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added original pairs and magnetic entites for testing

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class-solution
Daniel Pozsar 3 months ago
parent bf71aeda68
commit 71eb8cfd70
1 changed files with 100 additions and 30 deletions
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130
test.ipynb
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@ -9,7 +9,7 @@
"name": "stderr", "name": "stderr",
"output_type": "stream", "output_type": "stream",
"text": [ "text": [
"[Mac:54919] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/778436608/sm_segment.Mac.501.2e660000.0 could be created.\n" "[Mac:57824] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/1921449984/sm_segment.Mac.501.72870000.0 could be created.\n"
] ]
} }
], ],
@ -76,18 +76,17 @@
"]\n", "]\n",
"\n", "\n",
"# pair information\n", "# pair information\n",
"# these should all be around -41.9 in the isotropic part\n",
"# isotropic should be -82 meV\n",
"pairs = [\n", "pairs = [\n",
" dict(ai=0, aj=3, Ruc=np.array([0, 0, 0])),\n", " dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])), # isotropic should be -82 meV\n",
" dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])),\n", " dict(\n",
" dict(ai=1, aj=0, Ruc=np.array([0, 0, 0])),\n", " ai=0, aj=2, Ruc=np.array([0, 0, 0])\n",
" dict(ai=0, aj=2, Ruc=np.array([0, 0, 0])),\n", " ), # these should all be around -41.9 in the isotropic part\n",
" dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),\n", " dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),\n",
" dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),\n", " dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),\n",
" dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])),\n", " dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])),\n",
"]\n", "]\n",
"\n", "\n",
"\n",
"# Brilloun zone sampling and Green function contour integral\n", "# Brilloun zone sampling and Green function contour integral\n",
"kset = 20\n", "kset = 20\n",
"kdirs = \"xy\"\n", "kdirs = \"xy\"\n",
@ -366,7 +365,7 @@
"Number of magnetic entities being calculated: 4\n", "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", "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", "The shape of the Hamiltonian and the Greens function is 84x84.\n",
"k loop: 100%|██████████| 400/400 [19:35<00:00, 2.94s/it] \n" "k loop: 100%|██████████| 400/400 [01:51<00:00, 3.59it/s]\n"
] ]
} }
], ],
@ -482,54 +481,125 @@
"Magnetic entity1 Magnetic entity2 [i j k] d [Ang]\n", "Magnetic entity1 Magnetic entity2 [i j k] d [Ang]\n",
"----------------------------------------------------------------------------------------------------------------------------------------------------------------\n", "----------------------------------------------------------------------------------------------------------------------------------------------------------------\n",
"[3]Fe(2) {[3]Fe(all)--[4]Fe(all)} [0 0 0] d [Ang] Not yet.\n", "[3]Fe(2) {[3]Fe(all)--[4]Fe(all)} [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -7404.692892728154\n", "Isotropic: -7405.318419294225\n",
"DMI: [-9.31336133e-01 -7.86063119e-04 1.83575526e-06]\n", "DMI: [-9.31336133e-01 -7.86063119e-04 1.83575526e-06]\n",
"Symmetric-anisotropy: [ 2.03042884e+00 1.04458862e+00 -1.40962466e-03 -6.58426045e-04\n", "Symmetric-anisotropy: [ 2.65595540e+00 -2.44949089e+00 -1.40962466e-03 -6.58426045e-04\n",
" -6.97969537e-02]\n", " -6.97969537e-02]\n",
"Energies for debugging: \n",
"array([[-7.40776791e+00, -8.61539179e-04, 1.00113309e-03,\n",
" -7.40552488e+00],\n",
" [-7.40477088e+00, 6.58426045e-07, -9.13700193e-07,\n",
" -7.40266246e+00],\n",
" [-7.40364830e+00, 1.41146041e-06, 1.40778890e-06,\n",
" -7.40364662e+00]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-7.40266246, -7.4036483 , -7.40776791])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"-7.402662463889994 -7.403646622630278\n",
"\n", "\n",
"[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n", "[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -60.89330922309355\n", "Isotropic: -63.511236909297565\n",
"DMI: [-9.32966923e-01 -8.92579299e-04 -2.04258659e-06]\n", "DMI: [-9.32966923e-01 -8.92579299e-04 -2.04258659e-06]\n",
"Symmetric-anisotropy: [-5.95741551e+00 7.27737654e+00 6.90431275e-04 -8.11057566e-04\n", "Symmetric-anisotropy: [-3.33948782e+00 1.29796666e+00 6.90431275e-04 -8.11057566e-04\n",
" -5.49031203e-06]\n", " -5.49031203e-06]\n",
"Energies for debugging: \n",
"array([[-6.22132703e-02, -9.32961433e-04, 9.32972414e-04,\n",
" -6.14697157e-02],\n",
" [-6.75757803e-02, 8.11057566e-07, -9.74101032e-07,\n",
" -6.68507247e-02],\n",
" [-5.36159327e-02, -6.92473862e-07, -6.88388688e-07,\n",
" -5.36168088e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-0.06685072, -0.05361593, -0.06221327])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"-0.0668507247298092 -0.05361680878933305\n",
"\n", "\n",
"[4]Fe(2) [3]Fe(2) [0 0 0] d [Ang] Not yet.\n", "[4]Fe(2) [3]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -60.893309223093574\n", "Isotropic: -63.511236909297594\n",
"DMI: [9.32966923e-01 8.92579299e-04 2.04258658e-06]\n", "DMI: [9.32966923e-01 8.92579299e-04 2.04258658e-06]\n",
"Symmetric-anisotropy: [-5.95741551e+00 7.27737654e+00 6.90431275e-04 9.74101032e-04\n", "Symmetric-anisotropy: [-3.33948782e+00 1.29796666e+00 6.90431275e-04 9.74101032e-04\n",
" -5.49031203e-06]\n", " -5.49031203e-06]\n",
"Energies for debugging: \n",
"array([[-6.22132703e-02, 9.32972414e-04, -9.32961433e-04,\n",
" -6.14697157e-02],\n",
" [-6.75757803e-02, -9.74101032e-07, 8.11057566e-07,\n",
" -6.68507247e-02],\n",
" [-5.36159327e-02, -6.88388689e-07, -6.92473862e-07,\n",
" -5.36168088e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-0.06685072, -0.05361593, -0.06221327])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"-0.06685072472980924 -0.05361680878933306\n",
"\n", "\n",
"[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n", "[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -60.55651225519789\n", "Isotropic: -60.982930301608\n",
"DMI: [ 3.78506176e+00 -6.13838308e+00 3.59037036e-03]\n", "DMI: [ 3.78506176e+00 -6.13838308e+00 3.59037036e-03]\n",
"Symmetric-anisotropy: [-0.34565796 0.65919757 0.07106945 -6.23149871 -0.0424978 ]\n", "Symmetric-anisotropy: [ 0.08076008 0.11287844 0.07106945 -6.23149871 -0.0424978 ]\n",
"Energies for debugging: \n",
"array([[-6.08700519e-02, 3.82755956e-03, -3.74256396e-03,\n",
" -6.11765688e-02],\n",
" [-6.06451611e-02, 6.23149871e-03, -6.04526746e-03,\n",
" -6.09021702e-02],\n",
" [-5.98973147e-02, -6.74790753e-05, -7.46598160e-05,\n",
" -5.98149915e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-0.06090217, -0.05989731, -0.06087005])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"-0.06090217021953539 -0.059814991464384966\n",
"\n", "\n",
"[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n", "[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -60.54974989595536\n", "Isotropic: -60.97738429102214\n",
"DMI: [-3.79945963e+00 6.15244494e+00 3.58990840e-03]\n", "DMI: [-3.79945963e+00 6.15244494e+00 3.58990840e-03]\n",
"Symmetric-anisotropy: [-0.33638052 0.65239116 0.07106826 6.24185638 0.03636701]\n", "Symmetric-anisotropy: [0.09125387 0.11162376 0.07106826 6.24185638 0.03636701]\n",
"Energies for debugging: \n",
"array([[-6.08657605e-02, -3.83582664e-03, 3.76309262e-03,\n",
" -6.11802619e-02],\n",
" [-6.06341379e-02, -6.24185638e-03, 6.06303351e-03,\n",
" -6.08861304e-02],\n",
" [-5.98973587e-02, -6.74783547e-05, -7.46581715e-05,\n",
" -5.98150413e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-0.06088613, -0.05989736, -0.06086576])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"-0.06088613041916854 -0.05981504131171201\n",
"\n", "\n",
"[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n", "[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.6253295899433216\n", "Isotropic: -6.828322238590878\n",
"DMI: [5.95251705 7.64859703 6.50501652]\n", "DMI: [5.95251705 7.64859703 6.50501652]\n",
"Symmetric-anisotropy: [-0.65822877 0.72396528 -0.031302 7.69961304 0.03239586]\n", "Symmetric-anisotropy: [-0.45523613 0.13725614 -0.031302 7.69961304 0.03239586]\n",
"Energies for debugging: \n",
"array([[-0.00669107, 0.00592012, -0.00598491, -0.00651034],\n",
" [-0.00748301, -0.00769961, 0.00759758, -0.00728356],\n",
" [-0.00590136, 0.00653632, -0.00647371, -0.00567313]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-0.00728356, -0.00590136, -0.00669107])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"-0.007283558363709989 -0.005673134248977463\n",
"\n", "\n",
"[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n", "[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.123086646494101\n", "Isotropic: -6.332622110203909\n",
"DMI: [6.19414647 4.23019689 6.50504332]\n", "DMI: [6.19414647 4.23019689 6.50504332]\n",
"Symmetric-anisotropy: [ 0.32693117 0.22187887 -0.03129943 4.24610256 -0.09833472]\n", "Symmetric-anisotropy: [ 0.53646663 -0.33927457 -0.03129943 4.24610256 -0.09833472]\n",
"Energies for debugging: \n",
"array([[-0.0066719 , 0.00629248, -0.00609581, -0.00652981],\n",
" [-0.00599877, -0.0042461 , 0.00421429, -0.00579616],\n",
" [-0.00590121, 0.00653634, -0.00647374, -0.00567299]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-0.00579616, -0.00590121, -0.0066719 ])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"-0.005796155475608501 -0.00567298926736884\n",
"\n", "\n",
"================================================================================================================================================================\n", "================================================================================================================================================================\n",
"Runtime information: \n", "Runtime information: \n",
"Total runtime: 118.107833833 s\n", "Total runtime: 112.18818 s\n",
"----------------------------------------------------------------------------------------------------------------------------------------------------------------\n", "----------------------------------------------------------------------------------------------------------------------------------------------------------------\n",
"Initial setup: 0.12060429199999945 s\n", "Initial setup: 0.13208074999999986 s\n",
"Hamiltonian conversion and XC field extraction: 0.558 s\n", "Hamiltonian conversion and XC field extraction: 0.530 s\n",
"Pair and site datastructure creatrions: 0.011 s\n", "Pair and site datastructure creatrions: 0.010 s\n",
"k set cration and distribution: 0.018 s\n", "k set cration and distribution: 0.014 s\n",
"Rotating XC potential: 0.214 s\n", "Rotating XC potential: 0.220 s\n",
"Greens function inversion: 117.061 s\n", "Greens function inversion: 111.167 s\n",
"Calculate energies and magnetic components: 0.127 s\n" "Calculate energies and magnetic components: 0.115 s\n"
] ]
} }
], ],

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