mirror of https://github.com/QMCPACK/qmcpack.git
68 lines
1.4 KiB
Python
Executable File
68 lines
1.4 KiB
Python
Executable File
#! /usr/bin/env python3
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'''
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Gamma point post-HF calculation needs only real integrals.
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Methods implemented in finite-size system can be directly used here without
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any modification.
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'''
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import numpy as np
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from pyscf.pbc import gto, scf, dft
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from pyscf import gto as Mgto
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#from mpi4pyscf.pbc import df
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from pyscf.pbc import df
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from pyscf.pbc import ao2mo
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from pyscf.pbc import tools
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from pyscf.pbc.tools.pbc import super_cell
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nmp = [1, 1, 1]
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cell = gto.Cell()
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cell.a = '''
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3.37316115 3.37316115 0.00000000
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0.00000000 3.37316115 3.37316115
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3.37316115 0.00000000 3.37316115'''
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cell.atom = '''
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C 0.00000000 0.00000000 0.00000000
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C 1.686580575 1.686580575 1.686580575
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'''
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cell.basis='bfd-vtz'
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cell.ecp = 'bfd'
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cell.unit='B'
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cell.drop_exponent=0.1
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cell.ke_cutoff = 120 # Kinetic energy cut-off. Check the convergence!
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cell.verbose = 5
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cell.build()
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supcell = super_cell(cell, nmp)
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supcell.mesh = cell.mesh*nmp // 2 * 2 + 1 # Define FFT mesh for supercell. Do not modify!!
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mydf = df.FFTDF(supcell)
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mydf.auxbasis = 'weigend'
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kpts=[]
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mf = dft.RKS(supcell)
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mf.xc = 'lda'
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mf.exxdiv = 'ewald'
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mf.with_df = mydf
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e_scf=mf.kernel()
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assert mf.converged
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ener = open('e_scf','w')
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ener.write('%s\n' % (e_scf))
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title="C_Diamond"
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from PyscfToQmcpack_Spline import pyscf2qmcpackspline
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pyscf2qmcpackspline(supcell,mf,title=title,kpts=kpts)
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