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changed the second reference directions vw

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class-solution
Daniel Pozsar 3 months ago
parent 445cb69fdb
commit 2719881ea6
1 changed files with 32 additions and 112 deletions
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144
test.ipynb
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@ -9,7 +9,7 @@
"name": "stderr", "name": "stderr",
"output_type": "stream", "output_type": "stream",
"text": [ "text": [
"[Mac:46988] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/3640262656/sm_segment.Mac.501.d8fa0000.0 could be created.\n" "[Mac:47146] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/4070375424/sm_segment.Mac.501.f29d0000.0 could be created.\n"
] ]
} }
], ],
@ -61,7 +61,7 @@
"# we can have some default for this\n", "# we can have some default for this\n",
"ref_xcf_orientations = [\n", "ref_xcf_orientations = [\n",
" dict(o=np.array([1, 0, 0]), vw=[np.array([0, 1, 0]), np.array([0, 0, 1])]),\n", " dict(o=np.array([1, 0, 0]), vw=[np.array([0, 1, 0]), np.array([0, 0, 1])]),\n",
" dict(o=np.array([0, 1, 0]), vw=[np.array([1, 0, 0]), np.array([0, 0, 1])]),\n", " dict(o=np.array([0, 1, 0]), vw=[np.array([0, 0, 1]), np.array([1, 0, 0])]),\n",
" dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]),\n", " dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]),\n",
"]\n", "]\n",
"\n", "\n",
@ -74,26 +74,10 @@
"# pair information\n", "# pair information\n",
"pairs=[dict(ai=0,aj=1,Ruc=np.array([0,0,0])), # isotropic should be -82 meV\n", "pairs=[dict(ai=0,aj=1,Ruc=np.array([0,0,0])), # isotropic should be -82 meV\n",
" dict(ai=1,aj=0,Ruc=np.array([0,0,0])),\n", " dict(ai=1,aj=0,Ruc=np.array([0,0,0])),\n",
" dict(ai=0,aj=1,Ruc=np.array([1,0,0])),\n", " dict(ai=0,aj=2,Ruc=np.array([0,0,0])), # these should all be around -41.9 in the isotropic part\n",
" dict(ai=0,aj=1,Ruc=np.array([-1,0,0])),\n", " dict(ai=1,aj=2,Ruc=np.array([0,0,0])),\n",
" dict(ai=1,aj=0,Ruc=np.array([1,0,0])),\n",
" dict(ai=1,aj=0,Ruc=np.array([-1,0,0])),\n",
" dict(ai=0,aj=2,Ruc=np.array([0,0,0])), # isotropic should be -82 meV\n",
" dict(ai=2,aj=0,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=0,aj=2,Ruc=np.array([-1,0,0])),\n",
" dict(ai=2,aj=0,Ruc=np.array([1,0,0])),\n", " dict(ai=1,aj=2,Ruc=np.array([-1,0,0]))\n",
" dict(ai=2,aj=0,Ruc=np.array([-1,0,0])),\n",
" dict(ai=1,aj=2,Ruc=np.array([0,0,0])), # isotropic should be -82 meV\n",
" dict(ai=2,aj=1,Ruc=np.array([0,0,0])),\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",
" dict(ai=2,aj=1,Ruc=np.array([1,0,0])),\n",
" dict(ai=2,aj=1,Ruc=np.array([-1,0,0])),\n",
"# dict(ai=0,aj=2,Ruc=np.array([0,0,0])), # 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=0,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",
"# Brilloun zone sampling and Green function contour integral\n", "# Brilloun zone sampling and Green function contour integral\n",
@ -373,7 +357,7 @@
"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 [01:54<00:00, 3.50it/s]\n" "k loop: 100%|██████████| 400/400 [01:50<00:00, 3.61it/s]\n"
] ]
} }
], ],
@ -460,7 +444,7 @@
"[0 0 1]\n", "[0 0 1]\n",
"Quantization axis and perpendicular rotation directions:\n", "Quantization axis and perpendicular rotation directions:\n",
"[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]\n", "[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]\n",
"[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]\n", "[0 1 0] --» [array([0, 0, 1]), array([1, 0, 0])]\n",
"[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]\n", "[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]\n",
"================================================================================\n", "================================================================================\n",
"number of k points: 20\n", "number of k points: 20\n",
@ -483,112 +467,48 @@
"Atom1 Atom2 [i j k] d [Ang]\n", "Atom1 Atom2 [i j k] d [Ang]\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: -61.134994398006846\n",
"DMI: [-5.95741551e+00 7.27737654e+00 6.90431275e-04 -8.11057566e-04\n", "DMI: [-6.44078586e+00 7.51906171e+00 6.90431275e-04 9.74101032e-04\n",
" -5.49031203e-06]\n", " -5.49031203e-06]\n",
"Symmetric-anisotropy: [-9.32966923e-01 -8.92579299e-04 -2.04258659e-06]\n", "Symmetric-anisotropy: [-9.32966923e-01 8.92579299e-04 -2.04258659e-06]\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: -61.134994398006846\n",
"DMI: [-5.95741551e+00 7.27737654e+00 6.90431275e-04 9.74101032e-04\n", "DMI: [-6.44078586e+00 7.51906171e+00 6.90431275e-04 -8.11057566e-04\n",
" -5.49031203e-06]\n", " -5.49031203e-06]\n",
"Symmetric-anisotropy: [9.32966923e-01 8.92579299e-04 2.04258658e-06]\n", "Symmetric-anisotropy: [ 9.32966923e-01 -8.92579299e-04 2.04258658e-06]\n",
"\n",
"[3]Fe(2) [4]Fe(2) [1 0 0] d [Ang] Not yet.\n",
"Isotropic: -5.18321908763579\n",
"DMI: [ 3.13107649e-01 -2.86575057e+00 -3.96167335e-03 -1.29957868e-03\n",
" 6.62948167e-04]\n",
"Symmetric-anisotropy: [ 7.54607469e-01 -3.65941357e-04 6.25389009e-06]\n",
"\n",
"[3]Fe(2) [4]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -2.7142498730523856\n",
"DMI: [-2.19746937e+00 2.29055415e+00 2.34394278e-03 1.50675426e-03\n",
" -6.09018501e-04]\n",
"Symmetric-anisotropy: [ 5.95948398e-01 3.07302224e-04 -7.07077562e-06]\n",
"\n",
"[4]Fe(2) [3]Fe(2) [1 0 0] d [Ang] Not yet.\n",
"Isotropic: -5.1832190876357895\n",
"DMI: [ 3.13107649e-01 -2.86575057e+00 -3.96167335e-03 -5.67695971e-04\n",
" 6.62948167e-04]\n",
"Symmetric-anisotropy: [-7.54607469e-01 3.65941357e-04 -6.25389009e-06]\n",
"\n",
"[4]Fe(2) [3]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -2.7142498730523856\n",
"DMI: [-2.19746937e+00 2.29055415e+00 2.34394278e-03 8.92149814e-04\n",
" -6.09018501e-04]\n",
"Symmetric-anisotropy: [-5.95948398e-01 -3.07302224e-04 7.07077562e-06]\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: -60.47084255793878\n",
"DMI: [-0.34565796 0.65919757 0.07106945 -6.23149871 -0.0424978 ]\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", "Symmetric-anisotropy: [3.78506176e+00 6.13838308e+00 3.59037036e-03]\n",
"\n",
"[5]Fe(2) [3]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -60.55651225519789\n",
"DMI: [-0.34565796 0.65919757 0.07106945 6.04526746 -0.0424978 ]\n",
"Symmetric-anisotropy: [-3.78506176e+00 6.13838308e+00 -3.59037036e-03]\n",
"\n",
"[3]Fe(2) [5]Fe(2) [1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.195409515207066\n",
"DMI: [ 0.43339655 -0.0082926 -0.02449158 -4.29956631 0.11079992]\n",
"Symmetric-anisotropy: [-6.15061206 -4.30227417 -6.15177586]\n",
"\n",
"[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.6253295899433216\n",
"DMI: [-0.65822877 0.72396528 -0.031302 7.69961304 0.03239586]\n",
"Symmetric-anisotropy: [5.95251705 7.64859703 6.50501652]\n",
"\n",
"[5]Fe(2) [3]Fe(2) [1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.195409515207066\n",
"DMI: [ 0.43339655 -0.0082926 -0.02449158 4.30498203 0.11079992]\n",
"Symmetric-anisotropy: [6.15061206 4.30227417 6.15177586]\n",
"\n",
"[5]Fe(2) [3]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.625329589943322\n",
"DMI: [-0.65822877 0.72396528 -0.031302 -7.59758103 0.03239586]\n",
"Symmetric-anisotropy: [-5.95251705 -7.64859703 -6.50501652]\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: -60.46575240352053\n",
"DMI: [-0.33638052 0.65239116 0.07106826 6.24185638 0.03636701]\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", "Symmetric-anisotropy: [-3.79945963e+00 -6.15244494e+00 3.58990840e-03]\n",
"\n",
"[5]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -60.54974989595536\n",
"DMI: [-0.33638052 0.65239116 0.07106826 -6.06303351 0.03636701]\n",
"Symmetric-anisotropy: [ 3.79945963e+00 -6.15244494e+00 -3.58990840e-03]\n",
"\n", "\n",
"[4]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: -6.668796801519501\n", "Isotropic: -6.691813632755354\n",
"DMI: [-0.51933442 0.46514443 -0.02449076 -7.64463717 -0.034974 ]\n", "DMI: [-0.79119686 0.79044933 -0.031302 -7.59758103 0.03239586]\n",
"Symmetric-anisotropy: [-5.98557452 -7.57606642 -6.151802 ]\n", "Symmetric-anisotropy: [ 5.95251705 -7.64859703 6.50501652]\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: -6.190626204103167\n",
"DMI: [ 0.32693117 0.22187887 -0.03129943 4.24610256 -0.09833472]\n", "DMI: [ 0.19185206 0.28941842 -0.03129943 -4.21429122 -0.09833472]\n",
"Symmetric-anisotropy: [6.19414647 4.23019689 6.50504332]\n", "Symmetric-anisotropy: [ 6.19414647 -4.23019689 6.50504332]\n",
"\n",
"[5]Fe(2) [4]Fe(2) [1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.668796801519501\n",
"DMI: [-0.51933442 0.46514443 -0.02449076 7.50749567 -0.034974 ]\n",
"Symmetric-anisotropy: [5.98557452 7.57606642 6.151802 ]\n",
"\n",
"[5]Fe(2) [4]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -6.123086646494101\n",
"DMI: [ 0.32693117 0.22187887 -0.03129943 -4.21429122 -0.09833472]\n",
"Symmetric-anisotropy: [-6.19414647 -4.23019689 -6.50504332]\n",
"\n", "\n",
"================================================================================\n", "================================================================================\n",
"Runtime information: \n", "Runtime information: \n",
"Total runtime: 115.376056542\n", "Total runtime: 111.725750458\n",
"--------------------------------------------------------------------------------\n", "--------------------------------------------------------------------------------\n",
"Initial setup: 0.12399554200000007\n", "Initial setup: 0.20263604099999988\n",
"Hamiltonian conversion and XC field extraction: 0.636 s\n", "Hamiltonian conversion and XC field extraction: 0.595 s\n",
"Pair and site datastructure creatrions: 0.020 s\n", "Pair and site datastructure creatrions: 0.011 s\n",
"k set cration and distribution: 0.019 s\n", "k set cration and distribution: 0.019 s\n",
"Rotating XC potential: 0.210 s\n", "Rotating XC potential: 0.210 s\n",
"Greens function inversion: 114.239 s\n", "Greens function inversion: 110.600 s\n",
"Calculate energies and magnetic components: 0.128 s\n" "Calculate energies and magnetic components: 0.087 s\n"
] ]
} }
], ],

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