1Discarded 6 diffused primitive functions, 0 contracted functions
2#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack_V0/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx_MSD_excited/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#dm=mf.from_chk('diamond-scf.chk')
46#e_scf=mf.kernel(dm)
47e_scf=mf.kernel()
48
49ener = open('e_scf','w')
50ener.write('%s\n' % (e_scf))
51print('e_scf',e_scf)
52ener.close()
53
54title="C_diamond-twist"
55from PyscfToQmcpack import savetoqmcpack
56savetoqmcpack(cell,mf,title=title,kmesh=kmesh,kpts=kpts,sp_twist=sp_twist)
57
58from MolPyscfToQPkpts import pyscf2QP2
59pyscf2QP2(cell,mf,kpts=kpts,kmesh=kmesh,sp_twist=sp_twist,int_threshold = 1E-15)
60#INFO: ******************** input file end ********************
61
62
63System: uname_result(system='Linux', node='abenali', release='4.15.0-135-generic', version='#139-Ubuntu SMP Mon Jan 18 17:38:24 UTC 2021', machine='x86_64', processor='x86_64')  Threads 16
64Python 3.6.9 (default, Oct  8 2020, 12:12:24)
65[GCC 8.4.0]
66numpy 1.15.4  scipy 1.1.0
67Date: Thu Feb  4 17:02:55 2021
68PySCF version 1.7.5
69PySCF path  /usr/local/lib/python3.6/dist-packages/pyscf
70
71[CONFIG] conf_file None
72[INPUT] verbose = 5
73[INPUT] max_memory = 4000
74[INPUT] num. atoms = 2
75[INPUT] num. electrons = 8
76[INPUT] charge = 0
77[INPUT] spin (= nelec alpha-beta = 2S) = 0
78[INPUT] symmetry False subgroup None
79[INPUT] Mole.unit = B
80[INPUT]  1 C      0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr
81[INPUT]  2 C      0.892500004670   0.892500004670   0.892500004670 AA    1.686580575000   1.686580575000   1.686580575000 Bohr
82[INPUT] ---------------- BASIS SET ----------------
83[INPUT] l, kappa, [nprim/nctr], expnt,             c_1 c_2 ...
84[INPUT] C
85[INPUT] 0    0    [8    /1   ]  13.073594         -0.000705
86                                6.541187          0.015176
87                                3.272791          -0.121499
88                                1.637494          -0.033512
89                                0.819297          0.180113
90                                0.409924          0.380369
91                                0.2051            0.397529
92                                0.102619          0.169852
93[INPUT] 0    0    [1    /1   ]  0.127852             1
94[INPUT] 1    0    [7    /1   ]  7.480076          0.021931
95                                3.741035          0.054425
96                                1.871016          0.112024
97                                0.935757          0.210979
98                                0.468003          0.289868
99                                0.234064          0.302667
100                                0.117063          0.191634
101[INPUT] 1    0    [1    /1   ]  0.149161             1
102[INPUT] 2    0    [1    /1   ]  0.561161             1
103
104Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
105nuclear repulsion = -12.7756672328593
106number of shells = 10
107number of NR pGTOs = 76
108number of NR cGTOs = 26
109basis = bfd-vdz
110ecp = bfd
111CPU time:         0.95
112lattice vectors  a1 [3.373161150, 3.373161150, 0.000000000]
113                 a2 [0.000000000, 3.373161150, 3.373161150]
114                 a3 [3.373161150, 0.000000000, 3.373161150]
115dimension = 3
116low_dim_ft_type = None
117Cell volume = 76.7611
118exp_to_discard = 0.1
119rcut = 19.243077142883383 (nimgs = [5 5 5])
120lattice sum = 911 cells
121precision = 1e-08
122pseudo = None
123ke_cutoff = 357.28958447816603
124    = [34 34 34] mesh (39304 PWs)
125ew_eta = 2.61119
126ew_cut = 2.673899610122948 (nimgs = [1 1 1])
127
128
129******** <class 'pyscf.pbc.df.df.GDF'> ********
130mesh = [7, 7, 7] (343 PWs)
131auxbasis = weigend
132eta = 0.2
133exp_to_discard = 0.1
134_cderi_to_save = df_ints.h5
135len(kpts) = 2
136num shells = 30, num cGTOs = 98
137Drop 0 primitive fitting functions
138make aux basis, num shells = 30, num cGTOs = 98
139auxcell.rcut 12.824463399809424
140Num uniq kpts 2
141
142
143******** <class 'pyscf.pbc.scf.krohf.KROHF'> ********
144method = KROHF-KRHF-KSCF-ROHF-RHF-SCF-ROHF-RHF
145initial guess = minao
146damping factor = 0
147level_shift factor = 0
148DIIS = <class 'pyscf.scf.diis.CDIIS'>
149diis_start_cycle = 1
150diis_space = 8
151SCF conv_tol = 1e-07
152SCF conv_tol_grad = None
153SCF max_cycles = 200
154direct_scf = False
155chkfile to save SCF result = diamond-scf.chk
156max_memory 4000 MB (current use 200 MB)
157
158
159******** PBC SCF flags ********
160N kpts = 2
161kpts = [[ 0.07761248  0.07761248 -0.07761248]
162 [ 0.54328733  0.54328733 -0.54328733]]
163Exchange divergence treatment (exxdiv) = ewald
164Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
165    madelung (= occupied orbital energy shift) = 0.46932435127452665
166    Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -1.8772974051
167DF object = <pyscf.pbc.df.df.GDF object at 0x14ed8854d940>
168number of electrons per unit cell  alpha = 8 beta = 8
169Set gradient conv threshold to 0.000316228
170Big error detected in the electron number of initial guess density matrix (Ne/cell = 9.45127)!
171  This can cause huge error in Fock matrix and lead to instability in SCF for low-dimensional systems.
172  DM is normalized wrt the number of electrons 8
173Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
174    CPU time for vj and vk      0.60 sec, wall time      0.08 sec
175Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
176E1 = (3.1834696667621807-9.802353289055993e-15j)  E_coul = (-4.872051201039723+6.726230977351005e-16j)
177init E= -14.4642487671369
178cond(S) = [ 64201.47547401 153064.29567142]
179    CPU time for initialize scf    324.45 sec, wall time     44.61 sec
180HOMO = 0.612860052687  LUMO = 0.886343130138
181                  Roothaan           | alpha              | beta
182  kpt  0 ( 0.083  0.000  0.000)
183  Highest 2-occ =  0.612860052687173 |  0.612860052687172 |  0.612860052687172
184  Lowest 0-occ =   0.886343130138124 |  0.886343130138119 |  0.886343130138119
185  kpt  1 ( 0.583  0.000  0.000)
186  Highest 2-occ =  0.495398598905267 |  0.495398598905267 |  0.495398598905267
187  Lowest 0-occ =   0.956157424471335 |  0.956157424471306 |  0.956157424471302
188     k-point                  Roothaan mo_energy
189   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
190 1.78032228 2.19003202 2.24949175 2.24949175 2.62342503 2.62342503
191 2.68082971 3.20513433 3.5925353  3.5925353  3.65354569 3.65354569
192 3.84132976 4.69915229 4.69915229 5.08365096]
193   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
194  1.79619083  1.79619083  2.18204963  2.18204963  2.83502007  2.89291403
195  2.89291403  3.23399955  3.23399955  3.30738153  3.74890707  3.74890707
196  3.80000866  3.84141095  3.84141095 10.59253436]
197Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
198    CPU time for vj and vk      0.62 sec, wall time      0.09 sec
199Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
200E1 = (4.376479004685989+9.410929067282803e-15j)  E_coul = (-2.241203950765477-1.6484849509751376e-13j)
201cycle= 1 E= -10.6403921789388  delta_E= 3.82  |g|= 0.281  |ddm|= 4.81
202    CPU time for cycle= 1      0.77 sec, wall time      0.10 sec
203HOMO = 0.288034489113  LUMO = 1.04377939892
204                  Roothaan           | alpha              | beta
205  kpt  0 ( 0.083  0.000  0.000)
206  Highest 2-occ =  0.288034489113472 |  0.288034489113468 |  0.288034489113468
207  Lowest 0-occ =    1.04377939892096 |   1.04377939892096 |   1.04377939892096
208  kpt  1 ( 0.583  0.000  0.000)
209  Highest 2-occ =  0.170593073801419 |  0.170593073801417 |  0.170593073801418
210  Lowest 0-occ =     1.1393574503986 |    1.1393574503986 |    1.1393574503986
211     k-point                  Roothaan mo_energy
212   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
213 1.80028567 2.24877722 2.30336048 2.30336048 2.69067653 2.69067653
214 2.7528245  3.18473721 3.62593838 3.62593838 3.6912827  3.6912827
215 3.86181967 4.74632587 4.74632587 5.12334315]
216   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
217  1.80932009  1.80932009  2.2169417   2.2169417   2.87223071  2.94198142
218  2.94198142  3.297706    3.297706    3.33860452  3.79115958  3.79115958
219  3.82990616  3.86611255  3.86611255 10.77393852]
220Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
221    CPU time for vj and vk      0.70 sec, wall time      0.09 sec
222Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
223E1 = (4.395064955196563-8.493856659685939e-15j)  E_coul = (-2.270588313209461-8.176552696633616e-14j)
224cycle= 2 E= -10.6511905908722  delta_E= -0.0108  |g|= 0.0628  |ddm|= 1.79
225    CPU time for cycle= 2      0.87 sec, wall time      0.11 sec
226HOMO = 0.277175409104  LUMO = 1.0442704592
227                  Roothaan           | alpha              | beta
228  kpt  0 ( 0.083  0.000  0.000)
229  Highest 2-occ =   0.27717540910405 |  0.280236805386599 |  0.280236805386599
230  Lowest 0-occ =    1.04427045919647 |   1.04410607164177 |   1.04410607164177
231  kpt  1 ( 0.583  0.000  0.000)
232  Highest 2-occ =  0.165650756641265 |  0.167051898110943 |  0.167051898110943
233  Lowest 0-occ =    1.13760661310424 |   1.13808451674889 |   1.13808451674888
234     k-point                  Roothaan mo_energy
235   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
236 1.7995095  2.24777056 2.30147414 2.30147414 2.68563418 2.68563418
237 2.74655873 3.18392082 3.6234473  3.6234473  3.69042538 3.69042538
238 3.86000441 4.74409362 4.74409363 5.12082301]
239   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
240  1.80673482  1.80673482  2.21272485  2.21272485  2.86903499  2.93978386
241  2.93978386  3.29476424  3.29476424  3.33788541  3.78922064  3.78922064
242  3.82926282  3.86490706  3.86490706 10.75748503]
243Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
244    CPU time for vj and vk      0.68 sec, wall time      0.09 sec
245Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
246E1 = (4.393627052075816-1.3146276602038487e-14j)  E_coul = (-2.270148058579396-5.131554632175489e-14j)
247cycle= 3 E= -10.6521882393629  delta_E= -0.000998  |g|= 0.0116  |ddm|= 0.452
248    CPU time for cycle= 3      0.84 sec, wall time      0.11 sec
249HOMO = 0.27980521456  LUMO = 1.04599524479
250                  Roothaan           | alpha              | beta
251  kpt  0 ( 0.083  0.000  0.000)
252  Highest 2-occ =  0.279805214560414 |  0.279265025546851 |  0.279265025546851
253  Lowest 0-occ =      1.045995244789 |   1.04559055138511 |   1.04559055138511
254  kpt  1 ( 0.583  0.000  0.000)
255  Highest 2-occ =  0.167686153491991 |  0.167241724643524 |  0.167241724643523
256  Lowest 0-occ =    1.13850901441829 |   1.13830936229528 |   1.13830936229528
257     k-point                  Roothaan mo_energy
258   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
259 1.80040024 2.24878887 2.30254084 2.30254084 2.68783264 2.68783264
260 2.74909406 3.18350967 3.62452072 3.62452072 3.69137855 3.69137855
261 3.86079929 4.74533908 4.74533908 5.12237473]
262   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
263  1.80862799  1.80862799  2.21354065  2.21354065  2.87084733  2.94134895
264  2.94134895  3.29632966  3.29632966  3.33827054  3.79036933  3.79036933
265  3.83004882  3.86544319  3.86544319 10.76346662]
266Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
267    CPU time for vj and vk      0.76 sec, wall time      0.10 sec
268Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
269E1 = (4.392254813604128-1.373581153332748e-14j)  E_coul = (-2.268847872981434-4.531294230895183e-14j)
270cycle= 4 E= -10.6522602922366  delta_E= -7.21e-05  |g|= 0.00498  |ddm|= 0.0861
271    CPU time for cycle= 4      0.90 sec, wall time      0.12 sec
272HOMO = 0.279487783687  LUMO = 1.04589102248
273                  Roothaan           | alpha              | beta
274  kpt  0 ( 0.083  0.000  0.000)
275  Highest 2-occ =  0.279487783686712 |  0.279497293901457 |  0.279497293901457
276  Lowest 0-occ =     1.0458910224765 |   1.04579364788514 |   1.04579364788514
277  kpt  1 ( 0.583  0.000  0.000)
278  Highest 2-occ =   0.16731269312105 |  0.167335406253735 |  0.167335406253735
279  Lowest 0-occ =    1.13821564646387 |   1.13827192570319 |    1.1382719257032
280     k-point                  Roothaan mo_energy
281   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
282 1.80036093 2.24875851 2.30240808 2.30240808 2.68763738 2.68763738
283 2.74889316 3.18349197 3.62445011 3.62445011 3.69130105 3.69130105
284 3.86067916 4.74522174 4.74522174 5.12230988]
285   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
286  1.80880649  1.80880649  2.21308813  2.21308813  2.87094752  2.94131008
287  2.94131008  3.29606562  3.29606562  3.33808163  3.79025311  3.79025311
288  3.83007037  3.86537291  3.86537291 10.76273643]
289Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
290    CPU time for vj and vk      0.77 sec, wall time      0.11 sec
291Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
292E1 = (4.391715997900124-1.422299777953384e-14j)  E_coul = (-2.2683260067980093-4.134728990396949e-14j)
293cycle= 5 E= -10.6522772417572  delta_E= -1.69e-05  |g|= 0.0012  |ddm|= 0.0545
294    CPU time for cycle= 5      0.92 sec, wall time      0.13 sec
295HOMO = 0.279620619407  LUMO = 1.045874447
296                  Roothaan           | alpha              | beta
297  kpt  0 ( 0.083  0.000  0.000)
298  Highest 2-occ =  0.279620619407451 |  0.279573814823937 |  0.279573814823937
299  Lowest 0-occ =    1.04587444699643 |   1.04588254919728 |   1.04588254919728
300  kpt  1 ( 0.583  0.000  0.000)
301  Highest 2-occ =  0.167367109852867 |  0.167354323079068 |  0.167354323079068
302  Lowest 0-occ =    1.13823182761642 |   1.13823354765581 |   1.13823354765581
303     k-point                  Roothaan mo_energy
304   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
305 1.80036553 2.2487713  2.30244394 2.30244394 2.6877016  2.6877016
306 2.74897365 3.18348862 3.62449816 3.62449816 3.69131108 3.69131108
307 3.86069349 4.74525273 4.74525273 5.12236136]
308   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
309  1.80888727  1.80888727  2.21311191  2.21311191  2.87104642  2.94134236
310  2.94134236  3.29608772  3.29608772  3.33804691  3.79027203  3.79027203
311  3.8300867   3.86538496  3.86538496 10.76290122]
312Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
313    CPU time for vj and vk      0.69 sec, wall time      0.10 sec
314Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
315E1 = (4.3916076017325265-1.421627572606443e-14j)  E_coul = (-2.268218437681889-4.146202559887277e-14j)
316cycle= 6 E= -10.6522780688087  delta_E= -8.27e-07  |g|= 0.00023  |ddm|= 0.00529
317    CPU time for cycle= 6      0.86 sec, wall time      0.12 sec
318HOMO = 0.279588667659  LUMO = 1.04587808448
319                  Roothaan           | alpha              | beta
320  kpt  0 ( 0.083  0.000  0.000)
321  Highest 2-occ =  0.279588667658942 |  0.279593781888416 |  0.279593781888416
322  Lowest 0-occ =    1.04587808448244 |   1.04587518804207 |   1.04587518804207
323  kpt  1 ( 0.583  0.000  0.000)
324  Highest 2-occ =  0.167354918741812 |  0.167355546563048 |  0.167355546563048
325  Lowest 0-occ =    1.13823617673623 |    1.1382334236874 |    1.1382334236874
326     k-point                  Roothaan mo_energy
327   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
328 1.80036272 2.24877932 2.30244936 2.30244936 2.68769897 2.68769897
329 2.7489678  3.18348621 3.62449699 3.62449699 3.69131258 3.69131258
330 3.86069289 4.74525195 4.74525195 5.12236099]
331   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
332  1.80888671  1.80888671  2.21310499  2.21310499  2.87105064  2.94134126
333  2.94134126  3.29608824  3.29608824  3.33804616  3.79027134  3.79027134
334  3.83008913  3.86538627  3.86538627 10.7628871 ]
335Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
336    CPU time for vj and vk      0.71 sec, wall time      0.09 sec
337Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
338E1 = (4.391597369426815-1.4214324162153957e-14j)  E_coul = (-2.2682082308805365-4.150287291572116e-14j)
339cycle= 7 E= -10.6522780943131  delta_E= -2.55e-08  |g|= 4.89e-05  |ddm|= 0.00137
340    CPU time for cycle= 7      0.84 sec, wall time      0.11 sec
341HOMO = 0.279594041739  LUMO = 1.04587511016
342                  Roothaan           | alpha              | beta
343  kpt  0 ( 0.083  0.000  0.000)
344  Highest 2-occ =  0.279594041739021 |  0.279594041739022 |  0.279594041739022
345  Lowest 0-occ =    1.04587511015748 |   1.04587511015748 |   1.04587511015748
346  kpt  1 ( 0.583  0.000  0.000)
347  Highest 2-occ =  0.167354896082025 |  0.167354896082026 |  0.167354896082026
348  Lowest 0-occ =    1.13823564135109 |    1.1382356413511 |    1.1382356413511
349     k-point                  Roothaan mo_energy
350   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
351 1.80036216 2.24877775 2.30244852 2.30244852 2.68769815 2.68769815
352 2.7489668  3.18348682 3.62449658 3.62449658 3.69131192 3.69131192
353 3.86069262 4.74525143 4.74525143 5.12236001]
354   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
355  1.80888704  1.80888704  2.21310438  2.21310438  2.87104947  2.94133999
356  2.94133999  3.29608657  3.29608657  3.33804551  3.79027085  3.79027085
357  3.83008796  3.86538613  3.86538613 10.76288496]
358Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
359    CPU time for vj and vk      0.74 sec, wall time      0.10 sec
360Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
361E1 = (4.391598685204556-1.4245874445373286e-14j)  E_coul = (-2.2682095476601907-4.150388257899429e-14j)
362Extra cycle  E= -10.652278095315  delta_E= -1e-09  |g|= 2.74e-05  |ddm|= 0.000248
363    CPU time for scf_cycle    331.32 sec, wall time     45.53 sec
364    CPU time for SCF    331.39 sec, wall time     45.54 sec
365converged SCF energy = -10.652278095315
366e_scf -10.652278095314976
367Using Python 3.x
368Wavefunction successfully saved to QMCPACK HDF5 Format
369Use: "convert4qmc -pyscf  C_diamond-twist.h5" to generate QMCPACK input files
370n Kpts 2
371n active Mos per kpt 26
372n AOs per kpt 26
373n_atom per kpt 2
3740 0 0 8 1 0
3750 1 0 1 1 1
3760 2 1 7 1 2
3770 3 1 1 1 3
3780 4 2 1 1 4
3791 5 0 8 1 5
3801 6 0 1 1 6
3811 7 1 7 1 7
3821 8 1 1 1 8
3831 9 2 1 1 9
384num_elec per kpt 8
385Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362
386Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
387nucl_repul -29.305929275914895
388using old get_j3ao_new
389n df fitting functions 98
390