Commit 0b214586 authored by hebrewsnabla's avatar hebrewsnabla
Browse files

update check_stab

parent 26ef33bf
This diff is collapsed.
......@@ -10,7 +10,7 @@ xyz = '''
O 0.0 1.15 0.0
O 0.0 -1.15 0.0
'''
mf = guess.mix(xyz, 'def2-tzvp', charge=2)
mf = guess.mix(xyz, 'def2-tzvp', charge=2, conv='tight')
# stability check of UHF will be performed
#mf2 = util.SUHF(mf)
......
......@@ -16,6 +16,6 @@ mf = dft.UKS(mol)
mf.get_hcore = get_hcore
mf.xc = 'b3lypg'
mf.kernel()
guess.check_stab(mf)
mf = guess.check_stab(mf)
......@@ -10,7 +10,7 @@ xyz = 'N 0.0 0.0 0.0; N 0.0 0.0 1.9' #sys.argv[1]
bas = 'cc-pvdz'
mf = guess.from_frag(xyz, bas, [[0],[1]], [0,0], [3,-3], cycle=50)
guess.check_stab(mf)
mf = guess.check_stab(mf)
mf2 = autocas.cas(mf)
cidump.dump(mf2)
......@@ -22,7 +22,7 @@ System: uname_result(system='Linux', node='xn01', release='3.10.0-1127.el7.x86_6
Python 3.7.4 (default, Aug 13 2019, 20:35:49)
[GCC 7.3.0]
numpy 1.17.2 scipy 1.4.1
Date: Mon Jun 28 21:18:10 2021
Date: Sun Jul 4 21:26:50 2021
PySCF version 1.7.6a1
PySCF path /share/home/srwang/pyscf/pyscf
GIT HEAD ref: refs/heads/master
......@@ -45,7 +45,7 @@ number of NR pGTOs = 52
number of NR cGTOs = 28
basis = cc-pvdz
ecp = {}
CPU time: 0.44
CPU time: 1.08
**** generating fragment guess ****
fragments: [('N', [0.0, 0.0, 0.0])] [('N', [0.0, 0.0, 1.9])]
converged SCF energy = -54.3911145621998 <S^2> = 3.7540306 2S+1 = 4.0020148
......@@ -68,82 +68,85 @@ 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/tmptkhnrxt2
max_memory 4000 MB (current use 95 MB)
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/tmplgxc6xk3
max_memory 4000 MB (current use 118 MB)
number electrons alpha = 7 beta = 7
Set gradient conv threshold to 3.16228e-05
init E= -108.900143275272
alpha nocc = 7 HOMO = -0.476464499402218 LUMO = 0.166732176142524
beta nocc = 7 HOMO = -0.476464499402213 LUMO = 0.166732176142524
alpha nocc = 7 HOMO = -0.47646449940222 LUMO = 0.166732176142528
beta nocc = 7 HOMO = -0.476464499402211 LUMO = 0.166732176142526
cycle= 1 E= -108.762288631731 delta_E= 0.138 |g|= 0.0527 |ddm|= 0.373
alpha nocc = 7 HOMO = -0.530330642057187 LUMO = 0.162348570448284
beta nocc = 7 HOMO = -0.530330642057184 LUMO = 0.162348570448286
alpha nocc = 7 HOMO = -0.530330642057187 LUMO = 0.162348570448281
beta nocc = 7 HOMO = -0.530330642057185 LUMO = 0.162348570448283
cycle= 2 E= -108.765642733546 delta_E= -0.00335 |g|= 0.0253 |ddm|= 0.0587
alpha nocc = 7 HOMO = -0.52904967191286 LUMO = 0.159261512802591
beta nocc = 7 HOMO = -0.529049671912859 LUMO = 0.159261512802594
alpha nocc = 7 HOMO = -0.529049671912856 LUMO = 0.159261512802593
beta nocc = 7 HOMO = -0.52904967191286 LUMO = 0.159261512802599
cycle= 3 E= -108.767085606679 delta_E= -0.00144 |g|= 0.0126 |ddm|= 0.0548
alpha nocc = 7 HOMO = -0.528710372834677 LUMO = 0.156378931797926
beta nocc = 7 HOMO = -0.528710372834678 LUMO = 0.156378931797935
alpha nocc = 7 HOMO = -0.52871037283468 LUMO = 0.156378931797927
beta nocc = 7 HOMO = -0.528710372834678 LUMO = 0.156378931797927
cycle= 4 E= -108.767469881852 delta_E= -0.000384 |g|= 0.00324 |ddm|= 0.0393
alpha nocc = 7 HOMO = -0.527321353128726 LUMO = 0.156905650680729
beta nocc = 7 HOMO = -0.527321353128723 LUMO = 0.156905650680726
alpha nocc = 7 HOMO = -0.52732135312872 LUMO = 0.156905650680728
beta nocc = 7 HOMO = -0.527321353128721 LUMO = 0.156905650680736
cycle= 5 E= -108.767488344339 delta_E= -1.85e-05 |g|= 0.000626 |ddm|= 0.0078
alpha nocc = 7 HOMO = -0.527670443529372 LUMO = 0.156831110667578
beta nocc = 7 HOMO = -0.527670443529376 LUMO = 0.156831110667583
alpha nocc = 7 HOMO = -0.527670443529384 LUMO = 0.15683111066757
beta nocc = 7 HOMO = -0.527670443529386 LUMO = 0.156831110667574
cycle= 6 E= -108.767488867958 delta_E= -5.24e-07 |g|= 0.000143 |ddm|= 0.00108
alpha nocc = 7 HOMO = -0.527603375860147 LUMO = 0.156896336092539
beta nocc = 7 HOMO = -0.527603375860145 LUMO = 0.156896336092542
alpha nocc = 7 HOMO = -0.527603375860143 LUMO = 0.156896336092545
beta nocc = 7 HOMO = -0.527603375860141 LUMO = 0.156896336092546
cycle= 7 E= -108.767488893983 delta_E= -2.6e-08 |g|= 4.93e-05 |ddm|= 0.000239
alpha nocc = 7 HOMO = -0.527650705153183 LUMO = 0.156872500788264
beta nocc = 7 HOMO = -0.527650705153183 LUMO = 0.156872500788265
alpha nocc = 7 HOMO = -0.52765070515318 LUMO = 0.156872500788263
beta nocc = 7 HOMO = -0.527650705153182 LUMO = 0.156872500788271
cycle= 8 E= -108.767488898007 delta_E= -4.02e-09 |g|= 1.06e-05 |ddm|= 9.2e-05
alpha nocc = 7 HOMO = -0.527658756971648 LUMO = 0.156874706934984
beta nocc = 7 HOMO = -0.52765875697165 LUMO = 0.156874706934989
alpha nocc = 7 HOMO = -0.527658756971658 LUMO = 0.156874706934985
beta nocc = 7 HOMO = -0.527658756971654 LUMO = 0.156874706934988
cycle= 9 E= -108.76748889822 delta_E= -2.13e-10 |g|= 1.78e-06 |ddm|= 2.85e-05
alpha nocc = 7 HOMO = -0.527658437248201 LUMO = 0.156874663133344
beta nocc = 7 HOMO = -0.5276584372482 LUMO = 0.156874663133347
Extra cycle E= -108.767488898223 delta_E= -2.46e-12 |g|= 6.81e-07 |ddm|= 2.47e-06
alpha nocc = 7 HOMO = -0.527658437248201 LUMO = 0.156874663133346
beta nocc = 7 HOMO = -0.527658437248201 LUMO = 0.156874663133352
Extra cycle E= -108.767488898223 delta_E= -2.44e-12 |g|= 6.81e-07 |ddm|= 2.47e-06
converged SCF energy = -108.767488898223 <S^2> = 2.6423741 2S+1 = 3.4013963
time for guess: 0.180
time for guess: 0.232
**** checking UHF/UKS internal stability ...
tol 0.0001 toloose 0.01
max_cycle 50 max_space 12 max_memory 2000 incore True
davidson 0 1 |r|= 2.37 e= [2.267249] max|de|= 2.27 lindep= 0.686
davidson 1 2 |r|= 1.24 e= [1.362578] max|de|= -0.905 lindep= 0.917
davidson 2 3 |r|= 0.36 e= [0.74681] max|de|= -0.616 lindep= 0.997
davidson 3 4 |r|= 0.315 e= [0.598133] max|de|= -0.149 lindep= 0.934
davidson 4 5 |r|= 0.114 e= [0.540249] max|de|= -0.0579 lindep= 0.964
davidson 5 6 |r|= 0.0321 e= [0.535936] max|de|= -0.00431 lindep= 0.979
davidson 6 7 |r|= 0.0206 e= [0.535222] max|de|= -0.000714 lindep= 0.943
davidson 7 8 |r|= 0.0106 e= [0.534939] max|de|= -0.000283 lindep= 0.962
davidson 8 9 |r|= 0.0294 e= [0.5347] max|de|= -0.00024 lindep= 0.927
davidson 9 10 |r|= 0.0226 e= [0.534032] max|de|= -0.000668 lindep= 0.977
davidson 10 11 |r|= 0.0194 e= [0.533686] max|de|= -0.000346 lindep= 0.898
davidson 11 12 |r|= 0.0123 e= [0.533535] max|de|= -0.000151 lindep= 0.895
davidson 12 1 |r|= 0.0123 e= [0.533535] max|de|= 4.44e-16 lindep= 1
davidson 13 2 |r|= 0.0103 e= [0.533482] max|de|= -5.23e-05 lindep= 0.883
root 0 converged |r|= 0.00643 e= 0.5334287785731947 max|de|= -5.36e-05
converged 14 3 |r|= 0.00643 e= [0.533429] max|de|= -5.36e-05
davidson 0 1 |r|= 2.36 e= [2.260759] max|de|= 2.26 lindep= 0.687
davidson 1 2 |r|= 1.21 e= [1.33899] max|de|= -0.922 lindep= 0.869
davidson 2 3 |r|= 0.349 e= [0.74339] max|de|= -0.596 lindep= 0.993
davidson 3 4 |r|= 0.307 e= [0.60085] max|de|= -0.143 lindep= 0.956
davidson 4 5 |r|= 0.128 e= [0.54915] max|de|= -0.0517 lindep= 0.99
davidson 5 6 |r|= 0.0497 e= [0.54198] max|de|= -0.00717 lindep= 0.947
davidson 6 7 |r|= 0.0323 e= [0.540371] max|de|= -0.00161 lindep= 0.912
davidson 7 8 |r|= 0.0251 e= [0.539389] max|de|= -0.000982 lindep= 0.947
davidson 8 9 |r|= 0.0466 e= [0.538215] max|de|= -0.00117 lindep= 0.946
davidson 9 10 |r|= 0.0304 e= [0.536704] max|de|= -0.00151 lindep= 0.948
davidson 10 11 |r|= 0.032 e= [0.535809] max|de|= -0.000896 lindep= 0.941
davidson 11 12 |r|= 0.0458 e= [0.534898] max|de|= -0.000911 lindep= 0.858
davidson 12 1 |r|= 0.0458 e= [0.534898] max|de|= -2.22e-16 lindep= 0.998
davidson 13 2 |r|= 0.0262 e= [0.534441] max|de|= -0.000457 lindep= 0.808
davidson 14 3 |r|= 0.0157 e= [0.534147] max|de|= -0.000294 lindep= 0.95
davidson 15 4 |r|= 0.0157 e= [0.53393] max|de|= -0.000217 lindep= 0.91
davidson 16 5 |r|= 0.0119 e= [0.533788] max|de|= -0.000142 lindep= 0.924
root 0 converged |r|= 0.00845 e= 0.5337111863526393 max|de|= -7.68e-05
converged 17 6 |r|= 0.00845 e= [0.533711] max|de|= -7.68e-05
UHF/UKS wavefunction is stable in the internal stability analysis
UNO ON: [ 2. 2. 1.999103 1.997838 1.550306 1.174501 1.174501 0.825499 0.825499 0.449694 0.002162 0.000897 0. 0. 0.
0. 0. 0. 0. 0. -0. -0. -0. -0. -0. -0. -0. -0. ]
0. 0. 0. 0. 0. 0. -0. -0. -0. -0. -0. -0. -0. ]
nacto, nacta, nactb: 6 3 3
Converting <class 'pyscf.scf.uhf.UHF'> to RHF
UNO in active space
#0 #1 #2 #3 #4 #5
0 N 3s 0.184
0 N 2px 0.154 -0.432 -0.487 -0.139
0 N 2py 0.432 0.154 -0.139 0.487
0 N 2px 0.458 0.505
0 N 2py -0.458 -0.505
0 N 2pz -0.442 0.565
0 N 3px 0.106 -0.295 -0.323
0 N 3py 0.295 0.106 0.323
0 N 3px 0.313 0.334
0 N 3py -0.313 -0.334
0 N 3pz -0.295 0.390
1 N 3s -0.184
1 N 2px 0.154 -0.432 0.487 0.139
1 N 2py 0.432 0.154 0.139 -0.487
1 N 2px 0.458 -0.505
1 N 2py -0.458 0.505
1 N 2pz 0.442 0.565
1 N 3px 0.106 -0.295 0.323
1 N 3py 0.295 0.106 -0.323
1 N 3px 0.313 -0.334
1 N 3py -0.313 0.334
1 N 3pz 0.295 0.390
******** <class 'pyscf.mcscf.mc1step.CASSCF'> ********
......@@ -169,8 +172,8 @@ natorb = True
canonicalization = True
sorting_mo_energy = False
ao2mo_level = 2
chkfile = /share/home/srwang/pyAutoMR/examples/tmptkhnrxt2
max_memory 1000 MB (current use 97 MB)
chkfile = /share/home/srwang/pyAutoMR/examples/tmplgxc6xk3
max_memory 1000 MB (current use 119 MB)
internal_rotation = False
******** <class 'pyscf.fci.direct_spin1.FCISolver'> ********
max. cycles = 100
......@@ -185,125 +188,129 @@ pspace_size = 400
spin = 0
CASCI E = -108.799475961089 S^2 = 0.0000000
Set conv_tol_grad to 0.000316228
macro iter 1 (12 JK 4 micro), CASSCF E = -108.80082450819 dE = -0.0013485471 S^2 = 0.0000000
|grad[o]|=0.0392 |grad[c]|= 0.0016609806671384786 |ddm|=0.0463
macro iter 2 (6 JK 2 micro), CASSCF E = -108.800824782724 dE = -2.745342e-07 S^2 = 0.0000000
|grad[o]|=0.000655 |grad[c]|= 1.7902445130129156e-05 |ddm|=0.000253
macro iter 3 (3 JK 1 micro), CASSCF E = -108.800824783023 dE = -2.9899638e-10 S^2 = 0.0000000
|grad[o]|=2.93e-05 |grad[c]|= 6.983843124417784e-06 |ddm|=1.73e-05
1-step CASSCF converged in 3 macro (21 JK 7 micro) steps
macro iter 1 (12 JK 4 micro), CASSCF E = -108.800824500873 dE = -0.0013485398 S^2 = 0.0000001
|grad[o]|=0.0392 |grad[c]|= 0.0016639979777087854 |ddm|=0.0463
macro iter 2 (6 JK 2 micro), CASSCF E = -108.800824782637 dE = -2.8176403e-07 S^2 = 0.0000000
|grad[o]|=0.000664 |grad[c]|= 1.952430924247553e-05 |ddm|=0.000258
macro iter 3 (1 JK 1 micro), CASSCF E = -108.800824782819 dE = -1.8212631e-10 S^2 = 0.0000000
|grad[o]|=2.59e-05 |grad[c]|= 8.120035030199519e-06 |ddm|=1.85e-05
1-step CASSCF converged in 3 macro (19 JK 7 micro) steps
CASSCF canonicalization
Natural occ [1.733008 1.391516 1.391515 0.608478 0.608478 0.267005]
Natural occ [1.733014 1.391519 1.391518 0.608475 0.608475 0.266999]
Natural orbital (expansion on AOs) in CAS space
#1 #2 #3 #4 #5
0 N 1s -0.00069 0.00000 -0.00000 0.00000 -0.00000
0 N 2s -0.00511 0.00000 0.00000 0.00000 -0.00000
0 N 3s 0.05372 0.00000 -0.00000 -0.00000 0.00000
0 N 2px 0.00000 -0.45109 -0.00541 -0.00616 -0.51450
0 N 2py 0.00000 -0.00541 0.45109 0.51450 -0.00616
0 N 2pz -0.43997 -0.00000 0.00000 0.00000 -0.00000
0 N 3px 0.00000 -0.32055 -0.00384 -0.00389 -0.32548
0 N 3py 0.00000 -0.00384 0.32055 0.32548 -0.00389
0 N 3pz -0.29468 -0.00000 0.00000 -0.00000 0.00000
0 N 3dxy 0.00000 0.00000 -0.00000 0.00000 0.00000
0 N 3dyz -0.00000 -0.00014 0.01193 0.00571 -0.00007
0 N 1s -0.00068 0.00000 0.00000 -0.00000 -0.00000
0 N 2s -0.00511 0.00000 0.00000 -0.00000 -0.00000
0 N 3s 0.05371 0.00000 -0.00000 0.00000 -0.00000
0 N 2px 0.00000 0.39622 -0.21569 -0.23985 0.45521
0 N 2py 0.00000 -0.21569 -0.39622 -0.45521 -0.23985
0 N 2pz -0.43997 0.00000 0.00000 0.00000 0.00000
0 N 3px 0.00000 0.28155 -0.15327 -0.15173 0.28797
0 N 3py 0.00000 -0.15327 -0.28155 -0.28798 -0.15173
0 N 3pz -0.29468 -0.00000 -0.00000 -0.00000 -0.00000
0 N 3dxy 0.00000 0.00000 0.00000 0.00000 -0.00000
0 N 3dyz 0.00000 -0.00571 -0.01048 -0.00506 -0.00266
0 N 3dz^2 -0.02028 -0.00000 -0.00000 -0.00000 0.00000
0 N 3dxz -0.00000 -0.01193 -0.00014 -0.00007 -0.00571
0 N 3dx2-y2 0.00000 -0.00000 -0.00000 0.00000 0.00000
1 N 1s -0.00069 0.00000 -0.00000 -0.00000 0.00000
1 N 2s -0.00511 -0.00000 -0.00000 -0.00000 0.00000
1 N 3s 0.05372 -0.00000 0.00000 0.00000 -0.00000
1 N 2px 0.00000 -0.45109 -0.00541 0.00616 0.51450
1 N 2py 0.00000 -0.00541 0.45109 -0.51450 0.00616
1 N 2pz 0.43997 0.00000 -0.00000 0.00000 -0.00000
1 N 3px 0.00000 -0.32055 -0.00384 0.00389 0.32548
1 N 3py 0.00000 -0.00384 0.32055 -0.32548 0.00389
1 N 3pz 0.29468 0.00000 -0.00000 -0.00000 0.00000
1 N 3dxy -0.00000 -0.00000 0.00000 -0.00000 0.00000
1 N 3dyz -0.00000 0.00014 -0.01193 0.00571 -0.00007
0 N 3dxz 0.00000 0.01048 -0.00571 -0.00266 0.00506
0 N 3dx2-y2 -0.00000 -0.00000 0.00000 0.00000 0.00000
1 N 1s -0.00068 0.00000 -0.00000 -0.00000 0.00000
1 N 2s -0.00512 0.00000 -0.00000 -0.00000 0.00000
1 N 3s 0.05371 0.00000 0.00000 0.00000 0.00000
1 N 2px 0.00000 0.39622 -0.21569 0.23985 -0.45521
1 N 2py -0.00000 -0.21569 -0.39622 0.45521 0.23985
1 N 2pz 0.43997 0.00000 0.00000 -0.00000 0.00000
1 N 3px -0.00000 0.28155 -0.15327 0.15173 -0.28797
1 N 3py -0.00000 -0.15327 -0.28155 0.28798 0.15173
1 N 3pz 0.29468 -0.00000 -0.00000 0.00000 -0.00000
1 N 3dxy 0.00000 -0.00000 0.00000 0.00000 -0.00000
1 N 3dyz 0.00000 0.00571 0.01048 -0.00506 -0.00266
1 N 3dz^2 -0.02028 -0.00000 0.00000 0.00000 -0.00000
1 N 3dxz 0.00000 0.01193 0.00014 -0.00007 -0.00571
1 N 3dx2-y2 0.00000 -0.00000 -0.00000 0.00000 0.00000
1 N 3dxz 0.00000 -0.01048 0.00571 -0.00266 0.00506
1 N 3dx2-y2 0.00000 0.00000 0.00000 -0.00000 -0.00000
#6
0 N 1s 0.00449
0 N 2s 0.09823
0 N 3s 0.17697
0 N 1s 0.00450
0 N 2s 0.09824
0 N 3s 0.17696
0 N 2px -0.00000
0 N 2py -0.00000
0 N 2pz 0.57925
0 N 3px -0.00000
0 N 3px 0.00000
0 N 3py 0.00000
0 N 3pz 0.35815
0 N 3dxy -0.00000
0 N 3dyz 0.00000
0 N 3dxy 0.00000
0 N 3dyz -0.00000
0 N 3dz^2 0.00398
0 N 3dxz 0.00000
0 N 3dx2-y2 0.00000
1 N 1s -0.00449
1 N 2s -0.09823
1 N 3s -0.17697
1 N 1s -0.00450
1 N 2s -0.09824
1 N 3s -0.17696
1 N 2px 0.00000
1 N 2py 0.00000
1 N 2py -0.00000
1 N 2pz 0.57925
1 N 3px 0.00000
1 N 3py 0.00000
1 N 3px -0.00000
1 N 3py -0.00000
1 N 3pz 0.35815
1 N 3dxy 0.00000
1 N 3dyz -0.00000
1 N 3dz^2 -0.00398
1 N 3dxz -0.00000
1 N 3dxz 0.00000
1 N 3dx2-y2 -0.00000
<CAS-nat-orb|mo-hf> 5 5 0.99930106
<CAS-nat-orb|mo-hf> 6 7 0.93741879
<CAS-nat-orb|mo-hf> 7 6 0.93741877
<CAS-nat-orb|mo-hf> 8 9 0.96479773
<CAS-nat-orb|mo-hf> 9 8 0.96479773
<CAS-nat-orb|mo-hf> 10 10 0.99954899
CASSCF energy = -108.800824783023
CASCI E = -108.800824783023 E(CI) = -9.66805646781476 S^2 = 0.0000000
<CAS-nat-orb|mo-hf> 5 5 0.99930048
<CAS-nat-orb|mo-hf> 6 6 0.89904547
<CAS-nat-orb|mo-hf> 6 7 0.43772472
<CAS-nat-orb|mo-hf> 7 6 -0.43772473
<CAS-nat-orb|mo-hf> 7 7 0.89904547
<CAS-nat-orb|mo-hf> 8 8 0.83599165
<CAS-nat-orb|mo-hf> 8 9 -0.54861913
<CAS-nat-orb|mo-hf> 9 8 0.54861913
<CAS-nat-orb|mo-hf> 9 9 0.83599163
<CAS-nat-orb|mo-hf> 10 10 0.99954895
CASSCF energy = -108.800824782819
CASCI E = -108.800824782819 E(CI) = -9.66807552984044 S^2 = 0.0000000
Natrual Orbs
#0 #1 #2 #3 #4 #5
0 N 3s 0.184
0 N 2px 0.154 -0.432 -0.487 -0.139
0 N 2py 0.432 0.154 -0.139 0.487
0 N 2px 0.458 0.505
0 N 2py -0.458 -0.505
0 N 2pz -0.442 0.565
0 N 3px 0.106 -0.295 -0.323
0 N 3py 0.295 0.106 0.323
0 N 3px 0.313 0.334
0 N 3py -0.313 -0.334
0 N 3pz -0.295 0.390
1 N 3s -0.184
1 N 2px 0.154 -0.432 0.487 0.139
1 N 2py 0.432 0.154 0.139 -0.487
1 N 2px 0.458 -0.505
1 N 2py -0.458 0.505
1 N 2pz 0.442 0.565
1 N 3px 0.106 -0.295 0.323
1 N 3py 0.295 0.106 -0.323
1 N 3px 0.313 -0.334
1 N 3py -0.313 0.334
1 N 3pz 0.295 0.390
***** CI components ******
c**2 Gaussian-type vector
0.406420 111000
0.117313 110100
0.117313 101010
0.047997 100110
0.040420 1abba0
0.040420 1baab0
0.406424 111000
0.117272 110100
0.117272 101010
0.047998 100110
0.040393 1abba0
0.040393 1baab0
0.025726 011001
0.016042 1baba0
0.016042 1abab0
0.014109 010101
0.014109 001011
0.016028 1baba0
0.016028 1abab0
0.014104 001011
0.014104 010101
0.011759 000111
0.010350 ba10ab
0.010350 ab10ba
0.010350 b1aa0b
0.010350 a1bb0a
0.010347 ab10ba
0.010347 ba10ab
0.010347 a1bb0a
0.010347 b1aa0b
c**2 ORCA-type vector
0.406420 222000
0.117313 220200
0.117313 202020
0.112923 211110
0.047997 200220
0.406424 222000
0.117272 220200
0.117272 202020
0.112842 211110
0.047998 200220
0.025726 022002
0.020700 112011
0.020700 121101
0.014109 020202
0.014109 002022
0.020695 112011
0.020695 121101
0.014104 002022
0.014104 020202
0.011759 000222
......@@ -9,7 +9,7 @@ xyz = 'N 0.0 0.0 0.0; N 0.0 0.0 1.9' #sys.argv[1]
bas = 'cc-pvdz'
mf = guess.from_frag(xyz, bas, [[0],[1]], [0,0], [3,-3], cycle=50)
guess.check_stab(mf)
mf = guess.check_stab(mf)
mf2 = autocas.cas(mf)
cidump.dump(mf2)
......
......@@ -5,7 +5,7 @@ try:
import gaussian
except:
print('fch2py not found. Interface with fch is disabled. Install MOKIT if you need that.')
import stability
from pyphf import stability
import time
import copy
......@@ -43,8 +43,8 @@ def from_fch_simp(fch, cycle=2):
nif = mf.mo_coeff[0].shape[1]
S = mol.intor_symmetric('int1e_ovlp')
Sdiag = S.diagonal()
alpha_coeff = fch2py(fch, nbf, nif, Sdiag, 'a')
beta_coeff = fch2py(fch, nbf, nif, Sdiag, 'b')
alpha_coeff = fch2py(fch, nbf, nif, 'a')
beta_coeff = fch2py(fch, nbf, nif, 'b')
mf.mo_coeff = (alpha_coeff, beta_coeff)
# read done
dm = mf.make_rdm1()
......@@ -74,8 +74,8 @@ def from_fchk(xyz, bas, fch, cycle=2):
nif = mf.mo_coeff[0].shape[1]
S = mol.intor_symmetric('int1e_ovlp')
Sdiag = S.diagonal()
alpha_coeff = fch2py(fch, nbf, nif, Sdiag, 'a')
beta_coeff = fch2py(fch, nbf, nif, Sdiag, 'b')
alpha_coeff = fch2py(fch, nbf, nif, 'a')
beta_coeff = fch2py(fch, nbf, nif, 'b')
mf.mo_coeff = (alpha_coeff, beta_coeff)
# read done
......@@ -122,7 +122,7 @@ def mix(xyz, bas, charge=0, conv='loose', cycle=5, skipstb=False):
print('Warning: S too small, symmetry breaking may be failed')
if conv == 'tight' and not skipstb:
check_stab(mf_mix)
mf_mix = check_stab(mf_mix)
t2 = time.time()
print('time for guess: %.3f' % (t2-t1))
......@@ -144,7 +144,8 @@ def check_stab(mf_mix):
cyc += 1
if not stable:
raise RuntimeError('Stablility Opt failed after %d attempts.' % cyc)
mf_mix.mo_coeff = mo
return mf_mix
def from_frag(xyz, bas, frags, chgs, spins, cycle=2, xc=None, verbose=4):
mol = gto.Mole()
......
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