|= 8.97e-07 |ddm|= 3.51e-05
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HOMO = 0.23498153792554 LUMO = 1.06167692829355
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Extra cycle E= -10.3197776727155 delta_E= -2.06e-13 |g|= 1.29e-07 |ddm|= 2.51e-05
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converged SCF energy = -10.3197776727155
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