Commit a9a91f77 authored by hebrewsnabla's avatar hebrewsnabla
Browse files

clean

parent ff55e5d2
#BSUB -J N2
#BSUB -n 4
#BSUB -R span[ptile=24]
#BSUB -q small
#BSUB -o N2-%J.out
export NPROC=4
export g16root=/share/apps/gaussian/G16B01/AVX2
. /share/apps/gaussian/G16B01/AVX2/g16/bsd/g16.profile
cd /share/home/srwang/pyAutoMR/examples/guess
/share/apps/scripts/g16 N2.gjf
Sender: LSF System <lsfadmin@xc06n05>
Subject: Job 837139: <N2> in cluster <xdft1> Done
Job <N2> was submitted from host <xn01> by user <srwang> in cluster <xdft1> at Thu Sep 16 17:19:19 2021
Job was executed on host(s) <4*xc06n05>, in queue <small>, as user <srwang> in cluster <xdft1> at Thu Sep 16 17:19:20 2021
</share/home/srwang> was used as the home directory.
</share/home/srwang/pyAutoMR/examples/guess> was used as the working directory.
Started at Thu Sep 16 17:19:20 2021
Terminated at Thu Sep 16 17:19:24 2021
Results reported at Thu Sep 16 17:19:24 2021
Your job looked like:
------------------------------------------------------------
# LSBATCH: User input
#BSUB -J N2
#BSUB -n 4
#BSUB -R span[ptile=24]
#BSUB -q small
#BSUB -o N2-%J.out
export NPROC=4
export g16root=/share/apps/gaussian/G16B01/AVX2
. /share/apps/gaussian/G16B01/AVX2/g16/bsd/g16.profile
cd /share/home/srwang/pyAutoMR/examples/guess
/share/apps/scripts/g16 N2.gjf
------------------------------------------------------------
Successfully completed.
Resource usage summary:
CPU time : 4.42 sec.
Max Memory : 3 MB
Average Memory : 3.00 MB
Total Requested Memory : -
Delta Memory : -
Max Swap : -
Max Processes : 6
Max Threads : 7
Run time : 3 sec.
Turnaround time : 5 sec.
The output (if any) follows:
prog: /share/apps/scripts/g16
scratch directory: /scratch/scr/srwang/xc06n05/202109161719.151788
job starting at Thu Sep 16 17:19:21 CST 2021
Will use up to 4 processors.
copying checkpoint file: /share/home/srwang/pyAutoMR/examples/guess/N2.chk /scratch/scr/srwang/xc06n05/202109161719.151788/
clearing temporary files ...done.
Saving remaining files ...done.
job finished at Thu Sep 16 17:19:23 CST 2021
Sender: LSF System <lsfadmin@xc06n05>
Subject: Job 837141: <N2> in cluster <xdft1> Done
Job <N2> was submitted from host <xn01> by user <srwang> in cluster <xdft1> at Thu Sep 16 17:22:57 2021
Job was executed on host(s) <4*xc06n05>, in queue <small>, as user <srwang> in cluster <xdft1> at Thu Sep 16 17:22:57 2021
</share/home/srwang> was used as the home directory.
</share/home/srwang/pyAutoMR/examples/guess> was used as the working directory.
Started at Thu Sep 16 17:22:57 2021
Terminated at Thu Sep 16 17:23:00 2021
Results reported at Thu Sep 16 17:23:00 2021
Your job looked like:
------------------------------------------------------------
# LSBATCH: User input
#BSUB -J N2
#BSUB -n 4
#BSUB -R span[ptile=24]
#BSUB -q small
#BSUB -o N2-%J.out
export NPROC=4
export g16root=/share/apps/gaussian/G16B01/AVX2
. /share/apps/gaussian/G16B01/AVX2/g16/bsd/g16.profile
cd /share/home/srwang/pyAutoMR/examples/guess
/share/apps/scripts/g16 N2.gjf
------------------------------------------------------------
Successfully completed.
Resource usage summary:
CPU time : 5.81 sec.
Max Memory : 204 MB
Average Memory : 204.00 MB
Total Requested Memory : -
Delta Memory : -
Max Swap : -
Max Processes : 6
Max Threads : 10
Run time : 2 sec.
Turnaround time : 3 sec.
The output (if any) follows:
prog: /share/apps/scripts/g16
scratch directory: /scratch/scr/srwang/xc06n05/202109161722.152681
job starting at Thu Sep 16 17:22:57 CST 2021
Will use up to 4 processors.
copying checkpoint file: /share/home/srwang/pyAutoMR/examples/guess/N2.chk /scratch/scr/srwang/xc06n05/202109161722.152681/
clearing temporary files ...done.
Saving remaining files ...done.
job finished at Thu Sep 16 17:22:59 CST 2021
#INFO: **** input file is /share/home/srwang/pyAutoMR/examples/guess/N2-RKS-dz.py ****
from pyscf import gto, dft
from automr import guess, dump_mat
import numpy as np
#mf=guess.from_fch_simp("v2.fchk", xc='pbe0')
#mf2.verbose=9
#mf2.stability()
for r in np.arange(4.5, 4.55, 0.25):
mol = gto.Mole(atom='''N 0.0 0.0 0.0; N 0.0 0.0 %f'''%r, basis='ccpvdz', verbose=5, symmetry='D2h').build()
mf = dft.RKS(mol)
mf.xc = 'pbe0'
mf.kernel()
dump_mat.dump_mo(mol, mf.mo_coeff[:,:12])
print(mf.mo_energy[:12])
mf2 = guess.check_stab(mf, newton=True, res=True)
dump_mat.dump_mo(mol, mf2.mo_coeff[:,:12])
print(mf2.mo_energy[:12])
print('scan %.2f, %.6f' % (r, mf2.e_tot))
#INFO: ******************** input file end ********************
System: uname_result(system='Linux', node='xn01', release='3.10.0-1127.el7.x86_64', version='#1 SMP Tue Feb 18 16:39:12 EST 2020', machine='x86_64', processor='x86_64') Threads 32
Python 3.7.4 (default, Aug 13 2019, 20:35:49)
[GCC 7.3.0]
numpy 1.17.2 scipy 1.4.1
Date: Thu Sep 16 19:03:34 2021
PySCF version 1.7.6a1
PySCF path /share/home/srwang/pyscf/pyscf
GIT ORIG_HEAD 80f71dfe77ac5f9caae26788acf76446987635bd
GIT HEAD ref: refs/heads/master
GIT master branch 80f71dfe77ac5f9caae26788acf76446987635bd
[ENV] PYSCF_EXT_PATH /share/home/srwang/pyscf_ext/fciqmc:
[CONFIG] conf_file /share/home/srwang/.pyscf_conf.py
[INPUT] verbose = 5
[INPUT] max_memory = 4000
[INPUT] num. atoms = 2
[INPUT] num. electrons = 14
[INPUT] charge = 0
[INPUT] spin (= nelec alpha-beta = 2S) = 0
[INPUT] symmetry D2h subgroup None
[INPUT] Mole.unit = angstrom
[INPUT] 1 N 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
[INPUT] 2 N 0.000000000000 0.000000000000 4.500000000000 AA 0.000000000000 0.000000000000 8.503767560543 Bohr
[INPUT] ---------------- BASIS SET ----------------
[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
[INPUT] N
[INPUT] 0 0 [8 /2 ] 9046 0.0007 -0.000153
1357 0.005389 -0.001208
309.3 0.027406 -0.005992
87.73 0.103207 -0.024544
28.56 0.278723 -0.067459
10.21 0.44854 -0.158078
3.838 0.278238 -0.121831
0.7466 0.01544 0.549003
[INPUT] 0 0 [1 /1 ] 0.2248 1
[INPUT] 1 0 [3 /1 ] 13.55 0.039919
2.917 0.217169
0.7973 0.510319
[INPUT] 1 0 [1 /1 ] 0.2185 1
[INPUT] 2 0 [1 /1 ] 0.817 1
nuclear repulsion = 5.76215185224
point group symmetry = D2h
num. orbitals of irrep Ag = 7
num. orbitals of irrep B1g = 1
num. orbitals of irrep B2g = 3
num. orbitals of irrep B3g = 3
num. orbitals of irrep Au = 1
num. orbitals of irrep B1u = 7
num. orbitals of irrep B2u = 3
num. orbitals of irrep B3u = 3
number of shells = 10
number of NR pGTOs = 52
number of NR cGTOs = 28
basis = ccpvdz
ecp = {}
CPU time: 1.08
******** <class 'pyscf.dft.rks_symm.SymAdaptedRKS'> ********
method = SymAdaptedRKS-SymAdaptedRHF-RHF
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmpv56fymum
max_memory 4000 MB (current use 115 MB)
XC functionals = pbe0
small_rho_cutoff = 1e-07
radial grids:
Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids
becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033
pruning grids: <function nwchem_prune at 0x2b9ba0613830>
grids dens level: 3
symmetrized grids: D2h
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x2b9ba0613cb0>
Freeze 0 electrons in irreps []
14 free electrons in irreps Ag B1g B2g B3g Au B1u B2u B3u
Set gradient conv threshold to 3.16228e-05
atom N rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 266
302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266]
tot grids = 28092
Drop grids 3808
CPU time for setting up grids 0.30 sec, wall time 0.01 sec
nelec by numeric integration = 13.993459589991838
CPU time for vxc 0.58 sec, wall time 0.03 sec
E1 = -159.93546974697998 Ecoul = 58.71715577045521 Exc = -13.117468392315494
init E= -108.5736305166
cond(S) = 9.232156026658618
CPU time for initialize scf 1.20 sec, wall time 0.08 sec
HOMO (B3u) = -0.196344130379785 LUMO (B3g) = -0.196089191548006
irrep_nelec = [6, 0, 0, 0, 0, 4, 2, 2]
Ag nocc = 3 HOMO = -0.197769244905842 LUMO = 0.74145663768487
mo_energy = [-14.39094 -0.704385 -0.197769 0.741457 0.853039 1.774665 1.774702]
B1g nocc = 0
mo_energy = [1.774619]
B2g nocc = 0
mo_energy = [-0.196089 0.75269 1.774589]
B3g nocc = 0
mo_energy = [-0.196089 0.75269 1.774589]
Au nocc = 0
mo_energy = [1.774619]
B1u nocc = 2 HOMO = -0.704091843829712 LUMO = -0.194692423186604
mo_energy = [-14.39094 -0.704092 -0.194692 0.76212 0.856343 1.774665 1.774708]
B2u nocc = 1 HOMO = -0.196344130379785 LUMO = 0.751095915445321
WARN: B2u HOMO -0.196344130379785 > system LUMO -0.196089191548006
mo_energy = [-0.196344 0.751096 1.774587]
B3u nocc = 1 HOMO = -0.196344130379785 LUMO = 0.751095915445319
WARN: B3u HOMO -0.196344130379785 > system LUMO -0.196089191548006
mo_energy = [-0.196344 0.751096 1.774587]
nelec by numeric integration = 14.000045296648377
CPU time for vxc 0.70 sec, wall time 0.03 sec
E1 = -158.25492554472777 Ecoul = 56.72658420234128 Exc = -12.880086919270118
cycle= 1 E= -108.646276409417 delta_E= -0.0726 |g|= 0.197 |ddm|= 1.66
CPU time for cycle= 1 0.96 sec, wall time 0.04 sec
HOMO (B3u) = -0.295375753709396 LUMO (B3g) = -0.266254920388191
irrep_nelec = [6, 0, 0, 0, 0, 4, 2, 2]
Ag nocc = 3 HOMO = -0.29695273467071 LUMO = 0.671097993494976
mo_energy = [-14.638341 -0.795472 -0.296953 0.671098 0.788204 1.699633 1.69971 ]
B1g nocc = 0
mo_energy = [1.699664]
B2g nocc = 0
mo_energy = [-0.266255 0.682585 1.699943]
B3g nocc = 0
mo_energy = [-0.266255 0.682585 1.699943]
Au nocc = 0
mo_energy = [1.699918]
B1u nocc = 2 HOMO = -0.794295583680749 LUMO = -0.264459703344188
mo_energy = [-14.638334 -0.794296 -0.26446 0.692216 0.791938 1.699964 1.700091]
B2u nocc = 1 HOMO = -0.295375753709396 LUMO = 0.680879968381716
mo_energy = [-0.295376 0.68088 1.699548]
B3u nocc = 1 HOMO = -0.295375753709396 LUMO = 0.680879968381714
mo_energy = [-0.295376 0.68088 1.699548]
nelec by numeric integration = 14.000043839037962
CPU time for vxc 0.55 sec, wall time 0.02 sec
E1 = -159.35389971455845 Ecoul = 58.00126750679013 Exc = -13.062289929949397
cycle= 2 E= -108.652770285478 delta_E= -0.00649 |g|= 0.119 |ddm|= 0.324
CPU time for cycle= 2 0.77 sec, wall time 0.03 sec
HOMO (B2u) = -0.260525622920315 LUMO (B2g) = -0.231329199484769
irrep_nelec = [6, 0, 0, 0, 0, 4, 2, 2]
Ag nocc = 3 HOMO = -0.262247608985587 LUMO = 0.69924259455625
mo_energy = [-14.540794 -0.759312 -0.262248 0.699243 0.813659 1.73023 1.730314]
B1g nocc = 0
mo_energy = [1.730268]
B2g nocc = 0
mo_energy = [-0.231329 0.710605 1.73054 ]
B3g nocc = 0
mo_energy = [-0.231329 0.710605 1.73054 ]
Au nocc = 0
mo_energy = [1.73052]
B1u nocc = 2 HOMO = -0.758118260951118 LUMO = -0.229435761364133
mo_energy = [-14.540787 -0.758118 -0.229436 0.720186 0.817321 1.730566 1.730685]
B2u nocc = 1 HOMO = -0.260525622920315 LUMO = 0.70894342873718
mo_energy = [-0.260526 0.708943 1.730148]
B3u nocc = 1 HOMO = -0.260525622920316 LUMO = 0.70894342873718
mo_energy = [-0.260526 0.708943 1.730148]
nelec by numeric integration = 14.00004443917571
CPU time for vxc 0.55 sec, wall time 0.02 sec
E1 = -158.94014404943667 Ecoul = 57.513907630093364 Exc = -12.992627713821149
cycle= 3 E= -108.656712280924 delta_E= -0.00394 |g|= 0.000396 |ddm|= 0.123
CPU time for cycle= 3 0.75 sec, wall time 0.03 sec
HOMO (B3u) = -0.260505972677457 LUMO (B3g) = -0.231291983172079
irrep_nelec = [6, 0, 0, 0, 0, 4, 2, 2]
Ag nocc = 3 HOMO = -0.26222739442291 LUMO = 0.699327904885035
mo_energy = [-14.54076 -0.759344 -0.262227 0.699328 0.813688 1.73029 1.730377]
B1g nocc = 0
mo_energy = [1.730331]
B2g nocc = 0
mo_energy = [-0.231292 0.710674 1.730603]
B3g nocc = 0
mo_energy = [-0.231292 0.710674 1.730603]
Au nocc = 0
mo_energy = [1.730583]
B1u nocc = 2 HOMO = -0.758144220456637 LUMO = -0.229387731962765
mo_energy = [-14.540752 -0.758144 -0.229388 0.72026 0.817346 1.730629 1.730747]
B2u nocc = 1 HOMO = -0.260505972677458 LUMO = 0.709028349638698
mo_energy = [-0.260506 0.709028 1.730209]
B3u nocc = 1 HOMO = -0.260505972677457 LUMO = 0.7090283496387
mo_energy = [-0.260506 0.709028 1.730209]
nelec by numeric integration = 14.000044447318544
CPU time for vxc 0.55 sec, wall time 0.02 sec
E1 = -158.94011090483448 Ecoul = 57.51389905612943 Exc = -12.992652338825541
cycle= 4 E= -108.656712335291 delta_E= -5.44e-08 |g|= 2.8e-05 |ddm|= 0.000579
CPU time for cycle= 4 0.76 sec, wall time 0.03 sec
HOMO (B3u) = -0.260504500384726 LUMO (B2g) = -0.231291722577274
irrep_nelec = [6, 0, 0, 0, 0, 4, 2, 2]
Ag nocc = 3 HOMO = -0.262225727015309 LUMO = 0.699324223668719
mo_energy = [-14.540752 -0.759342 -0.262226 0.699324 0.813685 1.730288 1.730375]
B1g nocc = 0
mo_energy = [1.730329]
B2g nocc = 0
mo_energy = [-0.231292 0.71067 1.7306 ]
B3g nocc = 0
mo_energy = [-0.231292 0.71067 1.7306 ]
Au nocc = 0
mo_energy = [1.730581]
B1u nocc = 2 HOMO = -0.758142886530899 LUMO = -0.229387414057542
mo_energy = [-14.540745 -0.758143 -0.229387 0.720257 0.817344 1.730627 1.730745]
B2u nocc = 1 HOMO = -0.260504500384727 LUMO = 0.709024017213256
mo_energy = [-0.260505 0.709024 1.730206]
B3u nocc = 1 HOMO = -0.260504500384726 LUMO = 0.709024017213257
mo_energy = [-0.260505 0.709024 1.730206]
nelec by numeric integration = 14.000044446896812
CPU time for vxc 0.57 sec, wall time 0.02 sec
E1 = -158.940095062228 Ecoul = 57.51388089240163 Exc = -12.992650017903829
cycle= 5 E= -108.65671233549 delta_E= -2e-10 |g|= 5.13e-06 |ddm|= 2.16e-05
CPU time for cycle= 5 0.79 sec, wall time 0.03 sec
HOMO (B3u) = -0.26050426240163 LUMO (B3g) = -0.231291748237254
irrep_nelec = [6, 0, 0, 0, 0, 4, 2, 2]
Ag nocc = 3 HOMO = -0.262225459938825 LUMO = 0.699323088323395
mo_energy = [-14.54075 -0.759342 -0.262225 0.699323 0.813684 1.730287 1.730374]
B1g nocc = 0
mo_energy = [1.730329]
B2g nocc = 0
mo_energy = [-0.231292 0.71067 1.7306 ]
B3g nocc = 0
mo_energy = [-0.231292 0.71067 1.7306 ]
Au nocc = 0
mo_energy = [1.73058]
B1u nocc = 2 HOMO = -0.758142703185894 LUMO = -0.229387406071403
mo_energy = [-14.540743 -0.758143 -0.229387 0.720256 0.817343 1.730626 1.730744]
B2u nocc = 1 HOMO = -0.26050426240163 LUMO = 0.709022945960899
mo_energy = [-0.260504 0.709023 1.730206]
B3u nocc = 1 HOMO = -0.26050426240163 LUMO = 0.7090229459609
mo_energy = [-0.260504 0.709023 1.730206]
nelec by numeric integration = 14.000044446987694
CPU time for vxc 0.56 sec, wall time 0.02 sec
E1 = -158.9400913278446 Ecoul = 57.51387631936649 Exc = -12.992649179256777
Extra cycle E= -108.656712335495 delta_E= -4.69e-12 |g|= 2.13e-06 |ddm|= 4.43e-06
CPU time for scf_cycle 6.00 sec, wall time 0.26 sec
CPU time for SCF 6.01 sec, wall time 0.26 sec
converged SCF energy = -108.656712335495
#0 #1 #2 #3 #4 #5
0 N 1s 0.709 0.709
0 N 2s 0.366 0.366
0 N 3s 0.399 0.398
0 N 2py 0.458
0 N 2pz 0.455
0 N 3py 0.351
0 N 3pz 0.353
1 N 1s 0.709 -0.709
1 N 2s 0.366 -0.366
1 N 3s 0.399 -0.398
1 N 2py 0.458
1 N 2pz -0.455
1 N 3py 0.351
1 N 3pz -0.353
#6 #7 #8 #9 #10 #11
0 N 2px 0.458 0.458
0 N 2py 0.458 -0.691
0 N 2pz 0.460 -0.691
0 N 3px 0.351 0.350
0 N 3py 0.350 0.751
0 N 3pz 0.349 0.746
1 N 2px 0.458 -0.458
1 N 2py -0.458 -0.691
1 N 2pz 0.460 0.691
1 N 3px 0.351 -0.350
1 N 3py -0.350 0.751
1 N 3pz 0.349 -0.746
[-14.54075 -14.540743 -0.759342 -0.758143 -0.262225 -0.260504 -0.260504 -0.231292 -0.231292 -0.229387 0.699323 0.709023]
**** checking RHF/RKS internal stability ...
nelec by numeric integration = 14.000044446987694
CPU time for vxc 0.55 sec, wall time 0.02 sec
tol 0.0001 toloose 0.01
max_cycle 50 max_space 12 max_memory 2000 incore True
davidson 0 1 |r|= 4.06 e= [5.132784] max|de|= 5.13 lindep= 0.849
davidson 1 2 |r|= 2.49 e= [4.582927] max|de|= -0.55 lindep= 0.533
davidson 2 3 |r|= 3.68 e= [4.4284] max|de|= -0.155 lindep= 0.553
davidson 3 4 |r|= 0.747 e= [4.057831] max|de|= -0.371 lindep= 0.348
davidson 4 5 |r|= 3.16 e= [3.545579] max|de|= -0.512 lindep= 0.348
Large |r| detected, restore to previous x0
davidson 5 1 |r|= 0.747 e= [4.057831] max|de|= 0.512 lindep= 0.958
davidson 6 2 |r|= 0.945 e= [4.051248] max|de|= -0.00658 lindep= 0.858
davidson 7 3 |r|= 3.54 e= [3.96928] max|de|= -0.082 lindep= 0.858
Large |r| detected, restore to previous x0
davidson 8 1 |r|= 0.945 e= [4.051248] max|de|= 0.082 lindep= 0.935
davidson 9 2 |r|= 1.09 e= [4.044981] max|de|= -0.00627 lindep= 0.892
davidson 10 3 |r|= 2.83 e= [4.01099] max|de|= -0.034 lindep= 0.51
davidson 11 4 |r|= 1.48 e= [3.458594] max|de|= -0.552 lindep= 0.0666
davidson 12 5 |r|= 2.86 e= [3.364176] max|de|= -0.0944 lindep= 0.0679
davidson 13 6 |r|= 3.26 e= [3.311881] max|de|= -0.0523 lindep= 0.0357
davidson 14 7 |r|= 2.93 e= [3.035567] max|de|= -0.276 lindep= 0.0406
davidson 15 8 |r|= 4.15 e= [2.873648] max|de|= -0.162 lindep= 0.031
davidson 16 9 |r|= 0.784 e= [2.411953] max|de|= -0.462 lindep= 0.244
davidson 17 10 |r|= 0.0237 e= [2.36858] max|de|= -0.0434 lindep= 0.949
root 0 converged |r|= 0.00099 e= 2.368497880315465 max|de|= -8.24e-05
converged 18 11 |r|= 0.00099 e= [2.368498] max|de|= -8.24e-05
RHF/RKS wavefunction is stable in the internal stability analysis
#0 #1 #2 #3 #4 #5
0 N 1s 0.709 0.709
0 N 2s 0.366 0.366
0 N 3s 0.399 0.398
0 N 2py 0.458
0 N 2pz 0.455
0 N 3py 0.351
0 N 3pz 0.353
1 N 1s 0.709 -0.709
1 N 2s 0.366 -0.366
1 N 3s 0.399 -0.398
1 N 2py 0.458
1 N 2pz -0.455
1 N 3py 0.351
1 N 3pz -0.353
#6 #7 #8 #9 #10 #11
0 N 2px 0.458 0.458
0 N 2py 0.458 -0.691
0 N 2pz 0.460 -0.691
0 N 3px 0.351 0.350
0 N 3py 0.350 0.751
0 N 3pz 0.349 0.746
1 N 2px 0.458 -0.458
1 N 2py -0.458 -0.691
1 N 2pz 0.460 0.691
1 N 3px 0.351 -0.350
1 N 3py -0.350 0.751
1 N 3pz 0.349 -0.746
[-14.54075 -14.540743 -0.759342 -0.758143 -0.262225 -0.260504 -0.260504 -0.231292 -0.231292 -0.229387 0.699323 0.709023]
scan 4.50, -108.656712
from pyscf import gto, dft, mcscf
from automr import guess, dump_mat, cidump
import numpy as np
#mf=guess.from_fch_simp("v2.fchk", xc='pbe0')
#mf2.verbose=9
#mf2.stability()
for r in np.arange(4.5, 4.55, 0.25):
mol = gto.Mole(atom='''N 0.0 0.0 0.0; N 0.0 0.0 %f'''%r, basis='ccpvdz', verbose=5 #, symmetry='D2h'
).build()
mf = dft.RKS(mol)
mf.xc = 'pbe0'
mf.kernel()
dump_mat.dump_mo(mol, mf.mo_coeff[:,:12])
print(mf.mo_energy[:12])
#mf2 = guess.check_stab(mf, newton=True, res=True)
#dump_mat.dump_mo(mol, mf2.mo_coeff[:,:12])
#print(mf2.mo_energy[:12])
#print('scan %.2f, %.6f' % (r, mf2.e_tot))
mc = mcscf.CASSCF(mf, 6, 6)
mc = mc.state_average_([0.25, 0.25, 0.25, 0.25])
mc.fix_spin_(ss=0)
mc.kernel()
dump_mat.dump_mo(mol, mc.mo_coeff[:,:12])
cidump.dump(mc)
from pyscf import gto, dft
from automr import guess, dump_mat
import numpy as np
#mf=guess.from_fch_simp("v2.fchk", xc='pbe0')
#mf2.verbose=9
#mf2.stability()
for r in np.arange(3.0, 9.0, 0.25):
mol = gto.Mole(atom='''N 0.0 0.0 0.0; N 0.0 0.0 %f'''%r, basis='def2-svp', verbose=5).build()
mf = dft.RKS(mol)
mf.xc = 'pbe0'
mf.kernel()
dump_mat.dump_mo(mol, mf.mo_coeff[:,:12])
print(mf.mo_energy[:12])
mf2 = guess.check_stab(mf, newton=True, res=True)
dump_mat.dump_mo(mol, mf2.mo_coeff[:,:12])
print(mf2.mo_energy[:12])
print('scan %.2f, %.6f' % (r, mf2.e_tot))
%nproc=4
%mem=4gb
%chk=N2.chk
# rpbe1pbe def2tzvp stable=(opt,rrhf)
title
0 1
N 0.0 0.0 0.0
N 0.0 0.0 9.0
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