diff --git a/test/DQMC/ghf_soc/FCIDUMP_chol b/test/DQMC/ghf_soc/FCIDUMP_chol new file mode 100644 index 00000000..20644226 Binary files /dev/null and b/test/DQMC/ghf_soc/FCIDUMP_chol differ diff --git a/test/DQMC/ghf_soc/afqmc.json b/test/DQMC/ghf_soc/afqmc.json new file mode 100644 index 00000000..b856eda7 --- /dev/null +++ b/test/DQMC/ghf_soc/afqmc.json @@ -0,0 +1,21 @@ +{ + "system": { + "integrals": "FCIDUMP_chol", + "soc": true + }, + "wavefunction": { + "left": "ghf", + "right": "ghf" + }, + "sampling": { + "seed": 4321, + "phaseless": true, + "dt": 0.005, + "nsteps": 50, + "nwalk": 5, + "stochasticIter": 50, + "choleskyThreshold": 0.001, + "orthoSteps": 20 + }, + "print": {} +} diff --git a/test/DQMC/ghf_soc/afqmc.ref b/test/DQMC/ghf_soc/afqmc.ref new file mode 100644 index 00000000..45fee8c1 --- /dev/null +++ b/test/DQMC/ghf_soc/afqmc.ref @@ -0,0 +1,114 @@ +User: +anma2640 +Hostname: +bhpc-c7-u31-21.rc.int.colorado.edu +CPU info: +Architecture: x86_64 +CPU op-mode(s): 32-bit, 64-bit +Byte Order: Little Endian +CPU(s): 36 +On-line CPU(s) list: 0-35 +Thread(s) per core: 1 +Core(s) per socket: 18 +Socket(s): 2 +NUMA node(s): 2 +Vendor ID: GenuineIntel +CPU family: 6 +Model: 85 +Model name: Intel(R) Xeon(R) Gold 6254 CPU @ 3.10GHz +Stepping: 7 +CPU MHz: 3100.000 +Computation started at: +Tue Apr 19 17:33:56 MDT 2022 +git commit: d0990d8b710e46f71aa2fae46d2becc5320edffa, branch: dqmc, compiled at: Tue Apr 19 13:44:52 MDT 2022 + +nproc used: 4 (NB: stochasticIter below is per proc) + +************************************************************** +Input file : +************************************************************** +{ + "system": { + "integrals": "FCIDUMP_chol", + "soc": "true" + }, + "wavefunction": { + "left": "ghf", + "right": "ghf" + }, + "sampling": { + "seed": "4321", + "phaseless": "true", + "dt": "0.005", + "nsteps": "50", + "nwalk": "5", + "stochasticIter": "50", + "choleskyThreshold": "0.001", + "orthoSteps": "20" + }, + "print": "" +} + +Number of orbitals: 32, nelec: 17 +Initial state energy: -152.93842 +Number of Cholesky vectors: 195 +Using GHF RDM for background subtraction + + block propTime eshift weight energy cumulative_energy walltime + 0 0.000e+00 -1.52938e+02 2.00000e+01 -1.529384164e+02 - 2.62e-02 + 1 2.500e-01 -1.53169e+02 2.02316e+01 -1.532320405e+02 - 1.87e-01 + 2 5.000e-01 -1.53179e+02 2.02125e+01 -1.532712523e+02 - 3.45e-01 + 3 7.500e-01 -1.53116e+02 2.01182e+01 -1.532073469e+02 - 4.98e-01 + 4 1.000e+00 -1.53161e+02 2.01427e+01 -1.531992769e+02 - 6.54e-01 + 5 1.250e+00 -1.53017e+02 1.99803e+01 -1.532396050e+02 - 8.10e-01 + 6 1.500e+00 -1.53176e+02 2.01186e+01 -1.532225518e+02 - 9.64e-01 + 7 1.750e+00 -1.53254e+02 2.01810e+01 -1.531774576e+02 - 1.12e+00 + 8 2.000e+00 -1.53077e+02 1.99926e+01 -1.531876098e+02 - 1.27e+00 + 9 2.250e+00 -1.53087e+02 1.99925e+01 -1.531388056e+02 - 1.42e+00 + 10 2.500e+00 -1.53121e+02 2.00223e+01 -1.531669869e+02 - 1.58e+00 + 11 2.750e+00 -1.53559e+02 2.04586e+01 -1.531657489e+02 - 1.73e+00 + 12 3.000e+00 -1.53229e+02 2.01179e+01 -1.531903438e+02 - 1.88e+00 + 13 3.250e+00 -1.53135e+02 2.00149e+01 -1.531667844e+02 - 2.04e+00 + 14 3.500e+00 -1.53173e+02 2.00486e+01 -1.532445238e+02 - 2.20e+00 + 15 3.750e+00 -1.53295e+02 2.01591e+01 -1.533224381e+02 - 2.35e+00 + 16 4.000e+00 -1.53216e+02 2.00608e+01 -1.532436037e+02 - 2.50e+00 + 17 4.250e+00 -1.53066e+02 1.99024e+01 -1.531626617e+02 - 2.66e+00 + 18 4.500e+00 -1.52815e+02 1.96540e+01 -1.532095162e+02 - 2.81e+00 + 19 4.750e+00 -1.53429e+02 2.02624e+01 -1.532160456e+02 - 2.96e+00 + 20 5.000e+00 -1.53079e+02 1.99058e+01 -1.532231987e+02 - 3.11e+00 + 21 5.250e+00 -1.53082e+02 1.99039e+01 -1.531855899e+02 - 3.27e+00 + 22 5.500e+00 -1.53129e+02 1.99506e+01 -1.531797165e+02 - 3.43e+00 + 23 5.750e+00 -1.53170e+02 1.99912e+01 -1.531986923e+02 - 3.58e+00 + 24 6.000e+00 -1.53303e+02 2.01221e+01 -1.532120185e+02 - 3.74e+00 + 25 6.250e+00 -1.53265e+02 2.00811e+01 -1.532275184e+02 - 3.90e+00 + 26 6.500e+00 -1.53034e+02 1.98465e+01 -1.531431433e+02 - 4.06e+00 + 27 6.750e+00 -1.53287e+02 2.01039e+01 -1.532012375e+02 - 4.21e+00 + 28 7.000e+00 -1.52914e+02 1.97303e+01 -1.531939443e+02 - 4.37e+00 + 29 7.250e+00 -1.53383e+02 2.01971e+01 -1.532559897e+02 - 4.52e+00 + 30 7.500e+00 -1.53198e+02 2.00049e+01 -1.531289634e+02 - 4.68e+00 + 31 7.750e+00 -1.53321e+02 2.01343e+01 -1.532168249e+02 - 4.84e+00 + 32 8.000e+00 -1.53340e+02 2.01511e+01 -1.532950894e+02 - 4.99e+00 + 33 8.250e+00 -1.53129e+02 1.99284e+01 -1.532969961e+02 - 5.15e+00 + 34 8.500e+00 -1.53160e+02 1.99496e+01 -1.532096244e+02 - 5.31e+00 + 35 8.750e+00 -1.53294e+02 2.00842e+01 -1.531718897e+02 - 5.46e+00 + 36 9.000e+00 -1.53290e+02 2.00843e+01 -1.532282671e+02 - 5.62e+00 + 37 9.250e+00 -1.52969e+02 1.97623e+01 -1.532305774e+02 - 5.77e+00 + 38 9.500e+00 -1.53224e+02 2.00130e+01 -1.532694444e+02 - 5.93e+00 + 39 9.750e+00 -1.53460e+02 2.02448e+01 -1.532487465e+02 - 6.09e+00 + 40 1.000e+01 -1.53249e+02 2.00292e+01 -1.532564904e+02 -1.532564904e+02 6.25e+00 + 41 1.025e+01 -1.53303e+02 2.00796e+01 -1.531494776e+02 -1.532029167e+02 6.40e+00 + 42 1.050e+01 -1.53123e+02 1.99076e+01 -1.531605556e+02 -1.531888654e+02 6.56e+00 + 43 1.075e+01 -1.53336e+02 2.01258e+01 -1.532441179e+02 -1.532027408e+02 6.72e+00 + 44 1.100e+01 -1.53175e+02 1.99609e+01 -1.532935625e+02 -1.532208509e+02 6.87e+00 + 45 1.125e+01 -1.53263e+02 2.00407e+01 -1.532852303e+02 -1.532315898e+02 7.03e+00 + 46 1.150e+01 -1.53074e+02 1.98467e+01 -1.532406721e+02 -1.532328774e+02 7.19e+00 + 47 1.175e+01 -1.53246e+02 2.00167e+01 -1.533137526e+02 -1.532429948e+02 7.34e+00 + 48 1.200e+01 -1.53328e+02 2.00906e+01 -1.532223615e+02 -1.532406931e+02 7.50e+00 + 49 1.225e+01 -1.53106e+02 1.98701e+01 -1.533379637e+02 -1.532503585e+02 7.66e+00 + +Propagation time: 6.9570725 s +Energy evaluation time: 0.67865086 s + +Number of large deviations: 0 + +Total calculation time: 7.8553782 s diff --git a/test/DQMC/ghf_soc/br.py b/test/DQMC/ghf_soc/br.py new file mode 100644 index 00000000..d5fe8325 --- /dev/null +++ b/test/DQMC/ghf_soc/br.py @@ -0,0 +1,55 @@ +#!/usr/bin/env python +import os,sys,numpy +from pyscf import gto, scf, lib, tools, ao2mo, mcscf +import h5py +import QMCUtils +import numpy as np +import scipy.linalg as la + +mol = gto.M(atom = 'Br 0 0 0', basis = 'crenbl', ecp = 'crenbl', symmetry=1, spin = 1) +mf = scf.ROHF(mol) +mf.irrep_nelec = {'A1g':(2,2), 'A1u':(1,0), 'E1ux':(1,1), 'E1uy':(1,1), 'E2gx':(1,1), 'E2gy':(1,1), 'E1gx':(1,1), 'E1gy':(1,1)} +mf.level_shift = 0.1 +mf.kernel() +mo_coeff = mf.mo_coeff + +mol.symmetry = 0 +gmf = scf.GHF(mol) +#mf.with_soc = True +s = .5 * lib.PauliMatrices +ecpso = -1j * lib.einsum('sxy,spq->xpyq', s, mol.intor('ECPso')) +hcore = gmf.get_hcore() +hcore = hcore + ecpso.reshape(hcore.shape) +gmf.get_hcore = lambda *args: hcore +norb = mol.nao +ncore = (sum(mol.nelec) - 5)//2 + +# diagonalize soc ham in p space to get initial guess for ghf +porbs = numpy.zeros((2*norb, 6)) +for i in range(3): + porbs[:norb, 2*i] = mo_coeff[:, ncore + i] + porbs[norb:, 2*i+1] = mo_coeff[:, ncore + i] +soc_ham = porbs.T.dot(ecpso.reshape(hcore.shape)).dot(porbs) +soc_e, soc_c = numpy.linalg.eigh(soc_ham) + +soc_orbs = porbs.dot(soc_c) +ghf_coeffs_guess = numpy.zeros((2*norb, sum(mol.nelec))) * 1.j +ghf_coeffs_guess[:norb, :ncore] = mo_coeff[:, :ncore] +ghf_coeffs_guess[norb:, ncore:2*ncore] = mo_coeff[:, :ncore] + +# ground state +for i in range(5): + ghf_coeffs_guess[:, 2*ncore+i] = soc_orbs[:, i] +dm = ghf_coeffs_guess.dot(ghf_coeffs_guess.T.conj()) +gmf.level_shift = 0.2 +gmf.max_cycle = 100 +gmf.kernel(dm0=dm) + +# write ghf coeffs +overlap = gmf.get_ovlp(mol) +basis = la.block_diag(mo_coeff, mo_coeff) +ghfCoeffs = basis.T.dot(overlap).dot(gmf.mo_coeff) +QMCUtils.writeMat(ghfCoeffs, "ghf.txt", True) + +QMCUtils.prepAFQMC_soc(mol, mf, ecpso.reshape(2*norb, 2*norb)) +QMCUtils.write_afqmc_input(seed = 4321, soc=True, left="ghf", right="ghf", nwalk=10, stochasticIter=50, choleskyThreshold=1.e-3, fname="afqmc.json") diff --git a/test/DQMC/ghf_soc/ghf.txt b/test/DQMC/ghf_soc/ghf.txt new file mode 100644 index 00000000..dc7ac233 --- /dev/null +++ b/test/DQMC/ghf_soc/ghf.txt @@ -0,0 +1,64 @@ +(-4.9173673060e-02, 8.3875297947e-11) (7.0219489271e-01, -1.4380343324e-11) (8.3159140901e-03, 6.3082046465e-13) (4.2563742365e-02, -1.1063395265e-10) (8.3255672465e-02, -4.0558705063e-10) (6.9896644347e-01, 4.1854149433e-12) (8.2518921898e-02, -6.0975429935e-11) (1.4946417454e-02, -9.7015846367e-12) (-4.8687077502e-04, -1.4719563556e-12) (7.5044079049e-03, 2.5863656983e-13) (-6.0620193885e-03, -2.2121515140e-14) (6.7658083938e-04, 5.2333246007e-13) (-2.7780860195e-15, -4.2408429103e-16) (1.3537316486e-15, -6.2705257937e-16) (4.2969608176e-16, 6.3445783043e-17) (-8.7948318537e-16, 2.6052591624e-15) (3.7294105231e-16, -5.2492070097e-17) (4.0249440648e-16, -5.6381034058e-16) (-6.2411524910e-16, -8.0389601354e-16) (-1.9718631640e-16, 7.4321824516e-16) (4.1858088440e-16, -2.2168394710e-16) (3.9573870156e-16, -3.1029734158e-16) 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(2.7618198809e-05, 3.9772117271e-05) (-3.5610705908e-04, -5.0720074150e-04) (4.3585300809e-06, -2.1057012966e-05) (2.6059840419e-08, -1.2896698832e-07) (-4.6438857865e-08, 1.0131542517e-07) (7.6948253193e-03, -3.7185246861e-02) (7.4544024865e-04, -3.5833729894e-03) (-1.2787474520e-01, 6.1800955267e-01) (5.5411195429e-05, -4.1713582378e-04) (1.3999687621e-03, -2.4011258783e-03) (-7.0468601723e-03, 2.9814015219e-02) (3.1159518254e-02, 4.5507437003e-02) (6.3617690954e-02, -3.0762051385e-01) (-4.0509121178e-01, -5.7696983707e-01) (4.9517582535e-03, -2.3918456115e-02) diff --git a/test/DQMC/ghf_soc/pyscf.ref b/test/DQMC/ghf_soc/pyscf.ref new file mode 100644 index 00000000..02c41880 --- /dev/null +++ b/test/DQMC/ghf_soc/pyscf.ref @@ -0,0 +1,5 @@ +converged SCF energy = -152.930675140005 +converged SCF energy = -152.938446704798 = 0.75150461 2S+1 = 2.001504 +nelec: (9, 8) +nbasis: 32 +chol.shape: (195, 1024) diff --git a/test/DQMC/ghf_soc/samples.ref b/test/DQMC/ghf_soc/samples.ref new file mode 100644 index 00000000..21f6f0b6 --- /dev/null +++ b/test/DQMC/ghf_soc/samples.ref @@ -0,0 +1,50 @@ +2.0000000e+01 -1.5293841637e+02 +2.0231641e+01 -1.5323204050e+02 +2.0212464e+01 -1.5327125232e+02 +2.0118153e+01 -1.5320734694e+02 +2.0142656e+01 -1.5319927694e+02 +1.9980323e+01 -1.5323960503e+02 +2.0118627e+01 -1.5322255176e+02 +2.0180999e+01 -1.5317745758e+02 +1.9992577e+01 -1.5318760984e+02 +1.9992514e+01 -1.5313880556e+02 +2.0022335e+01 -1.5316698692e+02 +2.0458639e+01 -1.5316574889e+02 +2.0117882e+01 -1.5319034377e+02 +2.0014899e+01 -1.5316678444e+02 +2.0048559e+01 -1.5324452378e+02 +2.0159053e+01 -1.5332243814e+02 +2.0060822e+01 -1.5324360370e+02 +1.9902427e+01 -1.5316266173e+02 +1.9654043e+01 -1.5320951624e+02 +2.0262400e+01 -1.5321604563e+02 +1.9905772e+01 -1.5322319875e+02 +1.9903930e+01 -1.5318558992e+02 +1.9950611e+01 -1.5317971654e+02 +1.9991203e+01 -1.5319869233e+02 +2.0122103e+01 -1.5321201854e+02 +2.0081090e+01 -1.5322751839e+02 +1.9846522e+01 -1.5314314335e+02 +2.0103912e+01 -1.5320123751e+02 +1.9730333e+01 -1.5319394430e+02 +2.0197129e+01 -1.5325598970e+02 +2.0004937e+01 -1.5312896336e+02 +2.0134251e+01 -1.5321682495e+02 +2.0151076e+01 -1.5329508938e+02 +1.9928408e+01 -1.5329699609e+02 +1.9949613e+01 -1.5320962440e+02 +2.0084229e+01 -1.5317188965e+02 +2.0084283e+01 -1.5322826709e+02 +1.9762331e+01 -1.5323057737e+02 +2.0013015e+01 -1.5326944440e+02 +2.0244760e+01 -1.5324874652e+02 +2.0029179e+01 -1.5325649035e+02 +2.0079622e+01 -1.5314947764e+02 +1.9907580e+01 -1.5316055565e+02 +2.0125799e+01 -1.5324411788e+02 +1.9960888e+01 -1.5329356249e+02 +2.0040749e+01 -1.5328523026e+02 +1.9846652e+01 -1.5324067213e+02 +2.0016705e+01 -1.5331375261e+02 +2.0090593e+01 -1.5322236149e+02 +1.9870107e+01 -1.5333796367e+02 diff --git a/test/DQMC/uhf_uhf/h2o.py b/test/DQMC/uhf_uhf/h2o.py index 36c629f7..07dca409 100644 --- a/test/DQMC/uhf_uhf/h2o.py +++ b/test/DQMC/uhf_uhf/h2o.py @@ -24,4 +24,4 @@ QMCUtils.writeMat(uhfCoeffs, "uhf.txt") QMCUtils.prepAFQMC(mol, mf) -QMCUtils.write_afqmc_input(seed = 4321, left="uhf", right="uhf", nwalk=20, stochasticIter=50, choleskyThreshold=1.e-3, fname="afqmc_uhf.json") +QMCUtils.write_afqmc_input(seed = 4321, left="uhf", right="uhf", nwalk=20, stochasticIter=50, choleskyThreshold=1.e-3, fname="afqmc.json") diff --git a/test/runDQMC.sh b/test/runDQMC.sh index 65b4d55a..12ac3a2f 100755 --- a/test/runDQMC.sh +++ b/test/runDQMC.sh @@ -68,3 +68,15 @@ if [ $clean == 1 ] then ../../clean.sh fi + +cd $here/DQMC/ghf_soc +../../clean.sh +printf "...running DQMC/ghf_soc\n" +$MPICOMMAND $DQMCPATH > afqmc.out +python2 ../../testEnergy.py 'afqmc' $tol +if [ $clean == 1 ] +then + ../../clean.sh +fi + +cd $here