1Discarded 6 diffused primitive functions, 0 contracted functions
2#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx_MSD/twf_input/Carbon2x1x1-tw1.py ****
3#! /usr/bin/env python3
4import h5py
5from pyscf.pbc import gto, scf, df
6from numpy import array
7
8cell = gto.Cell()
9cell.a             = '''
10         3.37316115       3.37316115       0.00000000
11         0.00000000       3.37316115       3.37316115
12         3.37316115       0.00000000       3.37316115'''
13cell.atom = '''
14   C        0.00000000       0.00000000       0.00000000
15   C        1.686580575      1.686580575      1.686580575
16            '''
17cell.basis         = 'bfd-vdz'
18cell.ecp           = 'bfd'
19cell.unit          = 'B'
20cell.drop_exponent = 0.1
21cell.verbose       = 5
22cell.charge        = 0
23cell.spin          = 0
24cell.build()
25
26
27sp_twist=[0.07761248, 0.07761248, -0.07761248]
28
29kmesh=[2,1,1]
30kpts=array([[ 0.07761248,  0.07761248, -0.07761248],[ 0.54328733,  0.54328733, -0.54328733]])
31
32
33
34
35mydf = df.GDF(cell,kpts)
36mydf.auxbasis = 'weigend'
37mydf._cderi_to_save = 'df_ints.h5'
38mydf.build()
39mf = scf.KROHF(cell,kpts).density_fit()
40mf.exxdiv = 'ewald'
41mf.max_cycle = 200
42mf.with_df = mydf
43mf.chkfile ='diamond-scf.chk'
44mf.with_df._cderi = 'df_ints.h5'
45
46e_scf=mf.kernel()
47
48ener = open('e_scf','w')
49ener.write('%s\n' % (e_scf))
50print('e_scf',e_scf)
51ener.close()
52
53title="C_diamond-twist"
54from PyscfToQmcpack import savetoqmcpack
55savetoqmcpack(cell,mf,title=title,kmesh=kmesh,kpts=kpts,sp_twist=sp_twist)
56
57from MolPyscfToQPkpts import pyscf2QP
58pyscf2QP(cell,mf,kpts=kpts,int_threshold = 1E-15)
59#INFO: ******************** input file end ********************
60
61
62System: ('Linux', 'abenali', '4.15.0-65-generic', '#74-Ubuntu SMP Tue Sep 17 17:06:04 UTC 2019', 'x86_64', 'x86_64')  Threads 8
63Python 2.7.15+ (default, Oct  7 2019, 17:39:04)
64[GCC 7.4.0]
65numpy 1.14.0  scipy 1.0.0
66Date: Wed Oct 23 14:30:34 2019
67PySCF version 1.6.4
68PySCF path  /home/abenali/Work/src/pyscf/pyscf
69GIT HEAD      ref: refs/heads/master
70GIT master branch  a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
71
72[CONFIG] conf_file None
73[INPUT] verbose = 5
74[INPUT] max_memory = 4000
75[INPUT] num. atoms = 2
76[INPUT] num. electrons = 8
77[INPUT] charge = 0
78[INPUT] spin (= nelec alpha-beta = 2S) = 0
79[INPUT] symmetry False subgroup None
80[INPUT] Mole.unit = B
81[INPUT]  1 C      0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr
82[INPUT]  2 C      0.892500004670   0.892500004670   0.892500004670 AA    1.686580575000   1.686580575000   1.686580575000 Bohr
83[INPUT] ---------------- BASIS SET ----------------
84[INPUT] l, kappa, [nprim/nctr], expnt,             c_1 c_2 ...
85[INPUT] C
86[INPUT] 0    0    [8    /1   ]  13.073594         -0.000705
87                                6.541187          0.015176
88                                3.272791          -0.121499
89                                1.637494          -0.033512
90                                0.819297          0.180113
91                                0.409924          0.380369
92                                0.2051            0.397529
93                                0.102619          0.169852
94[INPUT] 0    0    [1    /1   ]  0.127852             1
95[INPUT] 1    0    [7    /1   ]  7.480076          0.021931
96                                3.741035          0.054425
97                                1.871016          0.112024
98                                0.935757          0.210979
99                                0.468003          0.289868
100                                0.234064          0.302667
101                                0.117063          0.191634
102[INPUT] 1    0    [1    /1   ]  0.149161             1
103[INPUT] 2    0    [1    /1   ]  0.561161             1
104
105Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
106nuclear repulsion = -12.7756672328609
107number of shells = 10
108number of NR pGTOs = 76
109number of NR cGTOs = 26
110basis = bfd-vdz
111ecp = bfd
112CPU time:         0.63
113lattice vectors  a1 [3.373161150, 3.373161150, 0.000000000]
114                 a2 [0.000000000, 3.373161150, 3.373161150]
115                 a3 [3.373161150, 0.000000000, 3.373161150]
116dimension = 3
117low_dim_ft_type = None
118Cell volume = 76.7611
119exp_to_discard = 0.1
120rcut = 19.243077142883383 (nimgs = [5 5 5])
121lattice sum = 911 cells
122precision = 1e-08
123pseudo = None
124ke_cutoff = 357.28958447816603
125    = [34 34 34] mesh (39304 PWs)
126ew_eta = 2.61119
127ew_cut = 2.673899610122948 (nimgs = [1 1 1])
128
129
130******** <class 'pyscf.pbc.df.df.GDF'> ********
131mesh = [7 7 7] (343 PWs)
132auxbasis = weigend
133eta = 0.2
134exp_to_discard = 0.1
135_cderi_to_save = df_ints.h5
136len(kpts) = 2
137num shells = 30, num cGTOs = 98
138Drop 0 primitive fitting functions
139make aux basis, num shells = 30, num cGTOs = 98
140auxcell.rcut 12.824463399809424
141Num uniq kpts 2
142
143
144******** <class 'pyscf.pbc.scf.krohf.KROHF'> ********
145method = KROHF-ROHF-ROHF-KRHF-KSCF-RHF-SCF-RHF
146initial guess = minao
147damping factor = 0
148level_shift factor = 0
149DIIS = <class 'pyscf.scf.diis.CDIIS'>
150diis_start_cycle = 1
151diis_space = 8
152SCF conv_tol = 1e-07
153SCF conv_tol_grad = None
154SCF max_cycles = 200
155direct_scf = False
156chkfile to save SCF result = diamond-scf.chk
157max_memory 4000 MB (current use 165 MB)
158
159
160******** PBC SCF flags ********
161N kpts = 2
162kpts = [[ 0.07761248  0.07761248 -0.07761248]
163 [ 0.54328733  0.54328733 -0.54328733]]
164Exchange divergence treatment (exxdiv) = ewald
165Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
166    madelung (= occupied orbital energy shift) = 0.46932435127466343
167    Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -1.8772974051
168DF object = <pyscf.pbc.df.df.GDF object at 0x14c7ab2d4a90>
169number of electrons per unit cell  alpha = 8 beta = 8
170Set gradient conv threshold to 0.000316228
171Big error detected in the electron number of initial guess density matrix (Ne/cell = 9.45127)!
172  This can cause huge error in Fock matrix and lead to instability in SCF for low-dimensional systems.
173  DM is normalized wrt the number of electrons 8
174cond(S) = [ 64201.47547431 153064.29567311]
175Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
176    CPU time for vj and vk      1.17 sec, wall time      0.15 sec
177E1 = (3.1834696667846143-1.2098015944293622e-14j)  E_coul = (-4.872051201044754-2.043653746859445e-17j)
178Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
179init E= -14.4642487671211
180    CPU time for initialize scf    352.89 sec, wall time     45.31 sec
181HOMO = 0.612860052672  LUMO = 0.886343130095
182                  Roothaan           | alpha              | beta
183  kpt  0 ( 0.083  0.000  0.000)
184  Highest 2-occ =  0.612860052671807 |  0.612860052671804 |  0.612860052671805
185  Lowest 0-occ =     0.8863431300946 |  0.886343130094599 |  0.886343130094599
186  kpt  1 ( 0.583  0.000  0.000)
187  Highest 2-occ =  0.495398598878647 |  0.495398598878645 |  0.495398598878645
188  Lowest 0-occ =   0.956157424483262 |  0.956157424483259 |  0.956157424483256
189     k-point                  Roothaan mo_energy
190   0 ( 0.083  0.000  0.000)   [-1.80632917  0.48662173  0.61286005  0.61286005] [0.88634313 0.91951381 0.91951381 1.1170461  1.61299222 1.78032228
191 1.78032228 2.19003202 2.24949175 2.24949175 2.62342503 2.62342503
192 2.68082971 3.20513433 3.5925353  3.5925353  3.65354569 3.65354569
193 3.84132976 4.69915229 4.69915229 5.08365096]
194   1 ( 0.583  0.000  0.000)   [-0.9961349  -0.37160031  0.4953986   0.4953986 ] [ 0.95615742  1.03219715  1.03219715  1.33890267  1.62343225  1.75581665
195  1.79619083  1.79619083  2.18204963  2.18204963  2.83502007  2.89291403
196  2.89291403  3.23399955  3.23399955  3.30738153  3.74890707  3.74890707
197  3.80000866  3.84141095  3.84141095 10.59253435]
198Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
199    CPU time for vj and vk      0.93 sec, wall time      0.12 sec
200E1 = (4.3764790046634054+4.5056894413392223e-14j)  E_coul = (-2.2412039507586594-8.175692111159205e-14j)
201Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
202cycle= 1 E= -10.6403921789562  delta_E= 3.82  |g|= 0.281  |ddm|= 4.81
203    CPU time for cycle= 1      1.15 sec, wall time      0.15 sec
204HOMO = 0.288034489097  LUMO = 1.04377939886
205                  Roothaan           | alpha              | beta
206  kpt  0 ( 0.083  0.000  0.000)
207  Highest 2-occ =  0.288034489097422 |  0.288034489097416 |  0.288034489097416
208  Lowest 0-occ =     1.0437793988626 |    1.0437793988626 |    1.0437793988626
209  kpt  1 ( 0.583  0.000  0.000)
210  Highest 2-occ =  0.170593073773853 |  0.170593073773857 |  0.170593073773857
211  Lowest 0-occ =    1.13935745040266 |   1.13935745040266 |   1.13935745040266
212     k-point                  Roothaan mo_energy
213   0 ( 0.083  0.000  0.000)   [-0.6485972   0.26587784  0.26587784  0.28803449] [1.0437794  1.0437794  1.04797752 1.34306976 1.63544635 1.80028567
214 1.80028567 2.24877722 2.30336048 2.30336048 2.69067653 2.69067653
215 2.75282449 3.1847372  3.62593838 3.62593838 3.6912827  3.6912827
216 3.86181967 4.74632587 4.74632587 5.12334315]
217   1 ( 0.583  0.000  0.000)   [-0.45722385 -0.16987228  0.17059307  0.17059307] [ 1.13935745  1.1562596   1.1562596   1.40271043  1.69388581  1.80685622
218  1.80932009  1.80932009  2.2169417   2.2169417   2.87223071  2.94198142
219  2.94198142  3.297706    3.297706    3.33860452  3.79115958  3.79115958
220  3.82990616  3.86611255  3.86611255 10.77393851]
221Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
222    CPU time for vj and vk      0.81 sec, wall time      0.11 sec
223E1 = (4.395064955163102+7.677669264238851e-15j)  E_coul = (-2.270588313185707-3.0861428592775936e-14j)
224Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
225cycle= 2 E= -10.6511905908836  delta_E= -0.0108  |g|= 0.0628  |ddm|= 1.79
226    CPU time for cycle= 2      1.02 sec, wall time      0.13 sec
227HOMO = 0.277175409088  LUMO = 1.04427045918
228                  Roothaan           | alpha              | beta
229  kpt  0 ( 0.083  0.000  0.000)
230  Highest 2-occ =  0.277175409088273 |  0.280236805372314 |  0.280236805372314
231  Lowest 0-occ =    1.04427045917727 |   1.04410607161181 |   1.04410607161181
232  kpt  1 ( 0.583  0.000  0.000)
233  Highest 2-occ =  0.165650756623935 |  0.167051898091518 |  0.167051898091518
234  Lowest 0-occ =    1.13760661312666 |   1.13808451676645 |   1.13808451676645
235     k-point                  Roothaan mo_energy
236   0 ( 0.083  0.000  0.000)   [-0.65039715  0.25947513  0.25947513  0.27717541] [1.04427046 1.04427046 1.04587114 1.34250018 1.63578952 1.7995095
237 1.7995095  2.24777056 2.30147414 2.30147414 2.68563418 2.68563418
238 2.74655873 3.18392082 3.6234473  3.6234473  3.69042538 3.69042538
239 3.86000441 4.74409362 4.74409363 5.12082301]
240   1 ( 0.583  0.000  0.000)   [-0.46008919 -0.17617794  0.16565076  0.16565076] [ 1.13760661  1.15743778  1.15743778  1.40453907  1.69041856  1.80137266
241  1.80673482  1.80673482  2.21272485  2.21272485  2.86903499  2.93978386
242  2.93978386  3.29476424  3.29476424  3.33788541  3.78922064  3.78922064
243  3.82926282  3.86490706  3.86490706 10.75748503]
244Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
245    CPU time for vj and vk      0.89 sec, wall time      0.12 sec
246E1 = (4.393627052045363-3.4639717309825624e-15j)  E_coul = (-2.2701480585593687-1.0328895941671967e-14j)
247Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
248cycle= 3 E= -10.652188239375  delta_E= -0.000998  |g|= 0.0116  |ddm|= 0.452
249    CPU time for cycle= 3      1.04 sec, wall time      0.14 sec
250HOMO = 0.279805214546  LUMO = 1.04599524477
251                  Roothaan           | alpha              | beta
252  kpt  0 ( 0.083  0.000  0.000)
253  Highest 2-occ =   0.27980521454557 |  0.279265025531613 |  0.279265025531613
254  Lowest 0-occ =     1.0459952447712 |   1.04559055136643 |   1.04559055136643
255  kpt  1 ( 0.583  0.000  0.000)
256  Highest 2-occ =  0.167686153474989 |  0.167241724626137 |  0.167241724626137
257  Lowest 0-occ =     1.1385090144396 |   1.13830936231662 |   1.13830936231662
258     k-point                  Roothaan mo_energy
259   0 ( 0.083  0.000  0.000)   [-0.64901973  0.26173766  0.26173766  0.27980521] [1.04599524 1.04599524 1.04733063 1.34443611 1.63541437 1.80040024
260 1.80040024 2.24878887 2.30254084 2.30254084 2.68783264 2.68783264
261 2.74909406 3.18350967 3.62452072 3.62452072 3.69137855 3.69137855
262 3.86079929 4.74533908 4.74533908 5.12237473]
263   1 ( 0.583  0.000  0.000)   [-0.45742419 -0.17547073  0.16768615  0.16768615] [ 1.13850901  1.15872304  1.15872304  1.40463015  1.69169504  1.80352194
264  1.80862799  1.80862799  2.21354065  2.21354065  2.87084733  2.94134895
265  2.94134895  3.29632966  3.29632966  3.33827054  3.79036933  3.79036933
266  3.83004882  3.86544319  3.86544319 10.76346662]
267Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
268    CPU time for vj and vk      0.61 sec, wall time      0.08 sec
269E1 = (4.3922548135718-5.2487311372195755e-15j)  E_coul = (-2.2688478729596717-5.937240174329339e-15j)
270Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
271cycle= 4 E= -10.6522602922488  delta_E= -7.21e-05  |g|= 0.00498  |ddm|= 0.0861
272    CPU time for cycle= 4      0.77 sec, wall time      0.10 sec
273HOMO = 0.279487783672  LUMO = 1.04589102246
274                  Roothaan           | alpha              | beta
275  kpt  0 ( 0.083  0.000  0.000)
276  Highest 2-occ =  0.279487783671759 |  0.279497293886466 |  0.279497293886467
277  Lowest 0-occ =    1.04589102246218 |   1.04579364786897 |   1.04579364786897
278  kpt  1 ( 0.583  0.000  0.000)
279  Highest 2-occ =  0.167312693104726 |  0.167335406236972 |  0.167335406236972
280  Lowest 0-occ =    1.13821564648636 |   1.13827192572515 |   1.13827192572515
281     k-point                  Roothaan mo_energy
282   0 ( 0.083  0.000  0.000)   [-0.64917364  0.2615002   0.2615002   0.27948778] [1.04589102 1.04589102 1.04718082 1.34422291 1.63536915 1.80036093
283 1.80036093 2.24875851 2.30240808 2.30240808 2.68763738 2.68763738
284 2.74889316 3.18349197 3.62445011 3.62445011 3.69130105 3.69130105
285 3.86067916 4.74522174 4.74522174 5.12230988]
286   1 ( 0.583  0.000  0.000)   [-0.45697925 -0.17631361  0.16731269  0.16731269] [ 1.13821565  1.15883165  1.15883165  1.40461908  1.69145823  1.80333536
287  1.80880649  1.80880649  2.21308813  2.21308813  2.87094752  2.94131008
288  2.94131008  3.29606562  3.29606562  3.33808163  3.79025311  3.79025311
289  3.83007037  3.86537291  3.86537291 10.76273643]
290Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
291    CPU time for vj and vk      0.90 sec, wall time      0.11 sec
292E1 = (4.391715997866918-6.467103328550161e-15j)  E_coul = (-2.268326006775405-3.1566749539822803e-15j)
293Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
294cycle= 5 E= -10.6522772417694  delta_E= -1.69e-05  |g|= 0.0012  |ddm|= 0.0545
295    CPU time for cycle= 5      1.11 sec, wall time      0.14 sec
296HOMO = 0.279620619392  LUMO = 1.04587444698
297                  Roothaan           | alpha              | beta
298  kpt  0 ( 0.083  0.000  0.000)
299  Highest 2-occ =  0.279620619392472 |  0.279573814808976 |  0.279573814808976
300  Lowest 0-occ =    1.04587444698208 |   1.04588254918284 |   1.04588254918284
301  kpt  1 ( 0.583  0.000  0.000)
302  Highest 2-occ =  0.167367109836409 |  0.167354323062652 |  0.167354323062652
303  Lowest 0-occ =    1.13823182763887 |   1.13823354767825 |   1.13823354767825
304     k-point                  Roothaan mo_energy
305   0 ( 0.083  0.000  0.000)   [-0.64913651  0.26160983  0.26160983  0.27962062] [1.04587445 1.04587445 1.04720765 1.34425481 1.63535221 1.80036553
306 1.80036553 2.2487713  2.30244394 2.30244394 2.6877016  2.6877016
307 2.74897365 3.18348862 3.62449816 3.62449816 3.69131108 3.69131108
308 3.86069349 4.74525273 4.74525273 5.12236136]
309   1 ( 0.583  0.000  0.000)   [-0.45684818 -0.17632237  0.16736711  0.16736711] [ 1.13823183  1.15884517  1.15884517  1.40458579  1.69146039  1.80344295
310  1.80888727  1.80888727  2.21311191  2.21311191  2.87104642  2.94134236
311  2.94134236  3.29608772  3.29608772  3.33804691  3.79027203  3.79027203
312  3.8300867   3.86538496  3.86538496 10.76290122]
313Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
314    CPU time for vj and vk      1.07 sec, wall time      0.14 sec
315E1 = (4.39160760169918-6.460381275080751e-15j)  E_coul = (-2.268218437659148-3.0942655664285834e-15j)
316Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
317cycle= 6 E= -10.6522780688209  delta_E= -8.27e-07  |g|= 0.00023  |ddm|= 0.00529
318    CPU time for cycle= 6      1.43 sec, wall time      0.18 sec
319HOMO = 0.279588667644  LUMO = 1.04587808447
320                  Roothaan           | alpha              | beta
321  kpt  0 ( 0.083  0.000  0.000)
322  Highest 2-occ =  0.279588667643991 |  0.279593781873463 |  0.279593781873463
323  Lowest 0-occ =    1.04587808446824 |    1.0458751880278 |    1.0458751880278
324  kpt  1 ( 0.583  0.000  0.000)
325  Highest 2-occ =  0.167354918725405 |  0.167355546546633 |  0.167355546546633
326  Lowest 0-occ =    1.13823617675878 |   1.13823342370991 |   1.13823342370991
327     k-point                  Roothaan mo_energy
328   0 ( 0.083  0.000  0.000)   [-0.64913933  0.26160103  0.26160103  0.27958867] [1.04587808 1.04587808 1.04721636 1.34426261 1.63535065 1.80036272
329 1.80036272 2.24877932 2.30244936 2.30244936 2.68769897 2.68769897
330 2.7489678  3.18348621 3.62449699 3.62449699 3.69131258 3.69131258
331 3.86069289 4.74525195 4.74525195 5.12236099]
332   1 ( 0.583  0.000  0.000)   [-0.45685246 -0.17633789  0.16735492  0.16735492] [ 1.13823618  1.15885806  1.15885806  1.40458509  1.69145527  1.80344045
333  1.80888671  1.80888671  2.21310499  2.21310499  2.87105064  2.94134126
334  2.94134126  3.29608824  3.29608824  3.33804616  3.79027134  3.79027134
335  3.83008913  3.86538627  3.86538627 10.76288709]
336Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
337    CPU time for vj and vk      0.83 sec, wall time      0.11 sec
338E1 = (4.391597369393417-6.455068684435572e-15j)  E_coul = (-2.2682082308577414-3.1076825683130915e-15j)
339Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
340cycle= 7 E= -10.6522780943253  delta_E= -2.55e-08  |g|= 4.89e-05  |ddm|= 0.00137
341    CPU time for cycle= 7      1.19 sec, wall time      0.15 sec
342HOMO = 0.279594041724  LUMO = 1.04587511014
343                  Roothaan           | alpha              | beta
344  kpt  0 ( 0.083  0.000  0.000)
345  Highest 2-occ =  0.279594041724071 |  0.279594041724074 |  0.279594041724074
346  Lowest 0-occ =    1.04587511014327 |   1.04587511014327 |   1.04587511014327
347  kpt  1 ( 0.583  0.000  0.000)
348  Highest 2-occ =  0.167354896065608 |  0.167354896065607 |  0.167354896065607
349  Lowest 0-occ =    1.13823564137363 |   1.13823564137363 |   1.13823564137363
350     k-point                  Roothaan mo_energy
351   0 ( 0.083  0.000  0.000)   [-0.64913943  0.26160264  0.26160264  0.27959404] [1.04587511 1.04587511 1.04721258 1.34425968 1.63535089 1.80036216
352 1.80036216 2.24877775 2.30244852 2.30244852 2.68769815 2.68769815
353 2.7489668  3.18348682 3.62449658 3.62449658 3.69131192 3.69131192
354 3.86069262 4.74525143 4.74525143 5.12236001]
355   1 ( 0.583  0.000  0.000)   [-0.45685306 -0.17633571  0.1673549   0.1673549 ] [ 1.13823564  1.15885678  1.15885678  1.4045849   1.69145442  1.8034394
356  1.80888704  1.80888704  2.21310438  2.21310438  2.87104947  2.94133999
357  2.94133999  3.29608657  3.29608657  3.33804551  3.79027085  3.79027085
358  3.83008796  3.86538613  3.86538613 10.76288496]
359Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
360    CPU time for vj and vk      0.93 sec, wall time      0.12 sec
361E1 = (4.391598685171159-6.452900280090601e-15j)  E_coul = (-2.268209547637399-3.2825643787350034e-15j)
362Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
363Extra cycle  E= -10.6522780953272  delta_E= -1e-09  |g|= 2.74e-05  |ddm|= 0.000248
364    CPU time for scf_cycle    361.73 sec, wall time     46.44 sec
365    CPU time for SCF    361.85 sec, wall time     46.46 sec
366converged SCF energy = -10.6522780953272
367('e_scf', -10.652278095327187)
368Using Python 2.x
369Wavefunction successfully saved to QMCPACK HDF5 Format
370Use: "convert4qmc -pyscf  C_diamond-twist.h5" to generate QMCPACK input files
371('n_atom per kpt', 2)
372('num_elec per kpt', 8)
373('n Kpts', 2)
374('n active Mos per kpt', 26)
375('n AOs per kpt', 26)
376('n df fitting functions', 98)
377Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
378Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
379('nucl_repul', -29.3059292759192)
380