mirror of https://github.com/QMCPACK/qmcpack.git
238 lines
9.9 KiB
Plaintext
238 lines
9.9 KiB
Plaintext
#INFO: **** input file is /home/shiv/Documents/qmcpack/tests/converter/test_LiH_MSD_pyscf/LiH.py ****
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#! /usr/bin/env python3
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# Note import path which is different to molecule code
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#from pyscf.pbc import gto, scf, df, dft
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from pyscf import gto, scf, df, dft, mcscf
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import numpy
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cell = gto.M(
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atom ='''Li 0.0 0.0 0.0
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H 0.0 0.0 3.0139239778''',
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basis ='cc-pvdz',
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unit="bohr",
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spin=0,
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verbose = 5,
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cart=False,
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)
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mf = scf.RHF(cell).run()
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mycas = mcscf.CASCI(mf, 4, 2).run()
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title='LiH'
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(cell,mycas,title)
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#INFO: ******************** input file end ********************
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System: uname_result(system='Linux', node='positron', release='6.6.10-arch1-1', version='#1 SMP PREEMPT_DYNAMIC Fri, 05 Jan 2024 16:20:41 +0000', machine='x86_64') Threads 24
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Python 3.11.6 (main, Nov 14 2023, 09:36:21) [GCC 13.2.1 20230801]
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numpy 1.26.3 scipy 1.11.4
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Date: Mon Jan 15 20:09:10 2024
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PySCF version 2.3.0
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PySCF path /home/shiv/Documents/pyscf
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GIT ORIG_HEAD 4c0998dcf22d0079b5906191e85a28f2568b15fd
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GIT HEAD (branch master) 4c0998dcf22d0079b5906191e85a28f2568b15fd
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[CONFIG] conf_file None
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[INPUT] verbose = 5
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[INPUT] max_memory = 4000
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[INPUT] num. atoms = 2
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[INPUT] num. electrons = 4
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[INPUT] charge = 0
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[INPUT] spin (= nelec alpha-beta = 2S) = 0
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[INPUT] symmetry False subgroup None
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[INPUT] Mole.unit = bohr
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[INPUT] Symbol X Y Z unit X Y Z unit Magmom
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[INPUT] 1 Li 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0
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[INPUT] 2 H 0.000000000000 0.000000000000 1.594899884497 AA 0.000000000000 0.000000000000 3.013923977800 Bohr 0.0
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[INPUT] ---------------- BASIS SET ----------------
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[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
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[INPUT] Li
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[INPUT] 0 0 [8 /2 ] 1469 0.000766 -0.00012
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220.5 0.005892 -0.000923
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50.26 0.029671 -0.004689
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14.24 0.10918 -0.017682
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4.581 0.282789 -0.048902
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1.58 0.453123 -0.096009
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0.564 0.274774 -0.13638
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0.07345 0.009751 0.575102
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[INPUT] 0 0 [1 /1 ] 0.02805 1
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[INPUT] 1 0 [3 /1 ] 1.534 0.022784
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0.2749 0.139107
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0.07362 0.500375
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[INPUT] 1 0 [1 /1 ] 0.02403 1
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[INPUT] 2 0 [1 /1 ] 0.1239 1
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[INPUT] H
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[INPUT] 0 0 [3 /1 ] 13.01 0.019685
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1.962 0.137977
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0.4446 0.478148
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[INPUT] 0 0 [1 /1 ] 0.122 1
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[INPUT] 1 0 [1 /1 ] 0.727 1
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nuclear repulsion = 0.995380116451987
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number of shells = 8
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number of NR pGTOs = 33
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number of NR cGTOs = 19
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basis = cc-pvdz
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ecp = {}
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CPU time: 0.42
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******** <class 'pyscf.scf.hf.RHF'> ********
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method = RHF
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initial guess = minao
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damping factor = 0
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level_shift factor = 0
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DIIS = <class 'pyscf.scf.diis.CDIIS'>
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diis_start_cycle = 1
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diis_space = 8
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SCF conv_tol = 1e-09
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SCF conv_tol_grad = None
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SCF max_cycles = 50
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direct_scf = True
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direct_scf_tol = 1e-13
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chkfile to save SCF result = /tmp/tmpygrbkgys
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max_memory 4000 MB (current use 85 MB)
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Set gradient conv threshold to 3.16228e-05
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Initial guess from minao.
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E1 = -12.128609833386186 E_coul = 3.378204997882481
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init E= -7.75502471905172
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cond(S) = 118.50705206043233
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CPU time for initialize scf 0.42 sec, wall time 0.05 sec
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HOMO = -0.300807960654685 LUMO = -0.0276506949678947
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mo_energy =
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[-2.48202372 -0.30080796 -0.02765069 0.03680297 0.03680297 0.0691927
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0.15892555 0.16736481 0.16736481 0.26267624 0.34579279 0.34579279
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0.35997456 0.35997456 0.54789854 0.78368192 1.62094582 1.62094582
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1.79474698]
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E1 = -12.46386548108412 E_coul = 3.491964510652498
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cycle= 1 E= -7.97652085397964 delta_E= -0.221 |g|= 0.106 |ddm|= 0.669
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CPU time for cycle= 1 0.16 sec, wall time 0.01 sec
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HOMO = -0.28782886727681 LUMO = 0.000613109633283686
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mo_energy =
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[-2.45491334e+00 -2.87828867e-01 6.13109633e-04 4.21289344e-02
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4.21289344e-02 1.01358275e-01 1.50559066e-01 1.76839275e-01
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1.76839275e-01 2.88058698e-01 3.64720930e-01 3.64720930e-01
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3.66591488e-01 3.66591488e-01 5.97792547e-01 9.38560526e-01
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1.81399901e+00 1.81399901e+00 1.97786058e+00]
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E1 = -12.451724839480052 E_coul = 3.4732755243123807
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cycle= 2 E= -7.98306919871568 delta_E= -0.00655 |g|= 0.0186 |ddm|= 0.204
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CPU time for cycle= 2 0.22 sec, wall time 0.01 sec
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HOMO = -0.302972595085352 LUMO = 0.00186252854047769
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mo_energy =
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[-2.45131833e+00 -3.02972595e-01 1.86252854e-03 4.25349400e-02
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4.25349400e-02 1.00038484e-01 1.52429697e-01 1.78048774e-01
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1.78048774e-01 2.86360143e-01 3.62845969e-01 3.62845969e-01
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3.66654439e-01 3.66654439e-01 5.89697858e-01 9.17708217e-01
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1.78012574e+00 1.78012574e+00 1.94442599e+00]
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E1 = -12.454047892601245 E_coul = 3.4751354918304678
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cycle= 3 E= -7.98353228431879 delta_E= -0.000463 |g|= 0.00556 |ddm|= 0.0598
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CPU time for cycle= 3 0.22 sec, wall time 0.01 sec
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HOMO = -0.300703368155511 LUMO = 0.0019114748306168
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mo_energy =
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[-2.44996354e+00 -3.00703368e-01 1.91147483e-03 4.28172727e-02
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4.28172727e-02 1.00387016e-01 1.52685088e-01 1.78702087e-01
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1.78702087e-01 2.86795300e-01 3.63523089e-01 3.63523089e-01
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3.67144644e-01 3.67144644e-01 5.90749397e-01 9.21067750e-01
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1.78482309e+00 1.78482309e+00 1.94884908e+00]
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E1 = -12.455969536019268 E_coul = 3.4769764089296817
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cycle= 4 E= -7.9836130106376 delta_E= -8.07e-05 |g|= 0.000951 |ddm|= 0.0255
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CPU time for cycle= 4 0.20 sec, wall time 0.01 sec
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HOMO = -0.300528851028372 LUMO = 0.00169483904760595
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mo_energy =
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[-2.45051115e+00 -3.00528851e-01 1.69483905e-03 4.27593940e-02
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4.27593940e-02 1.00430983e-01 1.52535954e-01 1.78529354e-01
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1.78529354e-01 2.86662487e-01 3.63397650e-01 3.63397650e-01
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3.66913980e-01 3.66913980e-01 5.90833901e-01 9.21579759e-01
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1.78541770e+00 1.78541770e+00 1.94945601e+00]
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E1 = -12.455940626539437 E_coul = 3.476945247174557
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cycle= 5 E= -7.98361526291289 delta_E= -2.25e-06 |g|= 0.000103 |ddm|= 0.00454
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CPU time for cycle= 5 0.07 sec, wall time 0.00 sec
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HOMO = -0.300473466135466 LUMO = 0.00167802103039635
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mo_energy =
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[-2.45056661e+00 -3.00473466e-01 1.67802103e-03 4.27513238e-02
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4.27513238e-02 1.00442317e-01 1.52510224e-01 1.78507426e-01
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1.78507426e-01 2.86643946e-01 3.63391942e-01 3.63391942e-01
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3.66889795e-01 3.66889795e-01 5.90847028e-01 9.21638117e-01
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1.78551278e+00 1.78551278e+00 1.94954640e+00]
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E1 = -12.455887570674856 E_coul = 3.4768921802615123
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cycle= 6 E= -7.98361527396136 delta_E= -1.1e-08 |g|= 1.04e-05 |ddm|= 0.000435
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CPU time for cycle= 6 0.23 sec, wall time 0.01 sec
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HOMO = -0.300481607031369 LUMO = 0.00167590413449268
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mo_energy =
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[-2.45057137e+00 -3.00481607e-01 1.67590413e-03 4.27504242e-02
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4.27504242e-02 1.00440810e-01 1.52509739e-01 1.78505961e-01
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1.78505961e-01 2.86642531e-01 3.63388393e-01 3.63388393e-01
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3.66887449e-01 3.66887449e-01 5.90842346e-01 9.21630809e-01
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1.78549967e+00 1.78549967e+00 1.94953395e+00]
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E1 = -12.45588651591723 E_coul = 3.476891125362909
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cycle= 7 E= -7.98361527410233 delta_E= -1.41e-10 |g|= 1.37e-06 |ddm|= 4.87e-05
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CPU time for cycle= 7 0.28 sec, wall time 0.01 sec
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HOMO = -0.300480576408287 LUMO = 0.00167599794999069
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mo_energy =
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[-2.45057156e+00 -3.00480576e-01 1.67599795e-03 4.27503978e-02
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4.27503978e-02 1.00441027e-01 1.52509516e-01 1.78505848e-01
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1.78505848e-01 2.86642414e-01 3.63388552e-01 3.63388552e-01
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3.66887429e-01 3.66887429e-01 5.90842724e-01 9.21631627e-01
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1.78550140e+00 1.78550140e+00 1.94953556e+00]
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E1 = -12.455885624171843 E_coul = 3.476890233614878
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Extra cycle E= -7.98361527410498 delta_E= -2.64e-12 |g|= 4.29e-07 |ddm|= 3.45e-06
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CPU time for scf_cycle 1.82 sec, wall time 0.12 sec
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CPU time for SCF 1.83 sec, wall time 0.12 sec
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converged SCF energy = -7.98361527410498
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******** CASCI flags ********
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CAS (1e+1e, 4o), ncore = 1, nvir = 14
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natorb = False
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canonicalization = True
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sorting_mo_energy = False
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max_memory 4000 (MB)
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******** <class 'pyscf.fci.direct_spin1.FCISolver'> ********
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max. cycles = 200
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conv_tol = 1e-08
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davidson only = False
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linear dependence = 1e-12
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level shift = 0.001
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max iter space = 12
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max_memory 4000 MB
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nroots = 1
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pspace_size = 400
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spin = None
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Start CASCI
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CPU time for integral transformation to CAS space 0.04 sec, wall time 0.00 sec
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core energy = -6.90377858829882
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CPU time for effective h1e in CAS space 0.00 sec, wall time 0.00 sec
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CPU time for FCI solver 0.03 sec, wall time 0.00 sec
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Density matrix diagonal elements [1.99949133e+00 2.70956713e-04 1.18854315e-04 1.18854315e-04]
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i = 1 <i|F|i> = -2.45061236
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i = 2 <i|F|i> = -0.30082738
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i = 3 <i|F|i> = 0.00170391
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i = 4 <i|F|i> = 0.04271268
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i = 5 <i|F|i> = 0.04271268
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i = 6 <i|F|i> = 0.10034593
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i = 7 <i|F|i> = 0.15254096
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i = 8 <i|F|i> = 0.17847597
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i = 9 <i|F|i> = 0.17847597
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i = 10 <i|F|i> = 0.28657474
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i = 11 <i|F|i> = 0.36328022
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i = 12 <i|F|i> = 0.36328022
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i = 13 <i|F|i> = 0.36687304
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i = 14 <i|F|i> = 0.36687304
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i = 15 <i|F|i> = 0.59059757
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i = 16 <i|F|i> = 0.92095500
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i = 17 <i|F|i> = 1.78460947
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i = 18 <i|F|i> = 1.78460947
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i = 19 <i|F|i> = 1.94866888
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CASCI converged
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CASCI E = -7.98378359954454 E(CI) = -1.08000501124573 S^2 = 0.0000000
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Using Python 3.x
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Wavefunction successfully saved to QMCPACK HDF5 Format
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Use: "convert4qmc -orbitals LiH.h5" to generate QMCPACK input files
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