Refactor Hessian classes (pyscf#290)

* refactor hessian class * fixed bug in df.hessian.uhf * update license * format code * support h function in hessian.jk * unit test * optimize df hessian memory usage * more accurate memory estimate for hessian * _gen_jk -> _get_jk_ip * with_j and with_k for hessian * memory estimate * tested on 095 molecule * improve make_h1 in df.hessian * bugfix * use sorted_mol * assert hermi==1 * typo in uhf.hessian * inject gen_response into soscf * remove print
bytedance · Dec 28, 2024 · ad52eba · ad52eba
1 parent 9d28f26
commit ad52eba
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diff --git a/examples/dft_driver.py b/examples/dft_driver.py
@@ -52,7 +52,7 @@
 mf_df.direct_scf_tol = 1e-14
 mf_df.conv_tol = 1e-10
 mf_df.chkfile = None
-mf_df.conv_tol_cpscf = 1e-3
+mf_df.conv_tol_cpscf = 1e-6
 e_tot = mf_df.kernel()
 scf_time = time.time() - start_time
 print(f'compute time for energy: {scf_time:.3f} s')