{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Running PyZFS with GPAW"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "This tutorial assumes that a density functional theory calculation with GPAW has already been completed."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 1 Command line interface"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n",
      "PyZFS code 2.3\n",
      "2026-03-14 00:01:16\n",
      "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n",
      "pyzfs.run: setting working directory as \".\"...\n",
      "\n",
      "GPAWWavefunctionLoader: scanning current working directory \"/pyzfs/examples/c3h6_gpaw\"...\n",
      "\n",
      "   nuwfcs = 10, ndwfcs = 8, nwfcs = 18\n",
      "     spin = up     band = 0     file = None\n",
      "     spin = up     band = 1     file = None\n",
      "     spin = up     band = 2     file = None\n",
      "     spin = up     band = 3     file = None\n",
      "     spin = up     band = 4     file = None\n",
      "     spin = up     band = 5     file = None\n",
      "     spin = up     band = 6     file = None\n",
      "     spin = up     band = 7     file = None\n",
      "     spin = up     band = 8     file = None\n",
      "     spin = up     band = 9     file = None\n",
      "     spin = down     band = 0     file = None\n",
      "     spin = down     band = 1     file = None\n",
      "     spin = down     band = 2     file = None\n",
      "     spin = down     band = 3     file = None\n",
      "     spin = down     band = 4     file = None\n",
      "     spin = down     band = 5     file = None\n",
      "     spin = down     band = 6     file = None\n",
      "     spin = down     band = 7     file = None\n",
      "\n",
      "System Overview:\n",
      "  Cell: \n",
      "{   'G1': array([0.2313749, 0.       , 0.       ]),\n",
      "    'G2': array([0.        , 0.28045443, 0.        ]),\n",
      "    'G3': array([0.        , 0.        , 0.26214776]),\n",
      "    'R1': array([27.15586346,  0.        ,  0.        ]),\n",
      "    'R2': array([ 0.        , 22.40358735,  0.        ]),\n",
      "    'R3': array([ 0.        ,  0.        , 23.96810648]),\n",
      "    'ase_cell': Atoms(symbols='', pbc=True, cell=[14.370339824327978, 11.855530355070583, 12.683442587690196]),\n",
      "    'omega': np.float64(14581.92655983419)}\n",
      "  FFT Grid: \n",
      "{   'N': np.int64(155520),\n",
      "    'n1': np.int64(60),\n",
      "    'n2': np.int64(48),\n",
      "    'n3': np.int64(54)}\n",
      "\n",
      "\n",
      "pyzfs.run: instantializing ZFSCalculation with following arguments...\n",
      "{ 'comm': <mpi4py.MPI.Intracomm object at 0x7f1995ccad30>,\n",
      "  'memory': 'critical',\n",
      "  'prefix': 'pwscf',\n",
      "  'wfcloader': <pyzfs.common.wfc.gpawloader.GPAWWavefunctionLoader object at 0x7f198e1ce510>}\n",
      "  \n",
      "  \n",
      "  Zero Field Splitting Calculation Created...\n",
      "  \n",
      "  \n",
      "    ProcessGrid (square) info:\n",
      "    rank -> (irow, icol) mapping:\n",
      "    [[0 0]]\n",
      "    (irow, icol) -> rank mapping:\n",
      "    [[0]]\n",
      "    rank  onroot  nrow  ncol  size  irow  icol  is_active  rowcomm_rank  colcomm_rank\n",
      "      0    True      1    1    1    0    0    True    0    0\n",
      "  \n",
      "  Creating I array...\n",
      "  \n",
      "    DistributedMatrix info: I\n",
      "    irow  icol  nrow  ncol  m  mloc  mstart  mend  n  nloc  nstart  nend  val.shape\n",
      "      0    0    1    1    18    18    0    18    18    18    0    18     (18, 18, 6)\n",
      "    Index map:\n",
      "    [[[ 0 18 18  0 18 18]]]\n",
      "  \n",
      "  Memory usage (on process 0):\n",
      "    iorb_psir_map 0.00 MB\n",
      "    iorb_rhog_map 0.00 MB\n",
      "    I          0.01 MB\n",
      "  \n",
      "  Total memory usage (on process 0): 399.99 MB\n",
      "  Total memory usage (all processes): 399.99 MB\n",
      "  \n",
      "  GPAWWavefunctionLoader: loading orbitals into memory... (memory mode: \"critical\")\n",
      "  \n",
      "  \n",
      "  Memory usage (on process 0):\n",
      "    iorb_psir_map 0.00 MB\n",
      "    iorb_rhog_map 0.00 MB\n",
      "    I          0.01 MB\n",
      "  \n",
      "  Total memory usage (on process 0): 400.24 MB\n",
      "  Total memory usage (all processes): 400.24 MB\n",
      "  Time elapsed for loading wfc: 0s\n",
      "  \n",
      "  Computing dipole-dipole interaction tensor in G space...\n",
      "  \n",
      "  \n",
      "  Memory usage (on process 0):\n",
      "    iorb_psir_map 0.00 MB\n",
      "    iorb_rhog_map 0.00 MB\n",
      "    ddig       7.12 MB\n",
      "    I          0.01 MB\n",
      "  \n",
      "  Total memory usage (on process 0): 420.42 MB\n",
      "  Total memory usage (all processes): 420.42 MB\n",
      "  \n",
      "  Iterating over pairs...\n",
      "  \n",
      "  (process 0) 2 pairs (1%) computed in 0.020327s...\n",
      "  (process 0) 4 pairs (2%) computed in 0.027563s...\n",
      "  (process 0) 6 pairs (3%) computed in 0.025974s...\n",
      "  (process 0) 8 pairs (4%) computed in 0.025781s...\n",
      "  (process 0) 10 pairs (5%) computed in 0.025646s...\n",
      "  (process 0) 12 pairs (7%) computed in 0.025764s...\n",
      "  (process 0) 14 pairs (8%) computed in 0.025710s...\n",
      "  (process 0) 16 pairs (9%) computed in 0.026038s...\n",
      "  (process 0) 18 pairs (10%) computed in 0.025810s...\n",
      "  (process 0) 20 pairs (11%) computed in 0.012974s...\n",
      "  (process 0) 22 pairs (12%) computed in 0.025950s...\n",
      "  (process 0) 24 pairs (14%) computed in 0.026118s...\n",
      "  (process 0) 26 pairs (15%) computed in 0.025887s...\n",
      "  (process 0) 28 pairs (16%) computed in 0.025714s...\n",
      "  (process 0) 30 pairs (17%) computed in 0.025816s...\n",
      "  (process 0) 32 pairs (18%) computed in 0.025526s...\n",
      "  (process 0) 34 pairs (19%) computed in 0.025491s...\n",
      "  (process 0) 36 pairs (21%) computed in 0.012665s...\n",
      "  (process 0) 38 pairs (22%) computed in 0.025556s...\n",
      "  (process 0) 40 pairs (23%) computed in 0.025527s...\n",
      "  (process 0) 42 pairs (24%) computed in 0.025675s...\n",
      "  (process 0) 44 pairs (25%) computed in 0.025225s...\n",
      "  (process 0) 46 pairs (26%) computed in 0.025397s...\n",
      "  (process 0) 48 pairs (28%) computed in 0.025561s...\n",
      "  (process 0) 50 pairs (29%) computed in 0.025226s...\n",
      "  (process 0) 52 pairs (30%) computed in 0.013080s...\n",
      "  (process 0) 54 pairs (31%) computed in 0.025993s...\n",
      "  (process 0) 56 pairs (32%) computed in 0.025420s...\n",
      "  (process 0) 58 pairs (33%) computed in 0.025922s...\n",
      "  (process 0) 60 pairs (35%) computed in 0.025743s...\n",
      "  (process 0) 62 pairs (36%) computed in 0.025208s...\n",
      "  (process 0) 64 pairs (37%) computed in 0.025340s...\n",
      "  (process 0) 66 pairs (38%) computed in 0.025699s...\n",
      "  (process 0) 68 pairs (39%) computed in 0.012806s...\n",
      "  (process 0) 70 pairs (40%) computed in 0.025345s...\n",
      "  (process 0) 72 pairs (42%) computed in 0.025223s...\n",
      "  (process 0) 74 pairs (43%) computed in 0.025192s...\n",
      "  (process 0) 76 pairs (44%) computed in 0.025225s...\n",
      "  (process 0) 78 pairs (45%) computed in 0.025497s...\n",
      "  (process 0) 80 pairs (46%) computed in 0.025490s...\n",
      "  (process 0) 82 pairs (47%) computed in 0.012795s...\n",
      "  (process 0) 84 pairs (49%) computed in 0.025488s...\n",
      "  (process 0) 86 pairs (50%) computed in 0.025285s...\n",
      "  (process 0) 88 pairs (51%) computed in 0.025293s...\n",
      "  (process 0) 90 pairs (52%) computed in 0.025497s...\n",
      "  (process 0) 92 pairs (53%) computed in 0.025468s...\n",
      "  (process 0) 94 pairs (54%) computed in 0.012746s...\n",
      "  (process 0) 96 pairs (56%) computed in 0.025421s...\n",
      "  (process 0) 98 pairs (57%) computed in 0.025536s...\n",
      "  (process 0) 100 pairs (58%) computed in 0.025330s...\n",
      "  (process 0) 102 pairs (59%) computed in 0.025140s...\n",
      "  (process 0) 104 pairs (60%) computed in 0.025969s...\n",
      "  (process 0) 106 pairs (61%) computed in 0.012880s...\n",
      "  (process 0) 108 pairs (63%) computed in 0.032462s...\n",
      "  (process 0) 110 pairs (64%) computed in 0.025712s...\n",
      "  (process 0) 112 pairs (65%) computed in 0.026369s...\n",
      "  (process 0) 114 pairs (66%) computed in 0.026222s...\n",
      "  (process 0) 116 pairs (67%) computed in 0.035829s...\n",
      "  (process 0) 118 pairs (69%) computed in 0.014756s...\n",
      "  (process 0) 120 pairs (70%) computed in 0.028481s...\n",
      "  (process 0) 122 pairs (71%) computed in 0.026611s...\n",
      "  (process 0) 124 pairs (72%) computed in 0.025509s...\n",
      "  (process 0) 126 pairs (73%) computed in 0.025204s...\n",
      "  (process 0) 128 pairs (74%) computed in 0.012682s...\n",
      "  (process 0) 130 pairs (76%) computed in 0.025781s...\n",
      "  (process 0) 132 pairs (77%) computed in 0.025099s...\n",
      "  (process 0) 134 pairs (78%) computed in 0.025551s...\n",
      "  (process 0) 136 pairs (79%) computed in 0.012666s...\n",
      "  (process 0) 138 pairs (80%) computed in 0.025178s...\n",
      "  (process 0) 140 pairs (81%) computed in 0.025211s...\n",
      "  (process 0) 142 pairs (83%) computed in 0.025231s...\n",
      "  (process 0) 144 pairs (84%) computed in 0.012814s...\n",
      "  (process 0) 146 pairs (85%) computed in 0.025682s...\n",
      "  (process 0) 148 pairs (86%) computed in 0.025557s...\n",
      "  (process 0) 150 pairs (87%) computed in 0.025406s...\n",
      "  (process 0) 152 pairs (88%) computed in 0.012986s...\n",
      "  (process 0) 154 pairs (90%) computed in 0.025600s...\n",
      "  (process 0) 156 pairs (91%) computed in 0.025279s...\n",
      "  (process 0) 158 pairs (92%) computed in 0.012890s...\n",
      "  (process 0) 160 pairs (93%) computed in 0.025229s...\n",
      "  (process 0) 162 pairs (94%) computed in 0.012604s...\n",
      "  (process 0) 164 pairs (95%) computed in 0.025602s...\n",
      "  (process 0) 166 pairs (97%) computed in 0.012550s...\n",
      "  (process 0) 168 pairs (98%) computed in 0.025426s...\n",
      "  (process 0) 170 pairs (99%) computed in 0.012820s...\n",
      "  \n",
      "  \n",
      "  Total D tensor (MHz): \n",
      "  [[-8.93115239e+02  1.35223598e-12 -1.72876769e-08]\n",
      "   [ 1.35223598e-12 -1.19850015e+03 -1.69043392e-12]\n",
      "   [-1.72876769e-08 -1.69043392e-12  2.09161539e+03]]\n",
      "  D eigenvalues (MHz): \n",
      "  [ -893.11523938  2091.61538592 -1198.50014655]\n",
      "  D eigenvectors: \n",
      "  [1.00000000e+00 4.42797254e-15 5.79203924e-12]\n",
      "  [-5.79203924e-12 -3.28702997e-16  1.00000000e+00]\n",
      "  [-4.42797254e-15  1.00000000e+00  4.94135131e-16]\n",
      "  Dx, Dy, Dz (|Dz| > |Dx| > |Dy|) (MHz): \n",
      "   -1198.5001465474622 -893.1152393754155 2091.6153859228743\n",
      "  Scalar D = 3137.42 MHz, E = -152.69 MHz\n",
      "  Time elapsed for pair iteration: 2s\n"
     ]
    }
   ],
   "source": [
    "%%bash\n",
    "pyzfs --wfcfmt gpaw --gpwfile c3h6.gpw\n",
    "\n",
    "# Use the --ae flag to enable all-electron wavefunction reconstruction:\n",
    "# pyzfs --wfcfmt gpaw --gpwfile c3h6.gpw --ae True"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 2 Python library interface\n",
    "### 2.1 Load PyZFS"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "from pyzfs.common.wfc.qeh5loader import GPAWWavefunctionLoader\n",
    "from pyzfs.zfs.main import ZFSCalculation"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### 2.2 Construct wavefunction loader"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "GPAWWavefunctionLoader: scanning current working directory \"/pyzfs/examples/c3h6_gpaw\"...\n",
      "\n",
      "   nuwfcs = 10, ndwfcs = 8, nwfcs = 18\n",
      "     spin = up     band = 0     file = None\n",
      "     spin = up     band = 1     file = None\n",
      "     spin = up     band = 2     file = None\n",
      "     spin = up     band = 3     file = None\n",
      "     spin = up     band = 4     file = None\n",
      "     spin = up     band = 5     file = None\n",
      "     spin = up     band = 6     file = None\n",
      "     spin = up     band = 7     file = None\n",
      "     spin = up     band = 8     file = None\n",
      "     spin = up     band = 9     file = None\n",
      "     spin = down     band = 0     file = None\n",
      "     spin = down     band = 1     file = None\n",
      "     spin = down     band = 2     file = None\n",
      "     spin = down     band = 3     file = None\n",
      "     spin = down     band = 4     file = None\n",
      "     spin = down     band = 5     file = None\n",
      "     spin = down     band = 6     file = None\n",
      "     spin = down     band = 7     file = None\n",
      "\n",
      "System Overview:\n",
      "  Cell: \n",
      "{   'G1': array([0.2313749, 0.       , 0.       ]),\n",
      "    'G2': array([0.        , 0.28045443, 0.        ]),\n",
      "    'G3': array([0.        , 0.        , 0.26214776]),\n",
      "    'R1': array([27.15586346,  0.        ,  0.        ]),\n",
      "    'R2': array([ 0.        , 22.40358735,  0.        ]),\n",
      "    'R3': array([ 0.        ,  0.        , 23.96810648]),\n",
      "    'ase_cell': Atoms(symbols='', pbc=True, cell=[14.370339824327978, 11.855530355070583, 12.683442587690196]),\n",
      "    'omega': np.float64(14581.92655983419)}\n",
      "  FFT Grid: \n",
      "{   'N': np.int64(155520),\n",
      "    'n1': np.int64(60),\n",
      "    'n2': np.int64(48),\n",
      "    'n3': np.int64(54)}\n"
     ]
    }
   ],
   "source": [
    "wfcloader = GPAWWavefunctionLoader(gpwfile=\"c3h6.gpw\")\n",
    "\n",
    "# With all-electron wavefunction reconstruction:\n",
    "# wfcloader = GPAWWavefunctionLoader(gpwfile=\"c3h6.gpw\", ae=True)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### 2.3 Construct ZFSCalculation"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  \n",
      "  \n",
      "  Zero Field Splitting Calculation Created...\n",
      "  \n",
      "  \n",
      "    ProcessGrid (square) info:\n",
      "    rank -> (irow, icol) mapping:\n",
      "    [[0 0]]\n",
      "    (irow, icol) -> rank mapping:\n",
      "    [[0]]\n",
      "    rank  onroot  nrow  ncol  size  irow  icol  is_active  rowcomm_rank  colcomm_rank\n",
      "      0    True      1    1    1    0    0    True    0    0\n",
      "  \n",
      "  Creating I array...\n",
      "  \n",
      "    DistributedMatrix info: I\n",
      "    irow  icol  nrow  ncol  m  mloc  mstart  mend  n  nloc  nstart  nend  val.shape\n",
      "      0    0    1    1    18    18    0    18    18    18    0    18     (18, 18, 6)\n",
      "    Index map:\n",
      "    [[[ 0 18 18  0 18 18]]]\n",
      "  \n",
      "  Memory usage (on process 0):\n",
      "    iorb_psir_map 0.00 MB\n",
      "    iorb_rhog_map 0.00 MB\n",
      "    I          0.01 MB\n",
      "  \n",
      "  Total memory usage (on process 0): 399.99 MB\n",
      "  Total memory usage (all processes): 399.99 MB\n"
     ]
    }
   ],
   "source": [
    "zfscalc = ZFSCalculation(wfcloader=wfcloader)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### 2.4 Perform ZFS calculation"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "  \n",
      "  GPAWWavefunctionLoader: loading orbitals into memory... (memory mode: \"critical\")\n",
      "  \n",
      "  \n",
      "  Memory usage (on process 0):\n",
      "    iorb_psir_map 0.00 MB\n",
      "    iorb_rhog_map 0.00 MB\n",
      "    I          0.01 MB\n",
      "  \n",
      "  Total memory usage (on process 0): 400.24 MB\n",
      "  Total memory usage (all processes): 400.24 MB\n",
      "  Time elapsed for loading wfc: 0s\n",
      "  \n",
      "  Computing dipole-dipole interaction tensor in G space...\n",
      "  \n",
      "  \n",
      "  Memory usage (on process 0):\n",
      "    iorb_psir_map 0.00 MB\n",
      "    iorb_rhog_map 0.00 MB\n",
      "    ddig       7.12 MB\n",
      "    I          0.01 MB\n",
      "  \n",
      "  Total memory usage (on process 0): 420.42 MB\n",
      "  Total memory usage (all processes): 420.42 MB\n",
      "  \n",
      "  Iterating over pairs...\n",
      "  \n",
      "  (process 0) 2 pairs (1%) computed in 0.020327s...\n",
      "  (process 0) 4 pairs (2%) computed in 0.027563s...\n",
      "  (process 0) 6 pairs (3%) computed in 0.025974s...\n",
      "  (process 0) 8 pairs (4%) computed in 0.025781s...\n",
      "  (process 0) 10 pairs (5%) computed in 0.025646s...\n",
      "  (process 0) 12 pairs (7%) computed in 0.025764s...\n",
      "  (process 0) 14 pairs (8%) computed in 0.025710s...\n",
      "  (process 0) 16 pairs (9%) computed in 0.026038s...\n",
      "  (process 0) 18 pairs (10%) computed in 0.025810s...\n",
      "  (process 0) 20 pairs (11%) computed in 0.012974s...\n",
      "  (process 0) 22 pairs (12%) computed in 0.025950s...\n",
      "  (process 0) 24 pairs (14%) computed in 0.026118s...\n",
      "  (process 0) 26 pairs (15%) computed in 0.025887s...\n",
      "  (process 0) 28 pairs (16%) computed in 0.025714s...\n",
      "  (process 0) 30 pairs (17%) computed in 0.025816s...\n",
      "  (process 0) 32 pairs (18%) computed in 0.025526s...\n",
      "  (process 0) 34 pairs (19%) computed in 0.025491s...\n",
      "  (process 0) 36 pairs (21%) computed in 0.012665s...\n",
      "  (process 0) 38 pairs (22%) computed in 0.025556s...\n",
      "  (process 0) 40 pairs (23%) computed in 0.025527s...\n",
      "  (process 0) 42 pairs (24%) computed in 0.025675s...\n",
      "  (process 0) 44 pairs (25%) computed in 0.025225s...\n",
      "  (process 0) 46 pairs (26%) computed in 0.025397s...\n",
      "  (process 0) 48 pairs (28%) computed in 0.025561s...\n",
      "  (process 0) 50 pairs (29%) computed in 0.025226s...\n",
      "  (process 0) 52 pairs (30%) computed in 0.013080s...\n",
      "  (process 0) 54 pairs (31%) computed in 0.025993s...\n",
      "  (process 0) 56 pairs (32%) computed in 0.025420s...\n",
      "  (process 0) 58 pairs (33%) computed in 0.025922s...\n",
      "  (process 0) 60 pairs (35%) computed in 0.025743s...\n",
      "  (process 0) 62 pairs (36%) computed in 0.025208s...\n",
      "  (process 0) 64 pairs (37%) computed in 0.025340s...\n",
      "  (process 0) 66 pairs (38%) computed in 0.025699s...\n",
      "  (process 0) 68 pairs (39%) computed in 0.012806s...\n",
      "  (process 0) 70 pairs (40%) computed in 0.025345s...\n",
      "  (process 0) 72 pairs (42%) computed in 0.025223s...\n",
      "  (process 0) 74 pairs (43%) computed in 0.025192s...\n",
      "  (process 0) 76 pairs (44%) computed in 0.025225s...\n",
      "  (process 0) 78 pairs (45%) computed in 0.025497s...\n",
      "  (process 0) 80 pairs (46%) computed in 0.025490s...\n",
      "  (process 0) 82 pairs (47%) computed in 0.012795s...\n",
      "  (process 0) 84 pairs (49%) computed in 0.025488s...\n",
      "  (process 0) 86 pairs (50%) computed in 0.025285s...\n",
      "  (process 0) 88 pairs (51%) computed in 0.025293s...\n",
      "  (process 0) 90 pairs (52%) computed in 0.025497s...\n",
      "  (process 0) 92 pairs (53%) computed in 0.025468s...\n",
      "  (process 0) 94 pairs (54%) computed in 0.012746s...\n",
      "  (process 0) 96 pairs (56%) computed in 0.025421s...\n",
      "  (process 0) 98 pairs (57%) computed in 0.025536s...\n",
      "  (process 0) 100 pairs (58%) computed in 0.025330s...\n",
      "  (process 0) 102 pairs (59%) computed in 0.025140s...\n",
      "  (process 0) 104 pairs (60%) computed in 0.025969s...\n",
      "  (process 0) 106 pairs (61%) computed in 0.012880s...\n",
      "  (process 0) 108 pairs (63%) computed in 0.032462s...\n",
      "  (process 0) 110 pairs (64%) computed in 0.025712s...\n",
      "  (process 0) 112 pairs (65%) computed in 0.026369s...\n",
      "  (process 0) 114 pairs (66%) computed in 0.026222s...\n",
      "  (process 0) 116 pairs (67%) computed in 0.035829s...\n",
      "  (process 0) 118 pairs (69%) computed in 0.014756s...\n",
      "  (process 0) 120 pairs (70%) computed in 0.028481s...\n",
      "  (process 0) 122 pairs (71%) computed in 0.026611s...\n",
      "  (process 0) 124 pairs (72%) computed in 0.025509s...\n",
      "  (process 0) 126 pairs (73%) computed in 0.025204s...\n",
      "  (process 0) 128 pairs (74%) computed in 0.012682s...\n",
      "  (process 0) 130 pairs (76%) computed in 0.025781s...\n",
      "  (process 0) 132 pairs (77%) computed in 0.025099s...\n",
      "  (process 0) 134 pairs (78%) computed in 0.025551s...\n",
      "  (process 0) 136 pairs (79%) computed in 0.012666s...\n",
      "  (process 0) 138 pairs (80%) computed in 0.025178s...\n",
      "  (process 0) 140 pairs (81%) computed in 0.025211s...\n",
      "  (process 0) 142 pairs (83%) computed in 0.025231s...\n",
      "  (process 0) 144 pairs (84%) computed in 0.012814s...\n",
      "  (process 0) 146 pairs (85%) computed in 0.025682s...\n",
      "  (process 0) 148 pairs (86%) computed in 0.025557s...\n",
      "  (process 0) 150 pairs (87%) computed in 0.025406s...\n",
      "  (process 0) 152 pairs (88%) computed in 0.012986s...\n",
      "  (process 0) 154 pairs (90%) computed in 0.025600s...\n",
      "  (process 0) 156 pairs (91%) computed in 0.025279s...\n",
      "  (process 0) 158 pairs (92%) computed in 0.012890s...\n",
      "  (process 0) 160 pairs (93%) computed in 0.025229s...\n",
      "  (process 0) 162 pairs (94%) computed in 0.012604s...\n",
      "  (process 0) 164 pairs (95%) computed in 0.025602s...\n",
      "  (process 0) 166 pairs (97%) computed in 0.012550s...\n",
      "  (process 0) 168 pairs (98%) computed in 0.025426s...\n",
      "  (process 0) 170 pairs (99%) computed in 0.012820s...\n",
      "  \n",
      "  \n",
      "  Total D tensor (MHz): \n",
      "  [[-8.93115239e+02  1.35223598e-12 -1.72876769e-08]\n",
      "   [ 1.35223598e-12 -1.19850015e+03 -1.69043392e-12]\n",
      "   [-1.72876769e-08 -1.69043392e-12  2.09161539e+03]]\n",
      "  D eigenvalues (MHz): \n",
      "  [ -893.11523938  2091.61538592 -1198.50014655]\n",
      "  D eigenvectors: \n",
      "  [1.00000000e+00 4.42797254e-15 5.79203924e-12]\n",
      "  [-5.79203924e-12 -3.28702997e-16  1.00000000e+00]\n",
      "  [-4.42797254e-15  1.00000000e+00  4.94135131e-16]\n",
      "  Dx, Dy, Dz (|Dz| > |Dx| > |Dy|) (MHz): \n",
      "   -1198.5001465474622 -893.1152393754155 2091.6153859228743\n",
      "  Scalar D = 3137.42 MHz, E = -152.69 MHz\n",
      "  Time elapsed for pair iteration: 2s\n"
     ]
    }
   ],
   "source": [
    "zfscalc.solve()"
   ]
  }
 ],
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