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changed the order of magnetic entities

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class-solution
Daniel Pozsar 3 months ago
parent 4c84a4830c
commit c5ef8787bd
1 changed files with 38 additions and 43 deletions
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81
test.ipynb
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@ -9,7 +9,7 @@
"name": "stderr",
"output_type": "stream",
"text": [
"[Mac:49329] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/2080112640/sm_segment.Mac.501.7bfc0000.0 could be created.\n"
"[Mac:47319] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/1258881024/sm_segment.Mac.501.4b090000.0 could be created.\n"
]
}
],
@ -64,14 +64,10 @@
"]\n",
"\n",
"# human readable definition of magnetic entities\n",
"magnetic_entities = [\n",
" dict(atom=3, l=1),\n",
"magnetic_entities=[dict(atom=3 ,l=2),\n",
" dict(atom=4 ,l=2),\n",
" dict(atom=5 ,l=2),\n",
" dict(\n",
" atom=[3, 4],\n",
" ),\n",
"]\n",
" dict(atom=[3,4],)]\n",
"\n",
"# pair information\n",
"# these should all be around -41.9 in the isotropic part\n",
@ -363,7 +359,7 @@
"Number of magnetic entities being calculated: 4\n",
"We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.\n",
"The shape of the Hamiltonian and the Greens function is 84x84.\n",
"k loop: 100%|██████████| 400/400 [01:49<00:00, 3.66it/s]\n"
"k loop: 100%|██████████| 400/400 [01:50<00:00, 3.61it/s]\n"
]
}
],
@ -471,50 +467,49 @@
"--------------------------------------------------------------------------------\n",
"Atom1 Atom2 [i j k] d [Ang]\n",
"--------------------------------------------------------------------------------\n",
"[3]Fe(1) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: 0.31256833542768886\n",
"DMI: [-4.00319642e-04 -1.00423943e-08 1.85706239e-06]\n",
"Symmetric-anisotropy: [ 4.24145438e-03 2.35770543e-04 -3.57993385e-05 -2.24019677e-01\n",
" -2.83026923e-04]\n",
"\n",
"[4]Fe(2) [3]Fe(1) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: 0.31256833542768897\n",
"DMI: [ 4.00319642e-04 1.00423941e-08 -1.85706239e-06]\n",
"Symmetric-anisotropy: [ 4.24145438e-03 2.35770543e-04 -3.57993385e-05 -2.24019657e-01\n",
" -2.83026923e-04]\n",
"\n",
"[3]Fe(1) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: 0.20897697273046295\n",
"DMI: [ 1.08176634e-02 -1.37291356e-02 9.39196896e-06]\n",
"Symmetric-anisotropy: [-0.00103105 0.00463734 -0.00175891 -0.15916928 0.00128314]\n",
"[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -61.134994398006846\n",
"DMI: [-6.44078586e+00 7.51906171e+00 6.90431275e-04 9.74101032e-04\n",
" -5.49031203e-06]\n",
"Symmetric-anisotropy: [-9.32966923e-01 8.92579299e-04 -2.04258659e-06]\n",
"\n",
"[4]Fe(2) [3]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -61.134994398006846\n",
"DMI: [-6.44078586e+00 7.51906171e+00 6.90431275e-04 -8.11057566e-04\n",
" -5.49031203e-06]\n",
"Symmetric-anisotropy: [ 9.32966923e-01 -8.92579299e-04 2.04258658e-06]\n",
"\n",
"[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -60.47084255793878\n",
"DMI: [-0.17431857 0.57352788 0.07106945 6.04526746 -0.0424978 ]\n",
"Symmetric-anisotropy: [3.78506176e+00 6.13838308e+00 3.59037036e-03]\n",
"\n",
"[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -60.54974989595536\n",
"DMI: [-3.79945963e+00 4.35043554e+00 3.58990840e-03]\n",
"Symmetric-anisotropy: [-3.36380523e-01 6.52391161e-01 7.10682631e-02 4.74666547e+01\n",
" 3.63670088e-02]\n",
"Isotropic: -60.46575240352053\n",
"DMI: [-0.16838554 0.56839367 0.07106826 -6.06303351 0.03636701]\n",
"Symmetric-anisotropy: [-3.79945963e+00 -6.15244494e+00 3.58990840e-03]\n",
"\n",
"[3]Fe(1) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: 0.054603794088440474\n",
"DMI: [0.03352612 0.02108598 0.04318646]\n",
"Symmetric-anisotropy: [ 0.0022171 0.00429687 0.00010734 -0.01881069 -0.00044024]\n",
"[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.691813632755354\n",
"DMI: [-0.79119686 0.79044933 -0.031302 -7.59758103 0.03239586]\n",
"Symmetric-anisotropy: [ 5.95251705 -7.64859703 6.50501652]\n",
"\n",
"[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.123086646494101\n",
"DMI: [6.19414647 2.99120091 6.50504332]\n",
"Symmetric-anisotropy: [ 0.32693117 0.22187887 -0.03129943 7.10094875 -0.09833472]\n",
"Isotropic: -6.190626204103167\n",
"DMI: [ 0.19185206 0.28941842 -0.03129943 -4.21429122 -0.09833472]\n",
"Symmetric-anisotropy: [ 6.19414647 -4.23019689 6.50504332]\n",
"\n",
"================================================================================\n",
"Runtime information: \n",
"Total runtime: 110.271395291\n",
"Total runtime: 111.725750458\n",
"--------------------------------------------------------------------------------\n",
"Initial setup: 0.20455537499999998\n",
"Hamiltonian conversion and XC field extraction: 0.579 s\n",
"Pair and site datastructure creatrions: 0.014 s\n",
"k set cration and distribution: 0.021 s\n",
"Rotating XC potential: 0.218 s\n",
"Greens function inversion: 109.165 s\n",
"Calculate energies and magnetic components: 0.070 s\n"
"Initial setup: 0.20263604099999988\n",
"Hamiltonian conversion and XC field extraction: 0.595 s\n",
"Pair and site datastructure creatrions: 0.011 s\n",
"k set cration and distribution: 0.019 s\n",
"Rotating XC potential: 0.210 s\n",
"Greens function inversion: 110.600 s\n",
"Calculate energies and magnetic components: 0.087 s\n"
]
}
],

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