pulkin / local-pyscf Goto Github PK

Implementation of local algorithms within pyscf

Python 100.00%

quantum-chemistry atomic-physics perturbation-theory numerical-physics materials-science condensed-matter pyscf local-algorithms many-body-physics

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local-pyscf's Issues

DCHF DIIS convergence problems

DCHF does not converge fast enough when using pyscf.diis. Disabling diis fixes problem for small models, however, the source of the issue is unknown.

local-pyscf/test_dchf.py

Line 61 in 18f2c3f

cls.h6dchf_3.kernel(fock_hook=None)

local-pyscf/test_dchf.py

Line 151 in 18f2c3f

e = self.h12dchf.kernel(tolerance=1e-9, fock_hook=None)

This plot demonstrates the issue:

LMP2 converence problems

LMP2, generally, converges only down to a limitedly small value. The reason may be improper transformation when transforming residuals into updated amplitudes.

local-pyscf/lmp2.py

Lines 101 to 111 in 7fca442

    
           basis = fock_basis_local[k] 
        
           virt_e = fock_energies_local[k] 
        
           # dual = numpy.linalg.inv(basis).T 
        
           v = common.transform(v, basis) 
        
           denominator = fock_occ[k[0], k[0]] + fock_occ[k[1], k[1]] - virt_e[:, numpy.newaxis] - virt_e[numpy.newaxis, :] 
        
           dt = v / denominator 
        
           dt_pao = common.transform(dt, basis.T) 
        
           result[k] = dt_pao 
        
           t2_diff = max(t2_diff, numpy.abs(dt_pao).max())

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	basis = fock_basis_local[k]
	virt_e = fock_energies_local[k]
	# dual = numpy.linalg.inv(basis).T
	v = common.transform(v, basis)

	denominator = fock_occ[k[0], k[0]] + fock_occ[k[1], k[1]] - virt_e[:, numpy.newaxis] - virt_e[numpy.newaxis, :]
	dt = v / denominator
	dt_pao = common.transform(dt, basis.T)

	result[k] = dt_pao
	t2_diff = max(t2_diff, numpy.abs(dt_pao).max())