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qmcpack/tests/afqmc/C_1x1x1_szv/pyscf/scf.out

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#INFO: **** input file is /g/g90/malone14/projects/qmcpack/tests/afqmc/thc_minimal/pyscf/scf.py ****
#! /usr/bin/env python3
import sys
import os
from pyscf.pbc import scf, gto, tools
import numpy
import time
import h5py
alat0 = 3.6
nks = 1
ngs = 12
cell = gto.Cell()
cell.a = (numpy.ones((3,3))-numpy.eye(3))*alat0/2.0
cell.atom = (('C',0,0,0),('C',numpy.array([0.25,0.25,0.25])*alat0))
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.gs = [ngs]*3 # 10 grids on postive x direction, => 21^3 grids in total
cell.verbose = 5
cell.build()
nk = numpy.array([nks,nks,nks])
kpt = cell.make_kpts(nk)
mf = scf.KRHF(cell,kpt)
mf.chkfile = "scf.dump"
ehf = mf.kernel()
from qmctools import orthoAO
hcore = mf.get_hcore(kpts=kpt) # obtain and store core hamiltonian
fock = (hcore + mf.get_veff(kpts=kpt)) # store fock matrix (required with orthoAO)
LINDEP = 1e-8
X,nmo_per_kpt = orthoAO.getOrthoAORotation(cell,kpt,LINDEP) # store rotation to orthogonal PAO basis
with h5py.File(mf.chkfile) as fh5:
fh5['scf/hcore'] = hcore
fh5['scf/fock'] = fock
fh5['scf/orthoAORot'] = X
fh5['scf/nmo_per_kpt'] = nmo_per_kpt
#INFO: ******************** input file end ********************
System: uname_result(system='Linux', node='quartz770', release='3.10.0-862.14.4.1chaos.ch6.x86_64', version='#1 SMP Wed Sep 26 12:27:08 PDT 2018', machine='x86_64', processor='x86_64') Threads 1
Python 3.6.4 (default, Jan 23 2018, 15:11:01)
[GCC 4.9.3]
numpy 1.13.3 scipy 1.0.0
Date: Wed Dec 19 14:08:05 2018
PySCF version 1.5.4
PySCF path /g/g90/malone14/projects/pyscf/pyscf
GIT ORIG_HEAD 00b878518d58a6085638359273a44f59928509d9
GIT HEAD ref: refs/heads/master
GIT master branch 322458783fdde178d8c6983df2ab92bb5d12fda9
[CONFIG] conf_file None
[INPUT] verbose = 5
[INPUT] max_memory = 4000
[INPUT] num. atoms = 2
[INPUT] num. electrons = 8
[INPUT] charge = 0
[INPUT] spin (= nelec alpha-beta = 2S) = 0
[INPUT] symmetry False subgroup None
[INPUT] Mole.unit = angstrom
[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
[INPUT] 2 C 0.900000000000 0.900000000000 0.900000000000 AA 1.700753512109 1.700753512109 1.700753512109 Bohr
[INPUT] ---------------- BASIS SET ----------------
[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
[INPUT] C
[INPUT] 0 0 [4 /1 ] 4.3362376436 0.1490797872
1.2881838513 -0.0292640031
0.4037767149 -0.688204051
0.1187877657 -0.3964426906
[INPUT] 1 0 [4 /1 ] 4.3362376436 -0.0878123619
1.2881838513 -0.27755603
0.4037767149 -0.4712295093
0.1187877657 -0.4058039291
Ewald components = 2.62511131804051e-13, -33.8075273415067, 21.1383239417488
nuclear repulsion = -12.6692033997576
number of shells = 4
number of NR pGTOs = 32
number of NR cGTOs = 8
basis = gth-szv
ecp = {}
CPU time: 0.95
lattice vectors a1 [0.000000000, 3.401507024, 3.401507024]
a2 [3.401507024, 0.000000000, 3.401507024]
a3 [3.401507024, 3.401507024, 0.000000000]
dimension = 3
Cell volume = 78.7126
rcut = 19.7932586752 (nimgs = [6 6 6])
lattice sum = 911 cells
precision = 1e-08
pseudo = gth-pade
mesh = [25, 25, 25] (15625 PWs)
= ke_cutoff [ 199.9255439 199.9255439 199.9255439]
ew_eta = 1.85194
ew_cut = 3.71268758401 (nimgs = [1 1 1])
[[ 0. 0. 0.]]
******** <class 'pyscf.pbc.scf.khf.KRHF'> flags ********
method = KRHF-KSCF-SCF
initial guess = minao
damping factor = 0
level shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
DIIS start cycle = 1
DIIS space = 8
SCF tol = 1e-07
SCF gradient tol = None
max. SCF cycles = 50
direct_scf = False
chkfile to save SCF result = scf.dump
max_memory 4000 MB (current use 56 MB)
******** PBC SCF flags ********
N kpts = 1
kpts = [[ 0. 0. 0.]]
Exchange divergence treatment (exxdiv) = ewald
Ewald components = 2.67370712379088e-36, -1.0506666138867, 0.713693763193702
madelung (= occupied orbital energy shift) = 0.673945701386
Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung/cell.vol = -2.69578280554
DF object = <pyscf.pbc.df.fft.FFTDF object at 0x2aaac56cc390>
******** <class 'pyscf.pbc.df.fft.FFTDF'> flags ********
mesh = [25, 25, 25] (15625 PWs)
len(kpts) = 1
Set gradient conv threshold to 0.000316228
cond(S) = [ 26.99407411]
Ewald components = 2.67370712379088e-36, -1.0506666138867, 0.713693763193702
CPU time for vj and vk 1.90 sec, wall time 1.92 sec
E1 = 3.29083607083 E_coul = -13.5829708256
Ewald components = 2.62511131804051e-13, -33.8075273415067, 21.1383239417488
init E= -22.961338154485
CPU time for initialize scf 2.56 sec, wall time 2.65 sec
HOMO = 0.56029785538 LUMO = 0.851506150051
k-point mo_energy
0 ( 0.000 0.000 0.000) [-2.87477232 0.56029786 0.56029786 0.56029786] [ 0.85150615 0.85150615 0.85150615 1.09892207]
Ewald components = 2.67370712379088e-36, -1.0506666138867, 0.713693763193702
CPU time for vj and vk 1.76 sec, wall time 1.76 sec
E1 = 4.58704911357 E_coul = -2.07634841019
Ewald components = 2.62511131804051e-13, -33.8075273415067, 21.1383239417488
cycle= 1 E= -10.1585026963737 delta_E= 12.8 |g|= 4.77e-12 |ddm|= 5.4
CPU time for cycle= 1 1.78 sec, wall time 1.79 sec
HOMO = 0.276380968936 LUMO = 1.13494083469
k-point mo_energy
0 ( 0.000 0.000 0.000) [-0.61196676 0.27638097 0.27638097 0.27638097] [ 1.13494083 1.13494083 1.13494083 1.4725551 ]
Ewald components = 2.67370712379088e-36, -1.0506666138867, 0.713693763193702
CPU time for vj and vk 1.74 sec, wall time 1.74 sec
E1 = 4.58704911357 E_coul = -2.07634841019
Ewald components = 2.62511131804051e-13, -33.8075273415067, 21.1383239417488
cycle= 2 E= -10.1585026963737 delta_E= 1.78e-15 |g|= 2.19e-12 |ddm|= 1.35e-11
CPU time for cycle= 2 1.76 sec, wall time 1.77 sec
HOMO = 0.276380968936 LUMO = 1.13494083469
k-point mo_energy
0 ( 0.000 0.000 0.000) [-0.61196676 0.27638097 0.27638097 0.27638097] [ 1.13494083 1.13494083 1.13494083 1.4725551 ]
Ewald components = 2.67370712379088e-36, -1.0506666138867, 0.713693763193702
CPU time for vj and vk 1.78 sec, wall time 1.78 sec
E1 = 4.58704911357 E_coul = -2.07634841019
Ewald components = 2.62511131804051e-13, -33.8075273415067, 21.1383239417488
Extra cycle E= -10.1585026963737 delta_E= 5.33e-15 |g|= 9.84e-13 |ddm|= 6.04e-12
CPU time for scf_cycle 7.90 sec, wall time 8.02 sec
CPU time for SCF 7.91 sec, wall time 8.03 sec
converged SCF energy = -10.1585026963737
Ewald components = 2.67370712379088e-36, -1.0506666138867, 0.713693763193702
CPU time for vj and vk 2.04 sec, wall time 2.04 sec
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