{ "cells": [ { "cell_type": "markdown", "metadata": { "id": "f1v7ZIHNvg7D" }, "source": [ "# DMRG with Spin-Orbit-Coupling\n", "\n", "[![Open in Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/block-hczhai/block2-preview/blob/master/docs/source/tutorial/dmrg-soc.ipynb)" ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "colab": { "base_uri": "https://localhost:8080/" }, "id": "yVRKfOfyvaox", "outputId": "3427d7ee-ace4-4d20-ef47-e6652b64fcce" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ " Preparing metadata (setup.py) ... \u001b[?25l\u001b[?25hdone\n", " Building wheel for pyscf-dmrgscf (setup.py) ... \u001b[?25l\u001b[?25hdone\n" ] } ], "source": [ "!pip install block2==0.5.3rc5 -qq --progress-bar off --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/\n", "!pip install pyscf==2.3.0 -qq --progress-bar off\n", "!pip install git+https://github.com/pyscf/dmrgscf -qq --progress-bar off\n", "!wget -q https://raw.githubusercontent.com/pyscf/dmrgscf/master/pyscf/dmrgscf/settings.py.example\n", "!mv settings.py.example $(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\\n' | tail -n 1)/pyscf/dmrgscf/settings.py" ] }, { "cell_type": "markdown", "metadata": { "id": "QbsjgwANwd-C" }, "source": [ "## Introduction\n", "\n", "In this tutorial we explain how to perform quantum chemistry DMRG calculation with the spin-orbit-coupling (SOC) term in the Hamiltonian. As a testing system, we consider the low energy spectrum of $\\mathrm{[DyCl_6]^{3-}}$, which has been studied in\n", "\n", "* H. Zhai, and G. K.-L. Chan. A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group. *J. Chem. Phys.* **157**, 164108 (2022). doi: [10.1063/5.0107805](https://doi.org/10.1063/5.0107805)\n", "\n", "The experimental data can be found in the supporting information Table S10 of:\n", "\n", "* D. Aravena, M. Atanasov, and F. Neese. Periodic trends in lanthanide compounds through the eyes of multireference ab initio theory. *Inorg. Chem.* **55**, 4457-4469 (2016). doi: [10.1021/acs.inorgchem.6b00244](https://doi.org/10.1021/acs.inorgchem.6b00244)\n" ] }, { "cell_type": "code", "execution_count": 2, "metadata": { "colab": { "base_uri": "https://localhost:8080/" }, "id": "7E2kKpNAcXko", "outputId": "102a6c90-1541-413b-9e10-f293ea925012" }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/usr/local/lib/python3.10/dist-packages/pyscf/dft/libxc.py:772: UserWarning: Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, the same to the B3LYP functional in Gaussian and ORCA (issue 1480). To restore the VWN5 definition, you can put the setting \"B3LYP_WITH_VWN5 = True\" in pyscf_conf.py\n", " warnings.warn('Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, '\n" ] } ], "source": [ "from pyscf import scf, mcscf, gto, dmrgscf, lib\n", "from pyblock2._pyscf import scf as b2scf\n", "from pyblock2._pyscf import mcscf as b2mcscf\n", "from pyblock2.driver.core import DMRGDriver, SymmetryTypes\n", "from pyblock2._pyscf.ao2mo import soc_integrals as itgsoc\n", "import numpy as np\n", "import os\n", "\n", "dmrgscf.settings.BLOCKEXE = os.popen(\"which block2main\").read().strip()\n", "dmrgscf.settings.MPIPREFIX = ''" ] }, { "cell_type": "markdown", "metadata": { "id": "wCOGDWb0iMj6" }, "source": [ "## Mean-Field Calculations\n", "\n", "We first do mean-field calculations without SOC to get a set of starting orbitals." ] }, { "cell_type": "code", "execution_count": 3, "metadata": { "colab": { "base_uri": "https://localhost:8080/" }, "id": "aEtzPUucyvCg", "outputId": "0bf28c4a-8bcd-4e50-feb0-f39207fc01c9" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "basis = dz nelec = 171 nao = 164\n", "\n", "\n", "******** .SFX2C1E_SCF'> ********\n", "method = SFX2C1E_SCF-UKS\n", "initial guess = minao\n", "damping factor = 0\n", "level_shift factor = 0\n", "DIIS = \n", "diis_start_cycle = 1\n", "diis_space = 8\n", "SCF conv_tol = 1e-09\n", "SCF conv_tol_grad = None\n", "SCF max_cycles = 50\n", "direct_scf = True\n", "direct_scf_tol = 1e-13\n", "chkfile to save SCF result = /content/tmpuiy5aay9\n", "max_memory 4000 MB (current use 163 MB)\n", "number electrons alpha = 88 beta = 83\n", "XC library pyscf.dft.libxc version 6.1.0\n", " S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018)\n", "XC functionals = bp86\n", " A. D. Becke., Phys. Rev. A 38, 3098 (1988)\n", " J. P. Perdew., Phys. Rev. B 33, 8822 (1986)\n", "small_rho_cutoff = 1e-07\n", "Set gradient conv threshold to 3.16228e-05\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "Overwritten attributes get_grad get_occ energy_tot of .SFX2C1E_SCF'>\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "init E= -14787.0872479682\n", "\n", "WARN: alpha nocc = 88 HOMO 0.0611863318980825 >= LUMO 0.0613044136748146\n", "\n", "\n", "WARN: beta nocc = 83 HOMO 0.0739533459338481 >= LUMO 0.0739533459486078\n", "\n", " sigma = 0.2 Optimized mu = [-0.01549092 -0.10180943] entropy = 58.5500123445\n", " Total E(T) = -14913.1615642987 Free energy = -14924.8715667676 E0 = -14919.0165655332\n", "cycle= 1 E= -14913.1615642987 delta_E= -126 |g|= 12.9 |ddm|= 6.1\n", "\n", "WARN: alpha nocc = 88 HOMO -0.121609089741254 >= LUMO -0.121609089734184\n", "\n", "\n", "WARN: beta nocc = 83 HOMO -0.23372079326522 >= LUMO -0.233720793220507\n", "\n", "\n", "WARN: system HOMO -0.109118498567311 >= system LUMO -0.233720793220507\n", "\n", " sigma = 0.2 Optimized mu = [-0.21224349 -0.32945095] entropy = 47.6143433007\n", " Total E(T) = -14720.9861471891 Free energy = -14730.5090158493 E0 = -14725.7475815192\n", "cycle= 2 E= -14720.9861471891 delta_E= 192 |g|= 52.6 |ddm|= 7.48\n", "\n", "WARN: alpha nocc = 88 HOMO -0.0245777519477351 >= LUMO -0.0245777519129139\n", "\n", "\n", "WARN: beta nocc = 83 HOMO -0.0299227438160497 >= LUMO -0.0299227438085627\n", "\n", "\n", "WARN: system HOMO -0.0143431707523865 >= system LUMO -0.0299227438085627\n", "\n", " sigma = 0.2 Optimized mu = [-0.02278235 -0.1425376 ] entropy = 48.1342878081\n", " Total E(T) = -14819.6546270882 Free energy = -14829.2814846498 E0 = -14824.468055869\n", "cycle= 3 E= -14819.6546270882 delta_E= -98.7 |g|= 37.7 |ddm|= 2.5\n", "\n", "WARN: alpha nocc = 88 HOMO -0.0232792163297702 >= LUMO -0.0232792163029307\n", "\n", "\n", "WARN: beta nocc = 83 HOMO -0.027664984550311 >= LUMO -0.0276649844907769\n", "\n", "\n", "WARN: system HOMO -0.0122535293260926 >= system LUMO -0.0276649844907769\n", "\n", " sigma = 0.2 Optimized mu = [-0.02233909 -0.14063446] entropy = 48.4897684516\n", " Total E(T) = -14826.1731924567 Free energy = -14835.871146147 E0 = -14831.0221693018\n", "cycle= 4 E= -14826.1731924567 delta_E= -6.52 |g|= 36 |ddm|= 0.276\n", " alpha nocc = 88 HOMO = 0.00846605306704732 LUMO = 0.0416407638907885\n", "\n", "WARN: beta nocc = 83 HOMO 0.0131852927675519 >= LUMO 0.0131852928294732\n", "\n", " sigma = 0.2 Optimized mu = [0.12771296 0.01817416] entropy = 50.6679557528\n", " Total E(T) = -14878.0616222321 Free energy = -14888.1952133827 E0 = -14883.1284178074\n", "cycle= 5 E= -14878.0616222321 delta_E= -51.9 |g|= 26 |ddm|= 2.33\n", " alpha nocc = 88 HOMO = 0.00761147574577788 LUMO = 0.0121697431976167\n", "\n", "WARN: beta nocc = 83 HOMO 0.0108548019978724 >= LUMO 0.0108548020335531\n", "\n", " sigma = 0.2 Optimized mu = [0.11060168 0.00166636] entropy = 50.9645078306\n", " Total E(T) = -14878.2337623554 Free energy = -14888.4266639215 E0 = -14883.3302131385\n", "cycle= 6 E= -14878.2337623554 delta_E= -0.172 |g|= 25.5 |ddm|= 0.335\n", " alpha nocc = 88 HOMO = 0.0276942235776991 LUMO = 0.298610217463403\n", "\n", "WARN: beta nocc = 83 HOMO 0.0340199452252861 >= LUMO 0.034019945234256\n", "\n", " sigma = 0.2 Optimized mu = [0.21728538 0.11188526] entropy = 53.9560278764\n", " Total E(T) = -14911.2741368555 Free energy = -14922.0653424308 E0 = -14916.6697396431\n", "cycle= 7 E= -14911.2741368555 delta_E= -33 |g|= 13.6 |ddm|= 1.98\n", " alpha nocc = 88 HOMO = 0.13381609792731 LUMO = 0.288456084791265\n", "\n", "WARN: beta nocc = 83 HOMO 0.16480594038153 >= LUMO 0.164805940383059\n", "\n", " sigma = 0.2 Optimized mu = [0.25668441 0.16930681] entropy = 60.3824311798\n", " Total E(T) = -14923.9028739442 Free energy = -14935.9793601802 E0 = -14929.9411170622\n", "cycle= 8 E= -14923.9028739442 delta_E= -12.6 |g|= 1.39 |ddm|= 1.76\n", " alpha nocc = 88 HOMO = 0.0921890164678569 LUMO = 0.292843791767242\n", "\n", "WARN: beta nocc = 83 HOMO 0.121292379771426 >= LUMO 0.12129237977444\n", "\n", " sigma = 0.2 Optimized mu = [0.26092675 0.17153212] entropy = 59.6350760692\n", " Total E(T) = -14924.1241708051 Free energy = -14936.0511860189 E0 = -14930.087678412\n", "cycle= 9 E= -14924.1241708051 delta_E= -0.221 |g|= 0.97 |ddm|= 0.303\n", " alpha nocc = 88 HOMO = 0.0911511800536998 LUMO = 0.288212939422363\n", "\n", "WARN: beta nocc = 83 HOMO 0.12085074130689 >= LUMO 0.120850741315004\n", "\n", " sigma = 0.2 Optimized mu = [0.25274845 0.16418413] entropy = 59.9452854704\n", " Total E(T) = -14924.0969557785 Free energy = -14936.0860128726 E0 = -14930.0914843255\n", "cycle= 10 E= -14924.0969557785 delta_E= 0.0272 |g|= 0.542 |ddm|= 0.126\n", " alpha nocc = 88 HOMO = 0.114234928592505 LUMO = 0.289794835426367\n", "\n", "WARN: beta nocc = 83 HOMO 0.14423729560329 >= LUMO 0.144237295608166\n", "\n", " sigma = 0.2 Optimized mu = [0.25964362 0.17126877] entropy = 60.0214174303\n", " Total E(T) = -14924.1028556452 Free energy = -14936.1071391313 E0 = -14930.1049973883\n", "cycle= 11 E= -14924.1028556452 delta_E= -0.0059 |g|= 0.239 |ddm|= 0.125\n", " alpha nocc = 88 HOMO = 0.106063479664111 LUMO = 0.289200857284636\n", "\n", "WARN: beta nocc = 83 HOMO 0.135947391800556 >= LUMO 0.135947391801812\n", "\n", " sigma = 0.2 Optimized mu = [0.25685265 0.16838371] entropy = 59.9816253629\n", " Total E(T) = -14924.115749333 Free energy = -14936.1120744055 E0 = -14930.1139118692\n", "cycle= 12 E= -14924.115749333 delta_E= -0.0129 |g|= 0.0216 |ddm|= 0.0476\n", " alpha nocc = 88 HOMO = 0.106903607487204 LUMO = 0.289331834697122\n", "\n", "WARN: beta nocc = 83 HOMO 0.136788886346519 >= LUMO 0.136788886349247\n", "\n", " sigma = 0.2 Optimized mu = [0.25729131 0.16884598] entropy = 59.991989718\n", " Total E(T) = -14924.1137185514 Free energy = -14936.112116495 E0 = -14930.1129175232\n", "cycle= 13 E= -14924.1137185514 delta_E= 0.00203 |g|= 0.00327 |ddm|= 0.00658\n", " alpha nocc = 88 HOMO = 0.106970896101911 LUMO = 0.289323970464076\n", "\n", "WARN: beta nocc = 83 HOMO 0.136853198214426 >= LUMO 0.136853198215269\n", "\n", " sigma = 0.2 Optimized mu = [0.2572915 0.16884265] entropy = 59.9906378915\n", " Total E(T) = -14924.1139901545 Free energy = -14936.1121177328 E0 = -14930.1130539437\n", "cycle= 14 E= -14924.1139901545 delta_E= -0.000272 |g|= 0.000105 |ddm|= 0.000591\n", " alpha nocc = 88 HOMO = 0.106977598962225 LUMO = 0.289328998365118\n", "\n", "WARN: beta nocc = 83 HOMO 0.136859044165478 >= LUMO 0.136859044169837\n", "\n", " sigma = 0.2 Optimized mu = [0.25729958 0.16885066] entropy = 59.9906457967\n", " Total E(T) = -14924.1139885756 Free energy = -14936.1121177349 E0 = -14930.1130531553\n", "cycle= 15 E= -14924.1139885756 delta_E= 1.58e-06 |g|= 2.08e-05 |ddm|= 8.82e-05\n", " alpha nocc = 88 HOMO = 0.106976831045835 LUMO = 0.289328537204721\n", "\n", "WARN: beta nocc = 83 HOMO 0.136857660075519 >= LUMO 0.136857660081439\n", "\n", " sigma = 0.2 Optimized mu = [0.25729862 0.16884968] entropy = 59.9906548735\n", " Total E(T) = -14924.1139867603 Free energy = -14936.112117735 E0 = -14930.1130522476\n", "cycle= 16 E= -14924.1139867603 delta_E= 1.82e-06 |g|= 1.66e-05 |ddm|= 1.22e-05\n", " alpha nocc = 88 HOMO = 0.106976875910355 LUMO = 0.289328533787231\n", "\n", "WARN: beta nocc = 83 HOMO 0.136857649407593 >= LUMO 0.13685764941068\n", "\n", " sigma = 0.2 Optimized mu = [0.25729862 0.16884967] entropy = 59.9906550584\n", " Total E(T) = -14924.1139867234 Free energy = -14936.1121177351 E0 = -14930.1130522292\n", "cycle= 17 E= -14924.1139867234 delta_E= 3.69e-08 |g|= 8.09e-06 |ddm|= 4.21e-06\n", " alpha nocc = 88 HOMO = 0.106977070517948 LUMO = 0.289328536598835\n", "\n", "WARN: beta nocc = 83 HOMO 0.136857689526215 >= LUMO 0.136857689532169\n", "\n", " sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.9906555645\n", " Total E(T) = -14924.1139866221 Free energy = -14936.112117735 E0 = -14930.1130521786\n", "cycle= 18 E= -14924.1139866221 delta_E= 1.01e-07 |g|= 7.21e-07 |ddm|= 1.52e-06\n", " alpha nocc = 88 HOMO = 0.106977063879805 LUMO = 0.289328536502427\n", "\n", "WARN: beta nocc = 83 HOMO 0.136857674935149 >= LUMO 0.13685767493636\n", "\n", " sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.9906555094\n", " Total E(T) = -14924.1139866332 Free energy = -14936.112117735 E0 = -14930.1130521841\n", "cycle= 19 E= -14924.1139866332 delta_E= -1.1e-08 |g|= 3.04e-07 |ddm|= 6.21e-08\n", " alpha nocc = 88 HOMO = 0.106977063133108 LUMO = 0.289328536324841\n", "\n", "WARN: beta nocc = 83 HOMO 0.136857662726047 >= LUMO 0.136857662726672\n", "\n", " sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.990655473\n", " Total E(T) = -14924.1139866405 Free energy = -14936.1121177351 E0 = -14930.1130521878\n", "cycle= 20 E= -14924.1139866405 delta_E= -7.31e-09 |g|= 1.91e-08 |ddm|= 4.94e-08\n", " alpha nocc = 88 HOMO = 0.106977055367124 LUMO = 0.289328535445213\n", "\n", "WARN: beta nocc = 83 HOMO 0.136857660473417 >= LUMO 0.136857660475939\n", "\n", " sigma = 0.2 Optimized mu = [0.25729866 0.16884969] entropy = 59.9906553948\n", " Total E(T) = -14924.1139866561 Free energy = -14936.1121177351 E0 = -14930.1130521956\n", "cycle= 21 E= -14924.1139866561 delta_E= -1.56e-08 |g|= 8.81e-08 |ddm|= 4.62e-08\n", " alpha nocc = 88 HOMO = 0.106977057273827 LUMO = 0.289328535914515\n", "\n", "WARN: beta nocc = 83 HOMO 0.136857661866812 >= LUMO 0.136857661869012\n", "\n", " sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.9906554608\n", " Total E(T) = -14924.1139866429 Free energy = -14936.112117735 E0 = -14930.113052189\n", "cycle= 22 E= -14924.1139866429 delta_E= 1.32e-08 |g|= 8.46e-08 |ddm|= 2.74e-08\n", " alpha nocc = 88 HOMO = 0.106977058322305 LUMO = 0.289328536045372\n", "\n", "WARN: beta nocc = 83 HOMO 0.136857661896088 >= LUMO 0.136857661898237\n", "\n", " sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.9906554615\n", " Total E(T) = -14924.1139866427 Free energy = -14936.112117735 E0 = -14930.1130521888\n", "cycle= 23 E= -14924.1139866427 delta_E= 1.71e-10 |g|= 7.34e-08 |ddm|= 4.91e-09\n", " alpha nocc = 88 HOMO = 0.106977091624998 LUMO = 0.289328537155713\n", "\n", "WARN: beta nocc = 83 HOMO 0.136857691496918 >= LUMO 0.136857691498817\n", "\n", " sigma = 0.2 Optimized mu = [0.25729867 0.1688497 ] entropy = 59.9906556412\n", " Total E(T) = -14924.1139866068 Free energy = -14936.112117735 E0 = -14930.1130521709\n", "Extra cycle E= -14924.1139866068 delta_E= 3.59e-08 |g|= 1.06e-06 |ddm|= 1.66e-07\n", "converged SCF energy = -14924.1139866068 = -1.1368684e-13 2S+1 = 1\n", "Nalpha = 88, Nbeta 83, Sz = 5, Norb = 164\n", "Idemponency of DM: 0.5590169948595674\n", "active orbital indices [83 84 85 86 87]\n", "Num active orbitals 5\n", "core orbs: (164, 83)\n", "act orbs: (164, 5)\n", "vir orbs: (164, 76)\n", "\n", "[pm_loc_kernel]\n", " mocoeff.shape= (164, 83)\n", " tol= 1e-06\n", " maxcycle= 1000\n", " partition= 7 \\n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]\n", " initial funval = 33.16272108187299\n", "icycle= 0 delta= 29.19971105434567 fun= 62.36243213621866\n", "icycle= 1 delta= 13.438486671684773 fun= 75.80091880790343\n", "icycle= 2 delta= 5.05954903052021 fun= 80.86046783842365\n", "icycle= 3 delta= 1.3886437451091505 fun= 82.2491115835328\n", "icycle= 4 delta= 0.020998758507891263 fun= 82.27011034204068\n", "icycle= 5 delta= 0.0046055512769261125 fun= 82.2747158933176\n", "icycle= 6 delta= 0.0005141643961265244 fun= 82.27523005771373\n", "icycle= 7 delta= 0.00011100705764772061 fun= 82.27534106477138\n", "icycle= 8 delta= 8.348600036268924e-06 fun= 82.27534941337142\n", "icycle= 9 delta= 8.927262712634137e-07 fun= 82.27535030609769\n", "CONG: PMloc converged!\n", "\n", "[pm_loc_kernel]\n", " mocoeff.shape= (164, 5)\n", " tol= 1e-06\n", " maxcycle= 1000\n", " partition= 7 \\n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]\n", " initial funval = 4.905871498873693\n", "icycle= 0 delta= 0.00013091761467721026 fun= 4.90600241648837\n", "icycle= 1 delta= 1.6384733158646628e-05 fun= 4.906018801221529\n", "icycle= 2 delta= 4.299752835633212e-06 fun= 4.906023100974364\n", "icycle= 3 delta= 1.5937957090927954e-08 fun= 4.906023116912321\n", "CONG: PMloc converged!\n", "\\nLowdin population for LMOs:\n", "[C 0] occ = 2.00000 fii = -1966.529 ( 0-Dy- 1s = 1.000) ( 0-Dy- 4dxy = 0.000) ( 0-Dy- 4dyz = 0.000) \n", "[C 1] occ = 2.00000 fii = -60.381 ( 4-Cl- 1s = 0.570) ( 4-Cl- 2py = 0.304) ( 4-Cl- 2pz = 0.089) \n", "[C 2] occ = 2.00000 fii = -10.617 ( 6-Cl- 2px = 0.699) ( 6-Cl- 2py = 0.256) ( 6-Cl- 1s = 0.041) \n", "[C 3] occ = 2.00000 fii = -56.133 ( 5-Cl- 1s = 0.525) ( 5-Cl- 2pz = 0.304) ( 5-Cl- 2py = 0.092) \n", "[C 4] occ = 2.00000 fii = -6.941 ( 4-Cl- 2px = 0.819) ( 4-Cl- 2pz = 0.177) ( 4-Cl- 1s = 0.002) \n", "[C 5] occ = 2.00000 fii = -7.021 ( 1-Cl- 2py = 0.629) ( 1-Cl- 2pz = 0.366) ( 1-Cl- 1s = 0.003) \n", "[C 6] occ = 2.00000 fii = -7.795 ( 2-Cl- 2py = 0.979) ( 2-Cl- 1s = 0.011) ( 2-Cl- 2pz = 0.008) \n", "[C 7] occ = 2.00000 fii = -22.455 ( 5-Cl- 2px = 0.741) ( 5-Cl- 1s = 0.167) ( 5-Cl- 2py = 0.085) \n", "[C 8] occ = 2.00000 fii = -8.823 ( 3-Cl- 2px = 0.656) ( 3-Cl- 2pz = 0.320) ( 3-Cl- 1s = 0.022) \n", "[C 9] occ = 2.00000 fii = -6.929 ( 2-Cl- 2pz = 0.989) ( 2-Cl- 2py = 0.007) ( 2-Cl- 1s = 0.002) \n", "[C 10] occ = 2.00000 fii = -9.180 ( 6-Cl- 2py = 0.741) ( 6-Cl- 2px = 0.230) ( 6-Cl- 1s = 0.026) \n", "[C 11] occ = 2.00000 fii = -10.384 ( 5-Cl- 2py = 0.798) ( 5-Cl- 2px = 0.160) ( 5-Cl- 1s = 0.039) \n", "[C 12] occ = 2.00000 fii = -20.005 ( 4-Cl- 2pz = 0.713) ( 4-Cl- 1s = 0.141) ( 4-Cl- 2px = 0.138) \n", "[C 13] occ = 2.00000 fii = -34.179 ( 3-Cl- 2pz = 0.531) ( 3-Cl- 1s = 0.292) ( 3-Cl- 2px = 0.164) \n", "[C 14] occ = 2.00000 fii = -35.433 ( 1-Cl- 2pz = 0.404) ( 1-Cl- 1s = 0.305) ( 1-Cl- 2py = 0.277) \n", "[C 15] occ = 2.00000 fii = -67.593 ( 3-Cl- 1s = 0.647) ( 3-Cl- 2px = 0.179) ( 3-Cl- 2pz = 0.148) \n", "[C 16] occ = 2.00000 fii = -75.573 ( 0-Dy- 3pz = 0.418) ( 0-Dy- 3dz^2 = 0.135) ( 0-Dy- 3py = 0.114) \n", "[C 17] occ = 2.00000 fii = -90.803 ( 6-Cl- 1s = 0.894) ( 6-Cl- 2px = 0.069) ( 6-Cl- 2pz = 0.028) \n", "[C 18] occ = 2.00000 fii = -95.872 ( 2-Cl- 1s = 0.948) ( 2-Cl- 2px = 0.030) ( 2-Cl- 2py = 0.013) \n", "[C 19] occ = 2.00000 fii = -69.289 ( 1-Cl- 1s = 0.665) ( 1-Cl- 2pz = 0.227) ( 1-Cl- 2py = 0.092) \n", "[C 20] occ = 2.00000 fii = -137.829 ( 0-Dy- 2pz = 0.321) ( 0-Dy- 4px = 0.124) ( 0-Dy- 3dyz = 0.109) \n", "[C 21] occ = 2.00000 fii = -183.170 ( 0-Dy- 2py = 0.210) ( 0-Dy- 2s = 0.201) ( 0-Dy- 3dxy = 0.179) \n", "[C 22] occ = 2.00000 fii = -44.171 ( 0-Dy- 3px = 0.276) ( 0-Dy- 3py = 0.246) ( 0-Dy- 4py = 0.197) \n", "[C 23] occ = 2.00000 fii = -58.139 ( 0-Dy-3dx2-y2 = 0.243) ( 0-Dy- 4px = 0.189) ( 0-Dy- 3dyz = 0.082) \n", "[C 24] occ = 2.00000 fii = -136.058 ( 0-Dy- 2pz = 0.244) ( 0-Dy- 3dyz = 0.212) ( 0-Dy- 2py = 0.136) \n", "[C 25] occ = 2.00000 fii = -80.454 ( 0-Dy-3dx2-y2 = 0.387) ( 0-Dy- 3dxy = 0.134) ( 0-Dy- 2py = 0.086) \n", "[C 26] occ = 2.00000 fii = -185.374 ( 0-Dy- 2s = 0.491) ( 0-Dy- 3dxy = 0.116) ( 0-Dy- 3dz^2 = 0.073) \n", "[C 27] occ = 2.00000 fii = -83.298 ( 0-Dy- 3s = 0.370) ( 0-Dy- 2px = 0.114) ( 0-Dy- 4s = 0.113) \n", "[C 28] occ = 2.00000 fii = -110.461 ( 0-Dy- 2pz = 0.138) ( 0-Dy- 3px = 0.124) ( 0-Dy- 3dyz = 0.094) \n", "[C 29] occ = 2.00000 fii = -128.348 ( 0-Dy- 2px = 0.241) ( 0-Dy- 3px = 0.115) ( 0-Dy- 3py = 0.107) \n", "[C 30] occ = 2.00000 fii = -43.508 ( 0-Dy- 4py = 0.214) ( 0-Dy- 4pz = 0.192) ( 0-Dy- 3pz = 0.183) \n", "[C 31] occ = 2.00000 fii = -7.685 ( 1-Cl- 2px = 0.931) ( 1-Cl- 2s = 0.050) ( 1-Cl- 1s = 0.009) \n", "[C 32] occ = 2.00000 fii = -8.833 ( 3-Cl- 2py = 0.917) ( 3-Cl- 2s = 0.052) ( 3-Cl- 1s = 0.022) \n", "[C 33] occ = 2.00000 fii = -8.829 ( 6-Cl- 2pz = 0.917) ( 6-Cl- 2s = 0.052) ( 6-Cl- 1s = 0.022) \n", "[C 34] occ = 2.00000 fii = -8.832 ( 2-Cl- 2px = 0.917) ( 2-Cl- 2s = 0.052) ( 2-Cl- 1s = 0.022) \n", "[C 35] occ = 2.00000 fii = -58.486 ( 0-Dy- 3dz^2 = 0.334) ( 0-Dy- 3dxy = 0.097) ( 0-Dy- 3dyz = 0.096) \n", "[C 36] occ = 2.00000 fii = -86.441 ( 0-Dy- 4pz = 0.273) ( 0-Dy- 3py = 0.152) ( 0-Dy- 2px = 0.149) \n", "[C 37] occ = 2.00000 fii = -43.187 ( 0-Dy- 3dxz = 0.508) ( 0-Dy- 3dyz = 0.131) ( 0-Dy- 4dyz = 0.097) \n", "[C 38] occ = 2.00000 fii = -93.548 ( 0-Dy- 4px = 0.268) ( 0-Dy- 2px = 0.139) ( 0-Dy- 3s = 0.139) \n", "[C 39] occ = 2.00000 fii = -32.099 ( 4-Cl- 2py = 0.638) ( 4-Cl- 1s = 0.269) ( 4-Cl- 2s = 0.056) \n", "[C 40] occ = 2.00000 fii = -74.895 ( 0-Dy- 4s = 0.242) ( 0-Dy- 4py = 0.195) ( 0-Dy- 3s = 0.085) \n", "[C 41] occ = 2.00000 fii = -62.091 ( 0-Dy- 4dxy = 0.584) ( 0-Dy- 2py = 0.136) ( 0-Dy- 3s = 0.095) \n", "[C 42] occ = 2.00000 fii = -37.444 ( 0-Dy- 4dyz = 0.376) ( 0-Dy- 4dxz = 0.166) ( 0-Dy- 3dxy = 0.108) \n", "[C 43] occ = 2.00000 fii = -25.185 ( 0-Dy- 4dxz = 0.468) ( 0-Dy- 4dyz = 0.324) ( 0-Dy- 4dxy = 0.040) \n", "[C 44] occ = 2.00000 fii = -9.732 ( 0-Dy-4dx2-y2 = 0.654) ( 0-Dy- 4dz^2 = 0.278) ( 0-Dy-3dx2-y2 = 0.027) \n", "[C 45] occ = 2.00000 fii = -7.154 ( 0-Dy- 4dz^2 = 0.666) ( 0-Dy-4dx2-y2 = 0.297) ( 0-Dy- 3dz^2 = 0.024) \n", "[C 46] occ = 2.00000 fii = -19.510 ( 5-Cl- 2pz = 0.376) ( 5-Cl- 2s = 0.342) ( 5-Cl- 1s = 0.135) \n", "[C 47] occ = 2.00000 fii = -18.867 ( 5-Cl- 2s = 0.357) ( 5-Cl- 2pz = 0.311) ( 5-Cl- 3s = 0.159) \n", "[C 48] occ = 2.00000 fii = -7.915 ( 2-Cl- 2s = 0.641) ( 2-Cl- 3s = 0.255) ( 2-Cl- 2px = 0.049) \n", "[C 49] occ = 2.00000 fii = -7.917 ( 4-Cl- 2s = 0.641) ( 4-Cl- 3s = 0.255) ( 4-Cl- 2py = 0.049) \n", "[C 50] occ = 2.00000 fii = -7.915 ( 6-Cl- 2s = 0.641) ( 6-Cl- 3s = 0.255) ( 6-Cl- 2pz = 0.049) \n", "[C 51] occ = 2.00000 fii = -7.915 ( 3-Cl- 2s = 0.641) ( 3-Cl- 3s = 0.255) ( 3-Cl- 2py = 0.049) \n", "[C 52] occ = 2.00000 fii = -7.915 ( 1-Cl- 2s = 0.641) ( 1-Cl- 3s = 0.255) ( 1-Cl- 2px = 0.049) \n", "[C 53] occ = 2.00000 fii = -0.592 ( 0-Dy- 5py = 0.951) ( 0-Dy- 6py = 0.010) ( 3-Cl- 4py = 0.009) \n", "[C 54] occ = 2.00000 fii = -0.601 ( 0-Dy- 5pz = 0.947) ( 0-Dy- 6pz = 0.010) ( 5-Cl- 4pz = 0.010) \n", "[C 55] occ = 2.00000 fii = -1.700 ( 0-Dy- 5px = 0.477) ( 0-Dy- 5s = 0.413) ( 0-Dy- 4s = 0.023) \n", "[C 56] occ = 2.00000 fii = -1.701 ( 0-Dy- 5px = 0.476) ( 0-Dy- 5s = 0.413) ( 0-Dy- 4s = 0.023) \n", "[C 57] occ = 2.00000 fii = -2.660 ( 1-Cl- 3s = 0.383) ( 1-Cl- 3px = 0.265) ( 1-Cl- 2s = 0.262) \n", "[C 58] occ = 2.00000 fii = -2.660 ( 3-Cl- 3s = 0.383) ( 3-Cl- 3py = 0.265) ( 3-Cl- 2s = 0.262) \n", "[C 59] occ = 2.00000 fii = -2.660 ( 6-Cl- 3s = 0.383) ( 6-Cl- 3pz = 0.265) ( 6-Cl- 2s = 0.262) \n", "[C 60] occ = 2.00000 fii = -2.660 ( 2-Cl- 3s = 0.383) ( 2-Cl- 3px = 0.265) ( 2-Cl- 2s = 0.262) \n", "[C 61] occ = 2.00000 fii = -2.660 ( 4-Cl- 3s = 0.383) ( 4-Cl- 3py = 0.265) ( 4-Cl- 2s = 0.262) \n", "[C 62] occ = 2.00000 fii = -2.654 ( 5-Cl- 3s = 0.383) ( 5-Cl- 3pz = 0.265) ( 5-Cl- 2s = 0.261) \n", "[C 63] occ = 2.00000 fii = -0.381 ( 1-Cl- 3px = 0.590) ( 1-Cl- 3s = 0.156) ( 0-Dy- 6px = 0.049) \n", "[C 64] occ = 2.00000 fii = -0.382 ( 6-Cl- 3pz = 0.590) ( 6-Cl- 3s = 0.156) ( 0-Dy- 6pz = 0.049) \n", "[C 65] occ = 2.00000 fii = -0.382 ( 2-Cl- 3px = 0.590) ( 2-Cl- 3s = 0.156) ( 0-Dy- 6px = 0.049) \n", "[C 66] occ = 2.00000 fii = -0.381 ( 4-Cl- 3py = 0.590) ( 4-Cl- 3s = 0.156) ( 0-Dy- 6py = 0.049) \n", "[C 67] occ = 2.00000 fii = -0.382 ( 5-Cl- 3pz = 0.590) ( 5-Cl- 3s = 0.156) ( 0-Dy- 6pz = 0.049) \n", "[C 68] occ = 2.00000 fii = -0.381 ( 3-Cl- 3py = 0.590) ( 3-Cl- 3s = 0.156) ( 0-Dy- 6py = 0.049) \n", "[C 69] occ = 1.99999 fii = -0.005 ( 4-Cl- 3pz = 0.918) ( 0-Dy- 7f+2 = 0.010) ( 0-Dy- 6dyz = 0.010) \n", "[C 70] occ = 1.99999 fii = -0.005 ( 5-Cl- 3py = 0.690) ( 5-Cl- 3px = 0.237) ( 0-Dy- 7f-1 = 0.012) \n", "[C 71] occ = 1.99999 fii = -0.005 ( 3-Cl- 3pz = 0.918) ( 0-Dy- 7f+2 = 0.010) ( 0-Dy- 6dyz = 0.010) \n", "[C 72] occ = 1.99999 fii = -0.005 ( 6-Cl- 3py = 0.690) ( 6-Cl- 3px = 0.237) ( 0-Dy- 7f-1 = 0.012) \n", "[C 73] occ = 1.99999 fii = -0.005 ( 2-Cl- 3pz = 0.924) ( 0-Dy- 7f+2 = 0.010) ( 0-Dy- 6dxz = 0.010) \n", "[C 74] occ = 1.99999 fii = -0.005 ( 1-Cl- 3pz = 0.924) ( 0-Dy- 7f+2 = 0.010) ( 0-Dy- 6dxz = 0.010) \n", "[C 75] occ = 1.99999 fii = -0.004 ( 2-Cl- 3py = 0.923) ( 0-Dy- 7f-3 = 0.015) ( 0-Dy- 6dxy = 0.010) \n", "[C 76] occ = 1.99999 fii = -0.004 ( 1-Cl- 3py = 0.923) ( 0-Dy- 7f-3 = 0.015) ( 0-Dy- 6dxy = 0.010) \n", "[C 77] occ = 1.99999 fii = -0.003 ( 3-Cl- 3px = 0.917) ( 0-Dy- 7f+3 = 0.015) ( 0-Dy- 6dxy = 0.010) \n", "[C 78] occ = 1.99999 fii = -0.003 ( 4-Cl- 3px = 0.917) ( 0-Dy- 7f+3 = 0.015) ( 0-Dy- 6dxy = 0.010) \n", "[C 79] occ = 1.99999 fii = -0.003 ( 6-Cl- 3px = 0.690) ( 6-Cl- 3py = 0.236) ( 0-Dy- 7f+1 = 0.012) \n", "[C 80] occ = 1.99999 fii = -0.003 ( 5-Cl- 3px = 0.690) ( 5-Cl- 3py = 0.236) ( 0-Dy- 7f+1 = 0.012) \n", "[C 81] occ = 1.99999 fii = 0.120 ( 0-Dy- 4f-1 = 0.410) ( 0-Dy- 4f-3 = 0.246) ( 0-Dy- 4f+1 = 0.214) \n", "[C 82] occ = 1.99999 fii = 0.121 ( 0-Dy- 4f+2 = 0.974) ( 0-Dy- 4f+1 = 0.012) ( 0-Dy- 4f+3 = 0.007) \n", "[A 83] occ = 1.00000 fii = 0.122 ( 0-Dy- 4f-3 = 0.617) ( 0-Dy- 4f-1 = 0.366) ( 4-Cl- 3py = 0.005) \n", "[A 84] occ = 1.00000 fii = 0.122 ( 0-Dy- 4f+0 = 0.983) ( 5-Cl- 3pz = 0.005) ( 6-Cl- 3pz = 0.005) \n", "[A 85] occ = 1.00000 fii = 0.121 ( 0-Dy- 4f+1 = 0.399) ( 0-Dy- 4f+3 = 0.236) ( 0-Dy- 4f-1 = 0.212) \n", "[A 86] occ = 1.00000 fii = 0.122 ( 0-Dy- 4f-2 = 1.000) ( 0-Dy- 6f-2 = 0.000) ( 0-Dy- 5f-2 = 0.000) \n", "[A 87] occ = 1.00000 fii = 0.122 ( 0-Dy- 4f+3 = 0.617) ( 0-Dy- 4f+1 = 0.366) ( 1-Cl- 3px = 0.005) \n", "[V 88] occ = 0.00001 fii = 2.226 ( 0-Dy- 5f+2 = 0.996) ( 2-Cl- 3pz = 0.001) ( 1-Cl- 3pz = 0.001) \n", "[V 89] occ = 0.00001 fii = 1.269 ( 0-Dy- 6s = 0.800) ( 0-Dy- 5s = 0.028) ( 5-Cl- 3s = 0.018) \n", "[V 90] occ = 0.00001 fii = 0.728 ( 2-Cl- 4pz = 0.990) ( 2-Cl- 3pz = 0.004) ( 6-Cl- 3px = 0.001) \n", "[V 91] occ = 0.00001 fii = 0.728 ( 3-Cl- 4pz = 0.990) ( 3-Cl- 3pz = 0.004) ( 6-Cl- 3py = 0.001) \n", "[V 92] occ = 0.00001 fii = 0.728 ( 4-Cl- 4pz = 0.990) ( 4-Cl- 3pz = 0.004) ( 5-Cl- 3py = 0.001) \n", "[V 93] occ = 0.00001 fii = 0.728 ( 1-Cl- 4pz = 0.990) ( 1-Cl- 3pz = 0.004) ( 5-Cl- 3px = 0.001) \n", "[V 94] occ = 0.00001 fii = 0.728 ( 5-Cl- 4py = 0.990) ( 5-Cl- 3py = 0.004) ( 4-Cl- 3pz = 0.001) \n", "[V 95] occ = 0.00001 fii = 0.728 ( 6-Cl- 4py = 0.990) ( 6-Cl- 3py = 0.004) ( 3-Cl- 3pz = 0.001) \n", "[V 96] occ = 0.00001 fii = 0.728 ( 2-Cl- 4py = 0.990) ( 2-Cl- 3py = 0.004) ( 4-Cl- 3px = 0.001) \n", "[V 97] occ = 0.00001 fii = 0.728 ( 1-Cl- 4py = 0.990) ( 1-Cl- 3py = 0.004) ( 3-Cl- 3px = 0.001) \n", "[V 98] occ = 0.00001 fii = 0.728 ( 5-Cl- 4px = 0.990) ( 5-Cl- 3px = 0.004) ( 1-Cl- 3pz = 0.001) \n", "[V 99] occ = 0.00001 fii = 0.728 ( 6-Cl- 4px = 0.990) ( 6-Cl- 3px = 0.004) ( 2-Cl- 3pz = 0.001) \n", "[V 100] occ = 0.00001 fii = 0.728 ( 3-Cl- 4px = 0.990) ( 3-Cl- 3px = 0.004) ( 1-Cl- 3py = 0.001) \n", "[V 101] occ = 0.00001 fii = 0.728 ( 4-Cl- 4px = 0.990) ( 4-Cl- 3px = 0.004) ( 2-Cl- 3py = 0.001) \n", "[V 102] occ = 0.00000 fii = 0.708 ( 0-Dy- 5dz^2 = 0.876) ( 5-Cl- 3pz = 0.025) ( 6-Cl- 3pz = 0.025) \n", "[V 103] occ = 0.00000 fii = 0.708 ( 0-Dy-5dx2-y2 = 0.876) ( 4-Cl- 3py = 0.018) ( 3-Cl- 3py = 0.018) \n", "[V 104] occ = 0.00000 fii = 2.246 ( 0-Dy- 5f-1 = 0.992) ( 5-Cl- 3py = 0.002) ( 6-Cl- 3py = 0.002) \n", "[V 105] occ = 0.00000 fii = 0.682 ( 6-Cl- 4pz = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5pz = 0.008) \n", "[V 106] occ = 0.00000 fii = 0.682 ( 5-Cl- 4pz = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5pz = 0.008) \n", "[V 107] occ = 0.00000 fii = 0.682 ( 4-Cl- 4py = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5py = 0.008) \n", "[V 108] occ = 0.00000 fii = 0.682 ( 1-Cl- 4px = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5px = 0.008) \n", "[V 109] occ = 0.00000 fii = 0.682 ( 2-Cl- 4px = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5px = 0.008) \n", "[V 110] occ = 0.00000 fii = 0.682 ( 3-Cl- 4py = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5py = 0.008) \n", "[V 111] occ = 0.00000 fii = 0.694 ( 0-Dy- 7s = 0.941) ( 5-Cl- 3pz = 0.006) ( 6-Cl- 3pz = 0.006) \n", "[V 112] occ = 0.00000 fii = 0.463 ( 0-Dy- 5dxy = 0.965) ( 4-Cl- 3px = 0.009) ( 2-Cl- 3py = 0.009) \n", "[V 113] occ = 0.00000 fii = 0.463 ( 0-Dy- 5dyz = 0.965) ( 4-Cl- 3pz = 0.009) ( 3-Cl- 3pz = 0.009) \n", "[V 114] occ = 0.00000 fii = 0.463 ( 0-Dy- 5dxz = 0.965) ( 5-Cl- 3px = 0.009) ( 2-Cl- 3pz = 0.009) \n", "[V 115] occ = 0.00000 fii = 1.098 ( 5-Cl- 4s = 0.976) ( 5-Cl- 3s = 0.010) ( 0-Dy- 5pz = 0.005) \n", "[V 116] occ = 0.00000 fii = 1.098 ( 6-Cl- 4s = 0.976) ( 6-Cl- 3s = 0.010) ( 0-Dy- 5pz = 0.005) \n", "[V 117] occ = 0.00000 fii = 1.098 ( 4-Cl- 4s = 0.976) ( 4-Cl- 3s = 0.010) ( 0-Dy- 5py = 0.005) \n", "[V 118] occ = 0.00000 fii = 1.098 ( 2-Cl- 4s = 0.976) ( 2-Cl- 3s = 0.010) ( 0-Dy- 5px = 0.005) \n", "[V 119] occ = 0.00000 fii = 1.098 ( 1-Cl- 4s = 0.976) ( 1-Cl- 3s = 0.010) ( 0-Dy- 5px = 0.005) \n", "[V 120] occ = 0.00000 fii = 1.098 ( 3-Cl- 4s = 0.976) ( 3-Cl- 3s = 0.010) ( 0-Dy- 5py = 0.005) \n", "[V 121] occ = 0.00000 fii = 1.034 ( 0-Dy- 6py = 0.848) ( 4-Cl- 3s = 0.036) ( 3-Cl- 3s = 0.036) \n", "[V 122] occ = 0.00000 fii = 1.034 ( 0-Dy- 6px = 0.848) ( 1-Cl- 3s = 0.036) ( 2-Cl- 3s = 0.036) \n", "[V 123] occ = 0.00000 fii = 1.034 ( 0-Dy- 6pz = 0.848) ( 5-Cl- 3s = 0.036) ( 6-Cl- 3s = 0.036) \n", "[V 124] occ = 0.00000 fii = 2.260 ( 0-Dy- 5f-3 = 0.990) ( 1-Cl- 3py = 0.002) ( 2-Cl- 3py = 0.002) \n", "[V 125] occ = 0.00000 fii = 2.246 ( 0-Dy- 5f+1 = 0.992) ( 5-Cl- 3px = 0.002) ( 6-Cl- 3px = 0.002) \n", "[V 126] occ = 0.00000 fii = 1.986 ( 0-Dy- 8s = 0.973) ( 5-Cl- 3pz = 0.004) ( 6-Cl- 3pz = 0.004) \n", "[V 127] occ = 0.00000 fii = 6.040 ( 0-Dy- 9s = 0.991) ( 1-Cl- 3s = 0.001) ( 6-Cl- 3s = 0.001) \n", "[V 128] occ = 0.00000 fii = 2.260 ( 0-Dy- 5f+3 = 0.990) ( 4-Cl- 3px = 0.002) ( 3-Cl- 3px = 0.002) \n", "[V 129] occ = 0.00000 fii = 1.921 ( 0-Dy- 7px = 0.944) ( 2-Cl- 3s = 0.019) ( 1-Cl- 3s = 0.019) \n", "[V 130] occ = 0.00000 fii = 1.921 ( 0-Dy- 7py = 0.944) ( 3-Cl- 3s = 0.019) ( 4-Cl- 3s = 0.019) \n", "[V 131] occ = 0.00000 fii = 1.921 ( 0-Dy- 7pz = 0.944) ( 5-Cl- 3s = 0.019) ( 6-Cl- 3s = 0.019) \n", "[V 132] occ = 0.00000 fii = 4.197 ( 0-Dy- 8px = 0.969) ( 2-Cl- 3px = 0.007) ( 1-Cl- 3px = 0.007) \n", "[V 133] occ = 0.00000 fii = 4.197 ( 0-Dy- 8py = 0.969) ( 3-Cl- 3py = 0.007) ( 4-Cl- 3py = 0.007) \n", "[V 134] occ = 0.00000 fii = 4.197 ( 0-Dy- 8pz = 0.969) ( 5-Cl- 3pz = 0.007) ( 6-Cl- 3pz = 0.007) \n", "[V 135] occ = 0.00000 fii = 3.403 ( 0-Dy- 6f+2 = 0.978) ( 2-Cl- 3pz = 0.005) ( 4-Cl- 3pz = 0.005) \n", "[V 136] occ = 0.00000 fii = 3.595 ( 0-Dy- 7dxz = 0.971) ( 5-Cl- 3px = 0.007) ( 1-Cl- 3pz = 0.007) \n", "[V 137] occ = 0.00000 fii = 3.595 ( 0-Dy- 7dxy = 0.971) ( 1-Cl- 3py = 0.007) ( 3-Cl- 3px = 0.007) \n", "[V 138] occ = 0.00000 fii = 3.595 ( 0-Dy- 7dyz = 0.971) ( 5-Cl- 3py = 0.007) ( 4-Cl- 3pz = 0.007) \n", "[V 139] occ = 0.00000 fii = 8.178 ( 0-Dy- 9px = 0.974) ( 2-Cl- 3px = 0.011) ( 1-Cl- 3px = 0.011) \n", "[V 140] occ = 0.00000 fii = 8.178 ( 0-Dy- 9py = 0.974) ( 3-Cl- 3py = 0.011) ( 4-Cl- 3py = 0.011) \n", "[V 141] occ = 0.00000 fii = 8.178 ( 0-Dy- 9pz = 0.974) ( 5-Cl- 3pz = 0.011) ( 6-Cl- 3pz = 0.011) \n", "[V 142] occ = 0.00000 fii = 6.337 ( 0-Dy- 7f+2 = 0.958) ( 4-Cl- 3pz = 0.010) ( 2-Cl- 3pz = 0.010) \n", "[V 143] occ = 0.00000 fii = 3.363 ( 0-Dy- 6f-1 = 0.965) ( 5-Cl- 3py = 0.009) ( 6-Cl- 3py = 0.009) \n", "[V 144] occ = 0.00000 fii = 4.101 ( 0-Dy-7dx2-y2 = 0.936) ( 3-Cl- 3s = 0.014) ( 4-Cl- 3s = 0.014) \n", "[V 145] occ = 0.00000 fii = 4.101 ( 0-Dy- 7dz^2 = 0.936) ( 5-Cl- 3s = 0.018) ( 6-Cl- 3s = 0.018) \n", "[V 146] occ = 0.00000 fii = 3.336 ( 0-Dy- 6f-3 = 0.957) ( 1-Cl- 3py = 0.008) ( 2-Cl- 3py = 0.008) \n", "[V 147] occ = 0.00000 fii = 6.748 ( 0-Dy- 7f-1 = 0.943) ( 5-Cl- 3py = 0.017) ( 6-Cl- 3py = 0.017) \n", "[V 148] occ = 0.00000 fii = 6.748 ( 0-Dy- 7f+1 = 0.943) ( 5-Cl- 3px = 0.017) ( 6-Cl- 3px = 0.017) \n", "[V 149] occ = 0.00000 fii = 3.363 ( 0-Dy- 6f+1 = 0.965) ( 5-Cl- 3px = 0.009) ( 6-Cl- 3px = 0.009) \n", "[V 150] occ = 0.00000 fii = 7.022 ( 0-Dy- 7f-3 = 0.933) ( 1-Cl- 3py = 0.016) ( 2-Cl- 3py = 0.016) \n", "[V 151] occ = 0.00000 fii = 3.336 ( 0-Dy- 6f+3 = 0.957) ( 4-Cl- 3px = 0.008) ( 3-Cl- 3px = 0.008) \n", "[V 152] occ = 0.00000 fii = 7.022 ( 0-Dy- 7f+3 = 0.933) ( 3-Cl- 3px = 0.016) ( 4-Cl- 3px = 0.016) \n", "[V 153] occ = 0.00000 fii = 1.466 ( 0-Dy- 6dz^2 = 0.882) ( 5-Cl- 3s = 0.028) ( 6-Cl- 3s = 0.028) \n", "[V 154] occ = 0.00000 fii = 1.466 ( 0-Dy-6dx2-y2 = 0.882) ( 2-Cl- 3s = 0.021) ( 1-Cl- 3s = 0.021) \n", "[V 155] occ = 0.00000 fii = 2.280 ( 0-Dy- 5f+0 = 0.986) ( 6-Cl- 3pz = 0.003) ( 5-Cl- 3pz = 0.003) \n", "[V 156] occ = 0.00000 fii = 3.296 ( 0-Dy- 6f+0 = 0.945) ( 6-Cl- 3s = 0.012) ( 5-Cl- 3s = 0.012) \n", "[V 157] occ = 0.00000 fii = 1.134 ( 0-Dy- 6dxy = 0.958) ( 4-Cl- 3px = 0.010) ( 2-Cl- 3py = 0.010) \n", "[V 158] occ = 0.00000 fii = 1.134 ( 0-Dy- 6dxz = 0.958) ( 5-Cl- 3px = 0.010) ( 2-Cl- 3pz = 0.010) \n", "[V 159] occ = 0.00000 fii = 1.134 ( 0-Dy- 6dyz = 0.958) ( 4-Cl- 3pz = 0.010) ( 3-Cl- 3pz = 0.010) \n", "[V 160] occ = 0.00000 fii = 7.433 ( 0-Dy- 7f+0 = 0.919) ( 6-Cl- 3s = 0.022) ( 5-Cl- 3s = 0.022) \n", "[V 161] occ = 0.00000 fii = 3.642 ( 0-Dy- 6f-2 = 1.000) ( 0-Dy- 4f-2 = 0.000) ( 0-Dy- 5f-2 = 0.000) \n", "[V 162] occ = 0.00000 fii = 5.314 ( 0-Dy- 7f-2 = 1.000) ( 0-Dy- 4f-2 = 0.000) ( 0-Dy- 6f-2 = 0.000) \n", "[V 163] occ = -0.00000 fii = 2.207 ( 0-Dy- 5f-2 = 1.000) ( 0-Dy- 4f-2 = 0.000) ( 0-Dy- 6f-2 = 0.000) \n", " [ 0] occ = 2.00000 | (0-Dy-1s = 1.000) (0-Dy-4dxy = 0.000) (0-Dy-4dyz = 0.000) \n", " [ 1] occ = 2.00000 | (4-Cl-1s = 0.570) (4-Cl-2py = 0.304) (4-Cl-2pz = 0.089) \n", " [ 2] occ = 2.00000 | (6-Cl-2px = 0.699) (6-Cl-2py = 0.256) (6-Cl-1s = 0.041) \n", " [ 3] occ = 2.00000 | (5-Cl-1s = 0.525) (5-Cl-2pz = 0.304) (5-Cl-2py = 0.092) \n", " [ 4] occ = 2.00000 | (4-Cl-2px = 0.819) (4-Cl-2pz = 0.177) (4-Cl-1s = 0.002) \n", " [ 5] occ = 2.00000 | (1-Cl-2py = 0.629) (1-Cl-2pz = 0.366) (1-Cl-1s = 0.003) \n", " [ 6] occ = 2.00000 | (2-Cl-2py = 0.979) (2-Cl-1s = 0.011) (2-Cl-2pz = 0.008) \n", " [ 7] occ = 2.00000 | (5-Cl-2px = 0.741) (5-Cl-1s = 0.167) (5-Cl-2py = 0.085) \n", " [ 8] occ = 2.00000 | (3-Cl-2px = 0.656) (3-Cl-2pz = 0.320) (3-Cl-1s = 0.022) \n", " [ 9] occ = 2.00000 | (2-Cl-2pz = 0.989) (2-Cl-2py = 0.007) (2-Cl-1s = 0.002) \n", " [ 10] occ = 2.00000 | (6-Cl-2py = 0.741) (6-Cl-2px = 0.230) (6-Cl-1s = 0.026) \n", " [ 11] occ = 2.00000 | (5-Cl-2py = 0.798) (5-Cl-2px = 0.160) (5-Cl-1s = 0.039) \n", " [ 12] occ = 2.00000 | (4-Cl-2pz = 0.713) (4-Cl-1s = 0.141) (4-Cl-2px = 0.138) \n", " [ 13] occ = 2.00000 | (3-Cl-2pz = 0.531) (3-Cl-1s = 0.292) (3-Cl-2px = 0.164) \n", " [ 14] occ = 2.00000 | (1-Cl-2pz = 0.404) (1-Cl-1s = 0.305) (1-Cl-2py = 0.277) \n", " [ 15] occ = 2.00000 | (3-Cl-1s = 0.647) (3-Cl-2px = 0.179) (3-Cl-2pz = 0.148) \n", " [ 16] occ = 2.00000 | (0-Dy-3pz = 0.418) (0-Dy-3dz^2 = 0.135) (0-Dy-3py = 0.114) \n", " [ 17] occ = 2.00000 | (6-Cl-1s = 0.894) (6-Cl-2px = 0.069) (6-Cl-2pz = 0.028) \n", " [ 18] occ = 2.00000 | (2-Cl-1s = 0.948) (2-Cl-2px = 0.030) (2-Cl-2py = 0.013) \n", " [ 19] occ = 2.00000 | (1-Cl-1s = 0.665) (1-Cl-2pz = 0.227) (1-Cl-2py = 0.092) \n", " [ 20] occ = 2.00000 | (0-Dy-2pz = 0.321) (0-Dy-4px = 0.124) (0-Dy-3dyz = 0.109) \n", " [ 21] occ = 2.00000 | (0-Dy-2py = 0.210) (0-Dy-2s = 0.201) (0-Dy-3dxy = 0.179) \n", " [ 22] occ = 2.00000 | (0-Dy-3px = 0.276) (0-Dy-3py = 0.246) (0-Dy-4py = 0.197) \n", " [ 23] occ = 2.00000 | (0-Dy-3dx2-y2 = 0.243) (0-Dy-4px = 0.189) (0-Dy-3dyz = 0.082) \n", " [ 24] occ = 2.00000 | (0-Dy-2pz = 0.244) (0-Dy-3dyz = 0.212) (0-Dy-2py = 0.136) \n", " [ 25] occ = 2.00000 | (0-Dy-3dx2-y2 = 0.387) (0-Dy-3dxy = 0.134) (0-Dy-2py = 0.086) \n", " [ 26] occ = 2.00000 | (0-Dy-2s = 0.491) (0-Dy-3dxy = 0.116) (0-Dy-3dz^2 = 0.073) \n", " [ 27] occ = 2.00000 | (0-Dy-3s = 0.370) (0-Dy-2px = 0.114) (0-Dy-4s = 0.113) \n", " [ 28] occ = 2.00000 | (0-Dy-2pz = 0.138) (0-Dy-3px = 0.124) (0-Dy-3dyz = 0.094) \n", " [ 29] occ = 2.00000 | (0-Dy-2px = 0.241) (0-Dy-3px = 0.115) (0-Dy-3py = 0.107) \n", " [ 30] occ = 2.00000 | (0-Dy-4py = 0.214) (0-Dy-4pz = 0.192) (0-Dy-3pz = 0.183) \n", " [ 31] occ = 2.00000 | (1-Cl-2px = 0.931) (1-Cl-2s = 0.051) (1-Cl-1s = 0.009) \n", " [ 32] occ = 2.00000 | (3-Cl-2py = 0.918) (3-Cl-2s = 0.053) (3-Cl-1s = 0.022) \n", " [ 33] occ = 2.00000 | (6-Cl-2pz = 0.918) (6-Cl-2s = 0.053) (6-Cl-1s = 0.022) \n", " [ 34] occ = 2.00000 | (2-Cl-2px = 0.918) (2-Cl-2s = 0.053) (2-Cl-1s = 0.022) \n", " [ 35] occ = 2.00000 | (0-Dy-3dz^2 = 0.334) (0-Dy-3dxy = 0.097) (0-Dy-3dyz = 0.096) \n", " [ 36] occ = 2.00000 | (0-Dy-4pz = 0.273) (0-Dy-3py = 0.152) (0-Dy-2px = 0.149) \n", " [ 37] occ = 2.00000 | (0-Dy-3dxz = 0.508) (0-Dy-3dyz = 0.131) (0-Dy-4dyz = 0.097) \n", " [ 38] occ = 2.00000 | (0-Dy-4px = 0.268) (0-Dy-2px = 0.139) (0-Dy-3s = 0.139) \n", " [ 39] occ = 2.00000 | (4-Cl-2py = 0.638) (4-Cl-1s = 0.269) (4-Cl-2s = 0.057) \n", " [ 40] occ = 2.00000 | (0-Dy-4s = 0.242) (0-Dy-4py = 0.195) (0-Dy-3s = 0.085) \n", " [ 41] occ = 2.00000 | (0-Dy-4dxy = 0.584) (0-Dy-2py = 0.136) (0-Dy-3s = 0.095) \n", " [ 42] occ = 2.00000 | (0-Dy-4dyz = 0.376) (0-Dy-4dxz = 0.166) (0-Dy-3dxy = 0.108) \n", " [ 43] occ = 2.00000 | (0-Dy-4dxz = 0.468) (0-Dy-4dyz = 0.324) (0-Dy-4dxy = 0.040) \n", " [ 44] occ = 2.00000 | (0-Dy-4dx2-y2 = 0.654) (0-Dy-4dz^2 = 0.278) (0-Dy-3dx2-y2 = 0.027) \n", " [ 45] occ = 2.00000 | (0-Dy-4dz^2 = 0.666) (0-Dy-4dx2-y2 = 0.297) (0-Dy-3dz^2 = 0.024) \n", " [ 46] occ = 2.00000 | (5-Cl-2pz = 0.376) (5-Cl-2s = 0.338) (5-Cl-1s = 0.135) \n", " [ 47] occ = 2.00000 | (5-Cl-2s = 0.348) (5-Cl-2pz = 0.312) (5-Cl-3s = 0.182) \n", " [ 48] occ = 2.00000 | (2-Cl-2s = 0.628) (2-Cl-3s = 0.288) (2-Cl-2px = 0.049) \n", " [ 49] occ = 2.00000 | (4-Cl-2s = 0.628) (4-Cl-3s = 0.288) (4-Cl-2py = 0.049) \n", " [ 50] occ = 2.00000 | (6-Cl-2s = 0.628) (6-Cl-3s = 0.288) (6-Cl-2pz = 0.049) \n", " [ 51] occ = 2.00000 | (3-Cl-2s = 0.628) (3-Cl-3s = 0.288) (3-Cl-2py = 0.049) \n", " [ 52] occ = 2.00000 | (1-Cl-2s = 0.628) (1-Cl-3s = 0.288) (1-Cl-2px = 0.049) \n", " [ 53] occ = 2.00000 | (0-Dy-5py = 1.017) (0-Dy-4py = 0.004) (3-Cl-3py = 0.003) \n", " [ 54] occ = 2.00000 | (0-Dy-5pz = 1.013) (0-Dy-5s = 0.006) (0-Dy-4pz = 0.004) \n", " [ 55] occ = 2.00000 | (0-Dy-5px = 0.510) (0-Dy-5s = 0.473) (0-Dy-4s = 0.026) \n", " [ 56] occ = 2.00000 | (0-Dy-5px = 0.509) (0-Dy-5s = 0.473) (0-Dy-4s = 0.026) \n", " [ 57] occ = 2.00000 | (1-Cl-3s = 0.453) (1-Cl-2s = 0.279) (1-Cl-3px = 0.254) \n", " [ 58] occ = 2.00000 | (3-Cl-3s = 0.453) (3-Cl-2s = 0.279) (3-Cl-3py = 0.254) \n", " [ 59] occ = 2.00000 | (6-Cl-3s = 0.453) (6-Cl-2s = 0.279) (6-Cl-3pz = 0.254) \n", " [ 60] occ = 2.00000 | (2-Cl-3s = 0.453) (2-Cl-2s = 0.279) (2-Cl-3px = 0.254) \n", " [ 61] occ = 2.00000 | (4-Cl-3s = 0.453) (4-Cl-2s = 0.279) (4-Cl-3py = 0.254) \n", " [ 62] occ = 2.00000 | (5-Cl-3s = 0.454) (5-Cl-2s = 0.277) (5-Cl-3pz = 0.254) \n", " [ 63] occ = 2.00000 | (1-Cl-3px = 0.678) (1-Cl-3s = 0.224) (1-Cl-2s = 0.030) \n", " [ 64] occ = 2.00000 | (6-Cl-3pz = 0.678) (6-Cl-3s = 0.224) (6-Cl-2s = 0.030) \n", " [ 65] occ = 2.00000 | (2-Cl-3px = 0.678) (2-Cl-3s = 0.224) (2-Cl-2s = 0.030) \n", " [ 66] occ = 2.00000 | (4-Cl-3py = 0.678) (4-Cl-3s = 0.224) (4-Cl-2s = 0.030) \n", " [ 67] occ = 2.00000 | (5-Cl-3pz = 0.678) (5-Cl-3s = 0.224) (5-Cl-2s = 0.030) \n", " [ 68] occ = 2.00000 | (3-Cl-3py = 0.678) (3-Cl-3s = 0.224) (3-Cl-2s = 0.030) \n", " [ 69] occ = 1.99999 | (4-Cl-3pz = 0.969) (4-Cl-3px = 0.009) (4-Cl-2pz = 0.001) \n", " [ 70] occ = 1.99999 | (5-Cl-3py = 0.729) (5-Cl-3px = 0.250) (5-Cl-2py = 0.001) \n", " [ 71] occ = 1.99999 | (3-Cl-3pz = 0.969) (3-Cl-3px = 0.009) (3-Cl-2pz = 0.001) \n", " [ 72] occ = 1.99999 | (6-Cl-3py = 0.729) (6-Cl-3px = 0.250) (0-Dy-5dyz = 0.001) \n", " [ 73] occ = 1.99999 | (2-Cl-3pz = 0.975) (2-Cl-3py = 0.003) (2-Cl-2pz = 0.001) \n", " [ 74] occ = 1.99999 | (1-Cl-3pz = 0.975) (1-Cl-3py = 0.003) (1-Cl-2pz = 0.001) \n", " [ 75] occ = 1.99999 | (2-Cl-3py = 0.975) (2-Cl-3pz = 0.003) (0-Dy-5dxy = 0.001) \n", " [ 76] occ = 1.99999 | (1-Cl-3py = 0.975) (1-Cl-3pz = 0.003) (0-Dy-5dxy = 0.001) \n", " [ 77] occ = 1.99999 | (3-Cl-3px = 0.968) (3-Cl-3pz = 0.009) (0-Dy-5dxy = 0.001) \n", " [ 78] occ = 1.99999 | (4-Cl-3px = 0.968) (4-Cl-3pz = 0.009) (0-Dy-5dxy = 0.001) \n", " [ 79] occ = 1.99999 | (6-Cl-3px = 0.728) (6-Cl-3py = 0.250) (0-Dy-5dxz = 0.001) \n", " [ 80] occ = 1.99999 | (5-Cl-3px = 0.728) (5-Cl-3py = 0.249) (0-Dy-5dxz = 0.001) \n", " * [ 81] occ = 1.99999 | (0-Dy-4f-1 = 0.410) (0-Dy-4f-3 = 0.246) (0-Dy-4f+1 = 0.214) \n", " * [ 82] occ = 1.99999 | (0-Dy-4f+2 = 0.975) (0-Dy-4f+1 = 0.012) (0-Dy-4f+3 = 0.007) \n", " * [ 83] occ = 1.00000 | (0-Dy-4f-3 = 0.620) (0-Dy-4f-1 = 0.368) (4-Cl-3py = 0.007) \n", " * [ 84] occ = 1.00000 | (0-Dy-4f+0 = 0.989) (5-Cl-3pz = 0.007) (6-Cl-3pz = 0.007) \n", " * [ 85] occ = 1.00000 | (0-Dy-4f+1 = 0.400) (0-Dy-4f+3 = 0.236) (0-Dy-4f-1 = 0.212) \n", " * [ 86] occ = 1.00000 | (0-Dy-4f-2 = 1.000) (0-Dy-6f-2 = 0.000) (0-Dy-5f-2 = 0.000) \n", " * [ 87] occ = 1.00000 | (0-Dy-4f+3 = 0.620) (0-Dy-4f+1 = 0.368) (1-Cl-3px = 0.007) \n", " [ 88] occ = 0.00001 | (0-Dy-5f+2 = 1.026) (1-Cl-3pz = 0.005) (2-Cl-3pz = 0.005) \n", " [ 89] occ = 0.00001 | (0-Dy-6s = 19.659) (0-Dy-5s = 2.301) (5-Cl-3s = 0.620) \n", " [ 90] occ = 0.00001 | (2-Cl-4pz = 1.531) (0-Dy-6pz = 0.066) (2-Cl-3pz = 0.054) \n", " [ 91] occ = 0.00001 | (3-Cl-4pz = 1.531) (0-Dy-6pz = 0.066) (3-Cl-3pz = 0.054) \n", " [ 92] occ = 0.00001 | (4-Cl-4pz = 1.531) (0-Dy-6pz = 0.066) (4-Cl-3pz = 0.054) \n", " [ 93] occ = 0.00001 | (1-Cl-4pz = 1.531) (0-Dy-6pz = 0.066) (1-Cl-3pz = 0.054) \n", " [ 94] occ = 0.00001 | (5-Cl-4py = 1.531) (0-Dy-6py = 0.066) (5-Cl-3py = 0.054) \n", " [ 95] occ = 0.00001 | (6-Cl-4py = 1.531) (0-Dy-6py = 0.066) (6-Cl-3py = 0.054) \n", " [ 96] occ = 0.00001 | (2-Cl-4py = 1.531) (0-Dy-6py = 0.066) (2-Cl-3py = 0.054) \n", " [ 97] occ = 0.00001 | (1-Cl-4py = 1.531) (0-Dy-6py = 0.066) (1-Cl-3py = 0.054) \n", " [ 98] occ = 0.00001 | (5-Cl-4px = 1.531) (0-Dy-6px = 0.066) (5-Cl-3px = 0.054) \n", " [ 99] occ = 0.00001 | (6-Cl-4px = 1.531) (0-Dy-6px = 0.066) (6-Cl-3px = 0.054) \n", " [100] occ = 0.00001 | (3-Cl-4px = 1.531) (0-Dy-6px = 0.066) (3-Cl-3px = 0.054) \n", " [101] occ = 0.00001 | (4-Cl-4px = 1.531) (0-Dy-6px = 0.066) (4-Cl-3px = 0.054) \n", " [102] occ = 0.00000 | (0-Dy-5dz^2 = 2.427) (0-Dy-6dz^2 = 0.539) (5-Cl-3s = 0.417) \n", " [103] occ = 0.00000 | (0-Dy-5dx2-y2 = 2.427) (0-Dy-6dx2-y2 = 0.539) (4-Cl-3s = 0.313) \n", " [104] occ = 0.00000 | (0-Dy-5f-1 = 1.058) (3-Cl-3s = 0.022) (4-Cl-3s = 0.022) \n", " [105] occ = 0.00000 | (6-Cl-4pz = 1.910) (0-Dy-6s = 0.208) (0-Dy-6pz = 0.196) \n", " [106] occ = 0.00000 | (5-Cl-4pz = 1.910) (0-Dy-6s = 0.208) (0-Dy-6pz = 0.196) \n", " [107] occ = 0.00000 | (4-Cl-4py = 1.910) (0-Dy-6s = 0.208) (0-Dy-6py = 0.196) \n", " [108] occ = 0.00000 | (1-Cl-4px = 1.910) (0-Dy-6s = 0.208) (0-Dy-6px = 0.196) \n", " [109] occ = 0.00000 | (2-Cl-4px = 1.910) (0-Dy-6s = 0.208) (0-Dy-6px = 0.196) \n", " [110] occ = 0.00000 | (3-Cl-4py = 1.910) (0-Dy-6s = 0.208) (0-Dy-6py = 0.196) \n", " [111] occ = 0.00000 | (0-Dy-7s = 1.663) (0-Dy-5s = 0.090) (0-Dy-6s = 0.054) \n", " [112] occ = 0.00000 | (0-Dy-5dxy = 1.236) (4-Cl-3px = 0.038) (2-Cl-3py = 0.038) \n", " [113] occ = 0.00000 | (0-Dy-5dyz = 1.236) (4-Cl-3pz = 0.038) (3-Cl-3pz = 0.038) \n", " [114] occ = 0.00000 | (0-Dy-5dxz = 1.236) (5-Cl-3px = 0.038) (2-Cl-3pz = 0.038) \n", " [115] occ = 0.00000 | (5-Cl-4s = 3.066) (5-Cl-3s = 0.934) (0-Dy-6pz = 0.871) \n", " [116] occ = 0.00000 | (6-Cl-4s = 3.066) (6-Cl-3s = 0.934) (0-Dy-6pz = 0.871) \n", " [117] occ = 0.00000 | (4-Cl-4s = 3.066) (4-Cl-3s = 0.934) (0-Dy-6py = 0.871) \n", " [118] occ = 0.00000 | (2-Cl-4s = 3.066) (2-Cl-3s = 0.934) (0-Dy-6px = 0.871) \n", " [119] occ = 0.00000 | (1-Cl-4s = 3.066) (1-Cl-3s = 0.934) (0-Dy-6px = 0.871) \n", " [120] occ = 0.00000 | (3-Cl-4s = 3.066) (3-Cl-3s = 0.934) (0-Dy-6py = 0.871) \n", " [121] occ = 0.00000 | (0-Dy-6py = 9.853) (4-Cl-3s = 1.899) (3-Cl-3s = 1.899) \n", " [122] occ = 0.00000 | (0-Dy-6px = 9.853) (1-Cl-3s = 1.899) (2-Cl-3s = 1.899) \n", " [123] occ = 0.00000 | (0-Dy-6pz = 9.853) (5-Cl-3s = 1.899) (6-Cl-3s = 1.899) \n", " [124] occ = 0.00000 | (0-Dy-5f-3 = 1.080) (3-Cl-3s = 0.037) (4-Cl-3s = 0.037) \n", " [125] occ = 0.00000 | (0-Dy-5f+1 = 1.058) (1-Cl-3s = 0.022) (2-Cl-3s = 0.022) \n", " [126] occ = 0.00000 | (0-Dy-8s = 1.416) (0-Dy-6s = 0.290) (0-Dy-5s = 0.079) \n", " [127] occ = 0.00000 | (0-Dy-9s = 1.182) (0-Dy-6s = 0.241) (0-Dy-5s = 0.052) \n", " [128] occ = 0.00000 | (0-Dy-5f+3 = 1.080) (2-Cl-3s = 0.037) (1-Cl-3s = 0.037) \n", " [129] occ = 0.00000 | (0-Dy-7px = 3.006) (0-Dy-6px = 1.406) (2-Cl-3s = 0.696) \n", " [130] occ = 0.00000 | (0-Dy-7py = 3.006) (0-Dy-6py = 1.406) (3-Cl-3s = 0.696) \n", " [131] occ = 0.00000 | (0-Dy-7pz = 3.006) (0-Dy-6pz = 1.406) (6-Cl-3s = 0.696) \n", " [132] occ = 0.00000 | (0-Dy-8px = 1.480) (0-Dy-6px = 0.177) (2-Cl-3s = 0.108) \n", " [133] occ = 0.00000 | (0-Dy-8py = 1.480) (0-Dy-6py = 0.177) (3-Cl-3s = 0.108) \n", " [134] occ = 0.00000 | (0-Dy-8pz = 1.480) (0-Dy-6pz = 0.177) (6-Cl-3s = 0.108) \n", " [135] occ = 0.00000 | (0-Dy-6f+2 = 1.164) (4-Cl-3pz = 0.031) (2-Cl-3pz = 0.031) \n", " [136] occ = 0.00000 | (0-Dy-7dxz = 1.406) (5-Cl-3px = 0.050) (1-Cl-3pz = 0.050) \n", " [137] occ = 0.00000 | (0-Dy-7dxy = 1.406) (1-Cl-3py = 0.050) (3-Cl-3px = 0.050) \n", " [138] occ = 0.00000 | (0-Dy-7dyz = 1.406) (5-Cl-3py = 0.050) (4-Cl-3pz = 0.050) \n", " [139] occ = 0.00000 | (0-Dy-9px = 1.273) (2-Cl-3px = 0.069) (1-Cl-3px = 0.069) \n", " [140] occ = 0.00000 | (0-Dy-9py = 1.273) (3-Cl-3py = 0.069) (4-Cl-3py = 0.069) \n", " [141] occ = 0.00000 | (0-Dy-9pz = 1.273) (5-Cl-3pz = 0.069) (6-Cl-3pz = 0.069) \n", " [142] occ = 0.00000 | (0-Dy-7f+2 = 1.349) (4-Cl-3pz = 0.062) (2-Cl-3pz = 0.062) \n", " [143] occ = 0.00000 | (0-Dy-6f-1 = 1.299) (3-Cl-3s = 0.102) (4-Cl-3s = 0.102) \n", " [144] occ = 0.00000 | (0-Dy-7dx2-y2 = 1.896) (0-Dy-6dx2-y2 = 0.314) (3-Cl-3s = 0.256) \n", " [145] occ = 0.00000 | (0-Dy-7dz^2 = 1.896) (6-Cl-3s = 0.341) (5-Cl-3s = 0.341) \n", " [146] occ = 0.00000 | (0-Dy-6f-3 = 1.393) (3-Cl-3s = 0.170) (4-Cl-3s = 0.170) \n", " [147] occ = 0.00000 | (0-Dy-7f-1 = 1.518) (3-Cl-3s = 0.148) (4-Cl-3s = 0.148) \n", " [148] occ = 0.00000 | (0-Dy-7f+1 = 1.518) (1-Cl-3s = 0.148) (2-Cl-3s = 0.148) \n", " [149] occ = 0.00000 | (0-Dy-6f+1 = 1.299) (1-Cl-3s = 0.102) (2-Cl-3s = 0.102) \n", " [150] occ = 0.00000 | (0-Dy-7f-3 = 1.636) (3-Cl-3s = 0.247) (4-Cl-3s = 0.247) \n", " [151] occ = 0.00000 | (0-Dy-6f+3 = 1.393) (2-Cl-3s = 0.170) (1-Cl-3s = 0.170) \n", " [152] occ = 0.00000 | (0-Dy-7f+3 = 1.636) (1-Cl-3s = 0.247) (2-Cl-3s = 0.247) \n", " [153] occ = 0.00000 | (0-Dy-6dz^2 = 3.625) (5-Cl-3s = 0.711) (6-Cl-3s = 0.711) \n", " [154] occ = 0.00000 | (0-Dy-6dx2-y2 = 3.625) (1-Cl-3s = 0.533) (3-Cl-3s = 0.533) \n", " [155] occ = 0.00000 | (0-Dy-5f+0 = 1.113) (6-Cl-3s = 0.059) (5-Cl-3s = 0.059) \n", " [156] occ = 0.00000 | (0-Dy-6f+0 = 1.540) (6-Cl-3s = 0.272) (5-Cl-3s = 0.272) \n", " [157] occ = 0.00000 | (0-Dy-6dxy = 1.595) (4-Cl-3px = 0.069) (2-Cl-3py = 0.069) \n", " [158] occ = 0.00000 | (0-Dy-6dxz = 1.595) (5-Cl-3px = 0.069) (2-Cl-3pz = 0.069) \n", " [159] occ = 0.00000 | (0-Dy-6dyz = 1.595) (4-Cl-3pz = 0.069) (3-Cl-3pz = 0.069) \n", " [160] occ = 0.00000 | (0-Dy-7f+0 = 1.822) (6-Cl-3s = 0.395) (5-Cl-3s = 0.395) \n", " [161] occ = 0.00000 | (0-Dy-6f-2 = 1.000) (0-Dy-4f-2 = 0.000) (0-Dy-5f-2 = 0.000) \n", " [162] occ = 0.00000 | (0-Dy-7f-2 = 1.000) (0-Dy-4f-2 = 0.000) (0-Dy-6f-2 = 0.000) \n", " [163] occ =-0.00000 | (0-Dy-5f-2 = 1.000) (0-Dy-4f-2 = 0.000) (0-Dy-6f-2 = 0.000) \n", "cas list = [81, 82, 83, 84, 85, 86, 87]\n", "split localization at 0.1 ~ 1.9\n", "active occ = 8.999985635920426 [1.99999282 1.99999282 1. 1. 1. 1.\n", " 1. ]\n", "low orbs = []\n", "\n", "[pm_loc_kernel]\n", " mocoeff.shape= (164, 0)\n", " tol= 1e-06\n", " maxcycle= 1000\n", " partition= 7 \\n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]\n", " initial funval = 0.0\n", "icycle= 0 delta= 0.0 fun= 0.0\n", "CONG: PMloc converged!\n", "mid orbs = [2 3 4 5 6]\n", "\n", "[pm_loc_kernel]\n", " mocoeff.shape= (164, 5)\n", " tol= 1e-06\n", " maxcycle= 1000\n", " partition= 7 \\n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]\n", " initial funval = 4.9060231169123165\n", "icycle= 0 delta= 2.921607285039791e-11 fun= 4.906023116941532\n", "CONG: PMloc converged!\n", "high orbs = [0 1]\n", "\n", "[pm_loc_kernel]\n", " mocoeff.shape= (164, 2)\n", " tol= 1e-06\n", " maxcycle= 1000\n", " partition= 7 \\n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]\n", " initial funval = 2.0002973634558763\n", "icycle= 0 delta= 4.1152794603266643e-19 fun= 2.0002973634558763\n", "CONG: PMloc converged!\n", "NACTORB = 7 NACTELEC = 9 NCORE = 81\n", " ** Mulliken atomic charges ( Nelec_alpha | Nelec_beta ) magnetism **\n", "charge of 0Dy = -5.18560 ( 36.66128 34.52432 ) 2.13696\n", "charge of 1Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717\n", "charge of 2Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717\n", "charge of 3Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717\n", "charge of 4Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717\n", "charge of 5Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717\n", "charge of 6Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717\n" ] } ], "source": [ "b = 2.72\n", "coords = [[\"Dy\", [0, 0, 0]]] + [[\"Cl\", [0] * p + [i] + [0] * (2 - p)] for p in [0, 1, 2] for i in [-b, b]]\n", "mol = gto.M(atom=coords, basis={\"Dy\": \"ano@9s8p5d4f\", \"Cl\": \"ano@4s3p\"}, verbose=3, spin=5, charge=-3)\n", "print('basis = dz nelec = %d nao = %d' % (mol.nelectron, mol.nao))\n", "\n", "mf = scf.UKS(mol).x2c()\n", "mf = b2scf.smearing_(mf, sigma=0.2, method=\"fermi\", fit_spin=True)\n", "mf.xc = \"bp86\"\n", "mf.verbose = 4\n", "\n", "dm0 = b2scf.get_metal_init_guess(mol, orb=\"4f\", atom_idxs=[0], coupling=\"+\", atomic_spin=5)\n", "mf.kernel(dm0=dm0)\n", "dmao = np.einsum('yij->ij', mf.make_rdm1(), optimize=True)\n", "\n", "lo_coeff, lo_occ, lo_energy = b2mcscf.get_uno(mf)\n", "selected = b2mcscf.select_active_space(mol, lo_coeff, lo_occ, ao_labels=[\"Dy-4f\"], atom_order=[0])\n", "lo_coeff, lo_occ, lo_energy, nactorb, nactelec = b2mcscf.sort_orbitals(mol, lo_coeff,\n", " lo_occ, lo_energy, cas_list=selected, do_loc=True, split_low=0.1, split_high=1.9)\n", "\n", "b2scf.mulliken_pop_dmao(mol, mf.make_rdm1())\n", "\n", "mf = scf.RHF(mol).x2c()\n", "mf.mo_coeff = lo_coeff\n", "mf.mo_occ = np.array([int(np.round(x) + 0.1) for x in lo_occ])\n", "assert sum(mf.mo_occ) == mol.nelectron\n", "mf.mo_energy = lo_energy" ] }, { "cell_type": "markdown", "metadata": { "id": "0DNfCTK7cmJE" }, "source": [ "## CASSCF Calculations\n", "\n", "Next, we do state-averaged CASSCF for all sextet (pure total spin) states (without SOC). Unlike the procedure used in the first reference listed above, here we only do state-average for sextet, so that the result can be compariable with the \"CASSCF-HS\" results in the reference literature." ] }, { "cell_type": "code", "execution_count": 4, "metadata": { "colab": { "base_uri": "https://localhost:8080/" }, "id": "X68_rTC_c-ux", "outputId": "94cf6bc5-1c97-422c-9a99-c1ad6135ce1f" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\n", "******** .StateAverageMCSCF'> ********\n", "CAS (7e+2e, 7o), ncore = 81, nvir = 76\n", "max_cycle_macro = 50\n", "max_cycle_micro = 4\n", "conv_tol = 1e-07\n", "conv_tol_grad = None\n", "orbital rotation max_stepsize = 0.02\n", "orbital rotation threshold for CI restart = 0.01\n", "augmented hessian ah_max_cycle = 30\n", "augmented hessian ah_conv_tol = 1e-12\n", "augmented hessian ah_linear dependence = 1e-14\n", "augmented hessian ah_level shift = 1e-08\n", "augmented hessian ah_start_tol = 2.5\n", "augmented hessian ah_start_cycle = 3\n", "augmented hessian ah_grad_trust_region = 3\n", "kf_trust_region = 3\n", "kf_interval = 4\n", "ci_response_space = 4\n", "ci_grad_trust_region = 3\n", "with_dep4 0\n", "natorb = False\n", "canonicalization = True\n", "sorting_mo_energy = False\n", "ao2mo_level = 2\n", "chkfile = /content/tmpryjxvk8l\n", "max_memory 4000 MB (current use 911 MB)\n", "internal_rotation = False\n", "\n", "******** Block flags ********\n", "executable = /usr/local/bin/block2main\n", "BLOCKEXE_COMPRESS_NEVPT= /path/to/serially/compiled/Block/block.spin_adapted\n", "Block version = 2.0\n", "mpiprefix = \n", "scratchDirectory = /content/tmp\n", "integralFile = /content/tmp/FCIDUMP\n", "configFile = /content/tmp/dmrg.conf\n", "outputFile = /content/tmp/dmrg.out\n", "maxIter = 38\n", "scheduleSweeps = [0, 4, 8, 12, 14, 16, 18, 20, 22, 24, 26]\n", "scheduleMaxMs = [200, 400, 800, 1500, 1500, 1500, 1500, 1500, 1500, 1500, 1500]\n", "scheduleTols = [0.0001, 0.0001, 0.0001, 0.0001, 1e-05, 1.0000000000000002e-06, 1.0000000000000002e-07, 1.0000000000000002e-08, 1.0000000000000003e-09, 1.0000000000000003e-10, 1.0000000000000001e-11]\n", "scheduleNoises = [0.0001, 0.0001, 0.0001, 0.0001, 1e-05, 1.0000000000000002e-06, 1.0000000000000002e-07, 1.0000000000000002e-08, 1.0000000000000003e-09, 1.0000000000000003e-10, 0.0]\n", "twodot_to_onedot = 30\n", "tol = 1e-10\n", "maxM = 1500\n", "dmrg switch tol = 0.001\n", "wfnsym = 1\n", "fullrestart = False\n", "num_thrds = 4\n", "memory = 4\n", "\n", "State-average over 21 states with weights [0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616]\n", "CASCI E = -14918.4288385784 S^2 = 8.7500000\n", "Set conv_tol_grad to 0.000316228\n", "macro iter 1 ( 21 JK 4 micro), CASSCF E = -14918.8905225755 dE = -4.61683997e-01 S^2 = 8.7500000\n", " |grad[o]|= 1.7 |ddm|=4.63e-15 |maxRot[o]|=0.0733\n", "macro iter 2 ( 21 JK 4 micro), CASSCF E = -14918.8907530630 dE = -2.30487482e-04 S^2 = 8.7500000\n", " |grad[o]|=0.0365 |ddm|=5.48e-15 |maxRot[o]|=0.00358\n", "macro iter 3 ( 6 JK 1 micro), CASSCF E = -14918.8907530657 dE = -2.73212208e-09 S^2 = 8.7500000\n", " |grad[o]|=0.000314 |ddm|=3.32e-14 |maxRot[o]|=5.87e-06\n", "1-step CASSCF converged in 3 macro ( 48 JK 9 micro) steps\n", "CASSCF canonicalization\n", "Density matrix diagonal elements [1.28571429 1.28571429 1.28571429 1.28571429 1.28571429 1.28571429\n", " 1.28571429]\n", "CASSCF energy = -14918.8907530657\n", "CASCI E = -14918.8907530657 E(CI) = -45.4381192621731 S^2 = 8.7500000\n", "CASCI state-averaged energy = -14918.8907530658\n", "CASCI energy for each state\n", " State 0 weight 0.047619 E = -14918.9254735699 S^2 = 8.7500000\n", " State 1 weight 0.047619 E = -14918.9254735631 S^2 = 8.7500000\n", " State 2 weight 0.047619 E = -14918.9254735574 S^2 = 8.7500000\n", " State 3 weight 0.047619 E = -14918.9247583778 S^2 = 8.7500000\n", " State 4 weight 0.047619 E = -14918.9247583706 S^2 = 8.7500000\n", " State 5 weight 0.047619 E = -14918.9247583638 S^2 = 8.7500000\n", " State 6 weight 0.047619 E = -14918.9243548149 S^2 = 8.7500000\n", " State 7 weight 0.047619 E = -14918.9243547955 S^2 = 8.7500000\n", " State 8 weight 0.047619 E = -14918.9241469348 S^2 = 8.7500000\n", " State 9 weight 0.047619 E = -14918.9241469319 S^2 = 8.7500000\n", " State 10 weight 0.047619 E = -14918.9241469158 S^2 = 8.7500000\n", " State 11 weight 0.047619 E = -14918.891088414 S^2 = 8.7500000\n", " State 12 weight 0.047619 E = -14918.8910883948 S^2 = 8.7500000\n", " State 13 weight 0.047619 E = -14918.8910883749 S^2 = 8.7500000\n", " State 14 weight 0.047619 E = -14918.890571941 S^2 = 8.7500000\n", " State 15 weight 0.047619 E = -14918.8905719226 S^2 = 8.7500000\n", " State 16 weight 0.047619 E = -14918.8905719121 S^2 = 8.7500000\n", " State 17 weight 0.047619 E = -14918.8902125684 S^2 = 8.7500000\n", " State 18 weight 0.047619 E = -14918.7662582457 S^2 = 8.7500000\n", " State 19 weight 0.047619 E = -14918.7662582269 S^2 = 8.7500000\n", " State 20 weight 0.047619 E = -14918.7662581846 S^2 = 8.7500000\n", "ncore = 81 ncas = 7\n" ] } ], "source": [ "lib.param.TMPDIR = os.path.abspath(\"./tmp\")\n", "\n", "mc = mcscf.CASSCF(mf, nactorb, nactelec)\n", "mc.fcisolver = dmrgscf.DMRGCI(mol, maxM=1500, tol=1E-10)\n", "mc.fcisolver.spin = 5\n", "mc.fcisolver.nroots = 21\n", "mc.fcisolver.runtimeDir = os.path.abspath(lib.param.TMPDIR)\n", "mc.fcisolver.scratchDirectory = os.path.abspath(lib.param.TMPDIR)\n", "mc.fcisolver.threads = 4\n", "mc.fcisolver.memory = int(mol.max_memory / 1000) # mem in GB\n", "mc.fcisolver.block_extra_keyword = [\"real_density_matrix\",\n", " \"davidson_soft_max_iter 1600\", \"noreorder\", \"cutoff 1E-24\"]\n", "mc = mcscf.state_average_(mc, [1.0 / 21] * 21)\n", "mc.verbose = 4\n", "mc.kernel()\n", "mf.mo_coeff = mc.mo_coeff\n", "\n", "ncore = mc.ncore\n", "ncas = mc.ncas\n", "print('ncore = ', ncore, ' ncas = ', ncas)" ] }, { "cell_type": "markdown", "metadata": { "id": "orX_7IYQdLHj" }, "source": [ "## 1-Step SOC-DMRG\n", "\n", "Now we do 1-step CASCI-DMRG within the (9e, 7o) active space with the SOC effect considered using SOMF approximation." ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "colab": { "base_uri": "https://localhost:8080/" }, "id": "GDgFRmoodKWJ", "outputId": "3cde006d-13c3-4737-ce8b-966354c3b416" }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "reordering = [ 5 13 11 1 9 3 7 6 2 8 0 10 12 4]\n", "integral symmetrize error = 0.0\n", "integral cutoff error = 0.0\n", "mpo terms = 4139\n", "\n", "Build MPO | Nsites = 14 | Nterms = 4139 | Algorithm = FastBIP | Cutoff = 1.00e-20\n", " Site = 0 / 14 .. Mmpo = 9 DW = 0.00e+00 NNZ = 9 SPT = 0.0000 Tmvc = 0.001 T = 0.007\n", " Site = 1 / 14 .. Mmpo = 26 DW = 0.00e+00 NNZ = 51 SPT = 0.7821 Tmvc = 0.001 T = 0.006\n", " Site = 2 / 14 .. Mmpo = 37 DW = 0.00e+00 NNZ = 103 SPT = 0.8929 Tmvc = 0.001 T = 0.008\n", " Site = 3 / 14 .. Mmpo = 44 DW = 0.00e+00 NNZ = 243 SPT = 0.8507 Tmvc = 0.001 T = 0.007\n", " Site = 4 / 14 .. Mmpo = 47 DW = 0.00e+00 NNZ = 173 SPT = 0.9163 Tmvc = 0.001 T = 0.007\n", " Site = 5 / 14 .. Mmpo = 54 DW = 0.00e+00 NNZ = 151 SPT = 0.9405 Tmvc = 0.001 T = 0.007\n", " Site = 6 / 14 .. Mmpo = 65 DW = 0.00e+00 NNZ = 103 SPT = 0.9707 Tmvc = 0.001 T = 0.016\n", " Site = 7 / 14 .. Mmpo = 54 DW = 0.00e+00 NNZ = 2522 SPT = 0.2815 Tmvc = 0.001 T = 0.023\n", " Site = 8 / 14 .. Mmpo = 47 DW = 0.00e+00 NNZ = 154 SPT = 0.9393 Tmvc = 0.000 T = 0.005\n", " Site = 9 / 14 .. Mmpo = 44 DW = 0.00e+00 NNZ = 178 SPT = 0.9139 Tmvc = 0.000 T = 0.004\n", " Site = 10 / 14 .. Mmpo = 37 DW = 0.00e+00 NNZ = 250 SPT = 0.8464 Tmvc = 0.000 T = 0.003\n", " Site = 11 / 14 .. Mmpo = 26 DW = 0.00e+00 NNZ = 112 SPT = 0.8836 Tmvc = 0.000 T = 0.006\n", " Site = 12 / 14 .. Mmpo = 9 DW = 0.00e+00 NNZ = 64 SPT = 0.7265 Tmvc = 0.000 T = 0.003\n", " Site = 13 / 14 .. Mmpo = 1 DW = 0.00e+00 NNZ = 9 SPT = 0.0000 Tmvc = 0.000 T = 0.002\n", "Ttotal = 0.104 Tmvc-total = 0.010 MPO bond dimension = 65 MaxDW = 0.00e+00\n", "NNZ = 4122 SIZE = 21898 SPT = 0.8118\n", "\n", "Rank = 0 Ttotal = 0.161 MPO method = FastBipartite bond dimension = 65 NNZ = 4122 SIZE = 21898 SPT = 0.8118\n", "\n", "Sweep = 0 | Direction = forward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05\n", "Time elapsed = 9.125 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DW = 1.19e-21\n", "\n", "Sweep = 1 | Direction = backward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05\n", "Time elapsed = 13.200 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 1.99e-13 | DW = 1.85e-21\n", "\n", "Sweep = 2 | Direction = forward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05\n", "Time elapsed = 17.348 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 7.82e-14 | DW = 1.23e-21\n", "\n", "Sweep = 3 | Direction = backward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05\n", "Time elapsed = 22.978 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 7.11e-15 | DW = 1.63e-21\n", "\n", "Sweep = 4 | Direction = forward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05\n", "Time elapsed = 27.088 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = -3.55e-14 | DW = 2.26e-21\n", "\n", "Sweep = 5 | Direction = backward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05\n", "Time elapsed = 31.333 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 0.00e+00 | DW = 8.46e-24\n", "\n", "Sweep = 6 | Direction = forward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05\n", "Time elapsed = 37.183 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 2.13e-14 | DW = 1.21e-23\n", "\n", "Sweep = 7 | Direction = backward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05\n", "Time elapsed = 41.357 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = -2.84e-14 | DW = 7.85e-24\n", "\n", "Sweep = 8 | Direction = forward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05\n", "Time elapsed = 45.562 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 7.11e-15 | DW = 1.59e-23\n", "\n", "Sweep = 9 | Direction = backward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05\n", "Time elapsed = 51.314 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 7.11e-15 | DW = 1.14e-23\n", "\n", "Sweep = 10 | Direction = forward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07\n", "Time elapsed = 60.111 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = -1.58e-02 | DW = 1.28e-23\n", "\n", "Sweep = 11 | Direction = backward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07\n", "Time elapsed = 65.816 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = -7.11e-15 | DW = 7.59e-24\n", "\n", "Sweep = 12 | Direction = forward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07\n", "Time elapsed = 69.943 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = 7.11e-15 | DW = 1.22e-23\n", "\n", "Sweep = 13 | Direction = backward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07\n", "Time elapsed = 74.265 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = -7.11e-15 | DW = 7.32e-24\n", "\n", "Sweep = 14 | Direction = forward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07\n", "Time elapsed = 79.784 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = 0.00e+00 | DW = 1.33e-23\n", "\n", "Sweep = 15 | Direction = backward | Bond dimension = 1500 | Noise = 0.00e+00 | Dav threshold = 1.00e-08\n", "Time elapsed = 83.718 | E[ 16] = -14918.9543418220 -14918.9543417819 -14918.9542610635 -14918.9542610615 -14918.9542610409 -14918.9542610257 -14918.9539731921 -14918.9539731834 -14918.9535927283 -14918.9535926953 -14918.9535926795 -14918.9535926594 -14918.9534297026 -14918.9534296962 -14918.9534296756 -14918.9534296597 | DE = -7.97e-07 | DW = 7.14e-25\n", "\n", "Sweep = 16 | Direction = forward | Bond dimension = 1500 | Noise = 0.00e+00 | Dav threshold = 1.00e-09\n", "Time elapsed = 87.875 | E[ 16] = -14918.9543418595 -14918.9543418558 -14918.9542611149 -14918.9542611131 -14918.9542611062 -14918.9542611038 -14918.9539732438 -14918.9539732424 -14918.9535927726 -14918.9535927707 -14918.9535927596 -14918.9535927572 -14918.9534297875 -14918.9534297860 -14918.9534297683 -14918.9534297667 | DE = -1.07e-07 | DW = 1.19e-24\n", "\n", "Sweep = 17 | Direction = backward | Bond dimension = 1500 | Noise = 0.00e+00 | Dav threshold = 1.00e-09\n", "Time elapsed = 92.162 | E[ 16] = -14918.9543418595 -14918.9543418558 -14918.9542611149 -14918.9542611131 -14918.9542611062 -14918.9542611038 -14918.9539732438 -14918.9539732424 -14918.9535927726 -14918.9535927707 -14918.9535927596 -14918.9535927572 -14918.9534297875 -14918.9534297860 -14918.9534297683 -14918.9534297667 | DE = 4.97e-14 | DW = 5.28e-26\n", "\n", " 0 -14918.9543418595 Ha 0.000000 eV 0.0000 cm-1\n", " 1 -14918.9543418558 Ha 0.000000 eV 0.0008 cm-1\n", " 2 -14918.9542611149 Ha 0.002197 eV 17.7214 cm-1\n", " 3 -14918.9542611131 Ha 0.002197 eV 17.7218 cm-1\n", " 4 -14918.9542611062 Ha 0.002197 eV 17.7233 cm-1\n", " 5 -14918.9542611038 Ha 0.002197 eV 17.7238 cm-1\n", " 6 -14918.9539732438 Ha 0.010031 eV 80.9018 cm-1\n", " 7 -14918.9539732424 Ha 0.010031 eV 80.9021 cm-1\n", " 8 -14918.9535927726 Ha 0.020384 eV 164.4056 cm-1\n", " 9 -14918.9535927707 Ha 0.020384 eV 164.4060 cm-1\n", " 10 -14918.9535927596 Ha 0.020384 eV 164.4084 cm-1\n", " 11 -14918.9535927572 Ha 0.020384 eV 164.4089 cm-1\n", " 12 -14918.9534297875 Ha 0.024819 eV 200.1767 cm-1\n", " 13 -14918.9534297860 Ha 0.024819 eV 200.1770 cm-1\n", " 14 -14918.9534297683 Ha 0.024819 eV 200.1809 cm-1\n", " 15 -14918.9534297667 Ha 0.024819 eV 200.1812 cm-1\n" ] } ], "source": [ "ncas, n_elec, spin, ecore, h1e, g2e, orb_sym = itgsoc.get_rhf_somf_integrals(\n", " mf, ncore, ncas, pg_symm=False, dmao=dmao, amfi=True, x2c1e=False, x2c2e=False\n", ")\n", "\n", "driver = DMRGDriver(scratch=\"./tmp\", symm_type=SymmetryTypes.SGFCPX, stack_mem=4 << 30, n_threads=4)\n", "idx = driver.orbital_reordering(np.abs(h1e), np.abs(g2e))\n", "print('reordering = ', idx)\n", "h1e = h1e[idx][:, idx]\n", "g2e = g2e[idx][:, idx][:, :, idx][:, :, :, idx]\n", "\n", "driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=0, orb_sym=orb_sym)\n", "h1e[np.abs(h1e) < 1e-10] = 0\n", "g2e[np.abs(g2e) < 1e-10] = 0\n", "\n", "mpo = driver.get_qc_mpo(h1e, g2e, ecore=ecore)\n", "ket = driver.get_random_mps(tag=\"KET\", bond_dim=250, nroots=16)\n", "bond_dims = [500] * 5 + [1000] * 5 + [1500] * 5\n", "noises = [1e-4] * 5 + [1e-5] * 5 + [1e-6] * 5 + [0]\n", "thrds = [1e-5] * 5 + [1e-5] * 5 + [1e-7] * 5 + [1E-8]\n", "energies = driver.dmrg(mpo, ket, n_sweeps=20, bond_dims=bond_dims, noises=noises,\n", " thrds=thrds, iprint=1, dav_max_iter=400, cutoff=1E-24)\n", "\n", "au2cm = 219474.63111558527\n", "au2ev = 27.21139\n", "e0 = energies[0]\n", "\n", "ener_cm = []\n", "\n", "for ix, ex in enumerate(energies):\n", " ener_cm.append((ex - e0) * au2cm)\n", " print(\"%5d %20.10f Ha %15.6f eV %10.4f cm-1\" % (ix, ex, (ex - e0) * au2ev, (ex - e0) * au2cm))" ] }, { "cell_type": "markdown", "metadata": { "id": "a_X174useCRC" }, "source": [ "## Plot the results\n", "\n", "In the following we plot the results. The experiment and ref data are from Table S10 of the second reference listed above. The difference between the experiment data and the CASSCF data is mainly from the missing dynamic correlation. The difference between ref and DMRG-SOC is mainly from the basis set and different method used." ] }, { "cell_type": "code", "execution_count": 6, "metadata": { "colab": { "base_uri": "https://localhost:8080/", "height": 635 }, "id": "nVluNNuJjC8y", "outputId": "7696e140-b250-4826-89d5-450b4ee83c73" }, "outputs": [ { "data": { "image/png": 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", "text/plain": [ "
" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "import matplotlib.pyplot as plt\n", "import numpy as np\n", "\n", "ener_exp = [0, 31, 31, 177, 331, 331, 399, 399]\n", "ener_ref = [0, 19.2, 19.2, 87.2, 179.9, 179.9, 218.9, 218.9]\n", "ener = [round((i + j ) / 2, 1) for i, j in zip(ener_cm[::2], ener_cm[1::2])]\n", "\n", "for i in range(len(ener_exp)):\n", " plt.text(2.1, ener_exp[i], \"$\\\\times%d$\" % ener_exp.count(ener_exp[i]), verticalalignment='center', fontsize=10)\n", " plt.plot([1, 2], [ener_exp[i]] * 2, '-', linewidth=2, color=\"#B1740F\", alpha=0.67)\n", " plt.text(4.1, ener_ref[i], \"$\\\\times%d$\" % ener_ref.count(ener_ref[i]), verticalalignment='center', fontsize=10)\n", " plt.plot([3, 4], [ener_ref[i]] * 2, '-', linewidth=2, color=\"#296EB4\", alpha=0.67)\n", " plt.text(6.1, ener[i], \"$\\\\times%d$\" % ener.count(ener[i]), verticalalignment='center', fontsize=10)\n", " plt.plot([5, 6], [ener[i]] * 2, '-', linewidth=2, color=\"#04724D\", alpha=0.67)\n", "plt.xlim((0.5, 7))\n", "plt.xticks([1.5, 3.5, 5.5], [\"experiment\", \"ref\", \"DMRG-SOC\"])\n", "plt.ylabel(\"Excitation energy ($\\\\mathrm{cm^{-1}}$)\")\n", "plt.gcf().set_dpi(150)\n", "plt.show()" ] } ], "metadata": { "colab": { "provenance": [], "toc_visible": true }, "kernelspec": { "display_name": "Python 3", "name": "python3" }, "language_info": { "name": "python" } }, "nbformat": 4, "nbformat_minor": 0 }