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update samples/
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‎samples/cookbook/rohf-orb-rot/input.dat‎

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#! Test if DGAS's orbital rotation code matches expected values.
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#! The first two calculations compute the X (symm A'') and A (symm A') states of HO2 in Cs
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#! by restricting the occupations of the two states.
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#! The second two calculations compute the X and A states of HO2 in C1. Computation
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#! of the A state requires a rotation of the HOMO and SOMO by 90 degrees
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#! (i.e., by swapping these two orbitals). The orb_rotate() function accomplishes this.
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# Restrict occupations to compute CCSD/6-31G energy of X state (symm A'') of HO2 in Cs.
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set {
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basis 6-31G
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reference rohf
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maxiter 500
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e_convergence 10
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d_convergence 10
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r_convergence 10
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freeze_core True
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scf_type pk
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docc [7, 1]
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socc [0, 1]
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}
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molecule ho2 {
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0 2
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O -0.6937342972 0.0081785728 0.0000000000
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O 0.6354757377 -0.0626608366 0.0000000000
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H 0.9246056151 0.8646730647 0.0000000000
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}
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scf_e, scf_wfn = energy('scf', return_wfn=True)
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ccsd_e, ccsd_wfn = energy('ccsd', return_wfn=True)
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clean()
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# Restrict occupations to compute CCSD/6-31G energy of A state (symm A') of HO2 in Cs.
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set {
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docc [6, 2]
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socc [1, 0]
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}
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scf_e, scf_wfn = energy('scf', return_wfn=True)
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ccsd_e, ccsd_wfn = energy('ccsd', return_wfn=True)
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clean()
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# Compute CCSD/6-31G energy of X state of HO2 in C1.
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set {
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docc [8]
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socc [1]
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}
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molecule ho2 {
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0 2
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O -0.6937342972 0.0081785728 0.0000000000
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O 0.6354757377 -0.0626608366 0.0000000000
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H 0.9246056151 0.8646730647 0.0000000000
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symmetry c1
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}
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scf_e, scf_wfn = energy('scf', return_wfn=True)
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ccsd_e, ccsd_wfn = energy('ccsd', return_wfn=True)
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# Rotate HOMO and SOMO by 90 degrees to obtain guess for A state of HO2 in C1.
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#orb_rotate(scf_wfn.Ca(), 0, 7, 8, 90.0)
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Matrix.rotate_columns(scf_wfn.Ca(), 0, 7, 8, math.pi / 2.0)
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fname = os.path.split(os.path.abspath(core.get_writer_file_prefix(scf_wfn.molecule().name())))[1]
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filename = os.path.join(core.IOManager.shared_object().get_default_path(), fname + ".180.npz")
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data = {}
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data.update(scf_wfn.Ca().np_write(None, prefix="Ca"))
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data.update(scf_wfn.Cb().np_write(None, prefix="Cb"))
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Ca_occ = scf_wfn.Ca_subset("SO", "OCC")
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data.update(Ca_occ.np_write(None, prefix="Ca_occ"))
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Cb_occ = scf_wfn.Cb_subset("SO", "OCC")
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data.update(Cb_occ.np_write(None, prefix="Cb_occ"))
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data["reference"] = core.get_option('SCF', 'REFERENCE')
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data["nsoccpi"] = scf_wfn.soccpi().to_tuple()
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data["ndoccpi"] = scf_wfn.doccpi().to_tuple()
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data["nalphapi"] = scf_wfn.nalphapi().to_tuple()
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data["nbetapi"] = scf_wfn.nbetapi().to_tuple()
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data["symmetry"] = scf_wfn.molecule().schoenflies_symbol()
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data["BasisSet"] = scf_wfn.basisset().name()
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data["BasisSet PUREAM"] = scf_wfn.basisset().has_puream()
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np.savez(filename, **data)
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# Read in rotated guess and compute CCSD/6-31G energy of A state of HO2 in C1.
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set {
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guess read
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}
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scf_e, scf_wfn = energy('scf', return_wfn=True)
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ccsd_e, ccsd_wfn = energy('ccsd', return_wfn=True)
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‎samples/cookbook/rohf-orb-rot/test.in‎

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#! Test if DGAS's orbital rotation code matches expected values.
2+
#! The first two calculations compute the X (symm A'') and A (symm A') states of HO2 in Cs
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#! by restricting the occupations of the two states.
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#! The second two calculations compute the X and A states of HO2 in C1. Computation
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#! of the A state requires a rotation of the HOMO and SOMO by 90 degrees
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#! (i.e., by swapping these two orbitals). The orb_rotate() function accomplishes this.
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# Restrict occupations to compute CCSD/6-31G energy of X state (symm A'') of HO2 in Cs.
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set {
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basis 6-31G
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reference rohf
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maxiter 500
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e_convergence 10
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d_convergence 10
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r_convergence 10
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freeze_core True
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scf_type pk
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docc [7, 1]
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socc [0, 1]
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}
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molecule ho2 {
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0 2
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O -0.6937342972 0.0081785728 0.0000000000
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O 0.6354757377 -0.0626608366 0.0000000000
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H 0.9246056151 0.8646730647 0.0000000000
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}
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scf_e, scf_wfn = energy('scf', return_wfn=True)
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ccsd_e, ccsd_wfn = energy('ccsd', return_wfn=True)
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compare_values(-150.108136116503147, scf_e, 6, 'X SCF energy') #TEST
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compare_values(-150.347533153677489, ccsd_e, 6, 'X CCSD energy') #TEST
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clean()
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# Restrict occupations to compute CCSD/6-31G energy of A state (symm A') of HO2 in Cs.
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set {
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docc [6, 2]
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socc [1, 0]
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}
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scf_e, scf_wfn = energy('scf', return_wfn=True)
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ccsd_e, ccsd_wfn = energy('ccsd', return_wfn=True)
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compare_values(-150.087298715913619, scf_e, 6, 'A SCF energy') #TEST
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compare_values(-150.312480530946573, ccsd_e, 6, 'A CCSD energy') #TEST
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clean()
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# Compute CCSD/6-31G energy of X state of HO2 in C1.
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set {
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docc [8]
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socc [1]
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}
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molecule ho2 {
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0 2
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O -0.6937342972 0.0081785728 0.0000000000
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O 0.6354757377 -0.0626608366 0.0000000000
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H 0.9246056151 0.8646730647 0.0000000000
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symmetry c1
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}
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scf_e, scf_wfn = energy('scf', return_wfn=True)
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ccsd_e, ccsd_wfn = energy('ccsd', return_wfn=True)
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compare_values(-150.108136116503147, scf_e, 6, 'X SCF energy') #TEST
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compare_values(-150.347533153677489, ccsd_e, 6, 'X CCSD energy') #TEST
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# Rotate HOMO and SOMO by 90 degrees to obtain guess for A state of HO2 in C1.
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#orb_rotate(scf_wfn.Ca(), 0, 7, 8, 90.0)
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Matrix.rotate_columns(scf_wfn.Ca(), 0, 7, 8, math.pi / 2.0)
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fname = os.path.split(os.path.abspath(core.get_writer_file_prefix(scf_wfn.molecule().name())))[1]
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filename = os.path.join(core.IOManager.shared_object().get_default_path(), fname + ".180.npz")
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data = {}
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data.update(scf_wfn.Ca().np_write(None, prefix="Ca"))
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data.update(scf_wfn.Cb().np_write(None, prefix="Cb"))
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Ca_occ = scf_wfn.Ca_subset("SO", "OCC")
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data.update(Ca_occ.np_write(None, prefix="Ca_occ"))
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Cb_occ = scf_wfn.Cb_subset("SO", "OCC")
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data.update(Cb_occ.np_write(None, prefix="Cb_occ"))
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data["reference"] = core.get_option('SCF', 'REFERENCE')
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data["nsoccpi"] = scf_wfn.soccpi().to_tuple()
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data["ndoccpi"] = scf_wfn.doccpi().to_tuple()
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data["nalphapi"] = scf_wfn.nalphapi().to_tuple()
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data["nbetapi"] = scf_wfn.nbetapi().to_tuple()
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data["symmetry"] = scf_wfn.molecule().schoenflies_symbol()
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data["BasisSet"] = scf_wfn.basisset().name()
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data["BasisSet PUREAM"] = scf_wfn.basisset().has_puream()
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np.savez(filename, **data)
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# Read in rotated guess and compute CCSD/6-31G energy of A state of HO2 in C1.
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set {
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guess read
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}
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scf_e, scf_wfn = energy('scf', return_wfn=True)
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ccsd_e, ccsd_wfn = energy('ccsd', return_wfn=True)
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compare_values(-150.087298715913619, scf_e, 6, 'A SCF energy') #TEST
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compare_values(-150.312480530946573, ccsd_e, 6, 'A CCSD energy') #TEST

‎samples/gcp/dft-custom-hybrid/input.dat‎

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#! DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py
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##ORCA v.4.0.1, cc-pVDZ, RI-MP2, no FC, GRID7
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# PW6B95
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# WB97X-D3
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# HF-3c
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# PBEh-3c
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# PBE0
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##Gaussian 09: 5D SP Int(Grid=99770)
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# wb97x
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# SOGGA11-X
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##Gaussian 16: cc-pvdz 5D SP int=(grid=99770)
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# MN15
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# MISSING:
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# "wpbe" : build_wpbe_superfunctional,
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# "wpbe0" : build_wpbe0_superfunctional,
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# "b5050lyp" : build_b5050lyp_superfunctional,
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molecule ne {
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0 1
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Ne
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}
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set df_scf_guess false
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set basis cc-pvdz
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set reference rks
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set dft_radial_points 99
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set dft_spherical_points 770
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set dft_block_scheme naive
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set scf_type direct
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edft = energy('hf3c/minix')
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compare_values(-127.718790886397, edft, 4, 'Ne: HF3c')
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clean()
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edft = energy('pbeh3c/def2-mSVP')
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compare_values(-128.695398806080, edft, 4, 'Ne: PBEh3c')
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clean()

‎samples/gcp/dft-custom-hybrid/test.in‎

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#! DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py
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##ORCA v.4.0.1, cc-pVDZ, RI-MP2, no FC, GRID7
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# PW6B95
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# WB97X-D3
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# HF-3c
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# PBEh-3c
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# PBE0
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##Gaussian 09: 5D SP Int(Grid=99770)
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# wb97x
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# SOGGA11-X
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##Gaussian 16: cc-pvdz 5D SP int=(grid=99770)
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# MN15
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# MISSING:
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# "wpbe" : build_wpbe_superfunctional,
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# "wpbe0" : build_wpbe0_superfunctional,
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# "b5050lyp" : build_b5050lyp_superfunctional,
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molecule ne {
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0 1
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Ne
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}
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set df_scf_guess false
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set basis cc-pvdz
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set reference rks
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set dft_radial_points 99
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set dft_spherical_points 770
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set dft_block_scheme naive
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set scf_type direct
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edft = energy('hf3c/minix')
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compare_values(-127.718790886397, edft, 4, 'Ne: HF3c')
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clean()
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edft = energy('pbeh3c/def2-mSVP')
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compare_values(-128.695398806080, edft, 4, 'Ne: PBEh3c')
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clean()

‎samples/gcp/hf3c-gradients/input.dat‎

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#! HF3C fd and analytical gradient
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molecule mol {
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O
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H 1 1.1
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H 1 1.1 2 109
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}
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set basis cc-pVDZ
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grad_fd = psi4.gradient("HF3C", dertype=0)
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grad = psi4.gradient("HF3c", dertype=1)
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compare_matrices(grad, grad_fd, 5, "HF3C fd gradient check")
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compare_matrices(ref, grad, 7, "HF3C analytical gradient check")

‎samples/gcp/hf3c-gradients/test.in‎

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#! HF3C fd and analytical gradient
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ref = psi4.Matrix.from_list([ #TEST
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[ -0.000000000000, 0.000000000000, -0.118041687256], #TEST
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[ 0.000000000000, -0.103275936355, 0.059020843628], #TEST
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[ -0.000000000000, 0.103275936355, 0.059020843628]]) #TEST
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molecule mol {
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O
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H 1 1.1
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H 1 1.1 2 109
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}
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set basis cc-pVDZ
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grad_fd = psi4.gradient("HF3C", dertype=0)
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grad = psi4.gradient("HF3c", dertype=1)
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compare_matrices(grad, grad_fd, 5, "HF3C fd gradient check")
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compare_matrices(ref, grad, 7, "HF3C analytical gradient check")

‎samples/gcp/hf3c-hessian/input.dat‎

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#! HF3C fd and analytical frequency
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# Changing ref freq on basis of diff after projection.
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# pre-proj all modes:array(['0.0027i', '0.0004', '0.0006', '950.8842', '1137.0842', '1217.0028', '2166.3889', '2804.6651', '3100.0664'],
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# pre-proj all modes:['0.0001i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0001' '2166.3889' '2804.6651' '3098.6811']
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molecule mol {
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O
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H 1 1.1
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H 1 1.1 2 109
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symmetry c1
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}
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set basis sto-3g
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scf_e_fd, scf_wfn_fd = psi4.frequency("HF3C", dertype=1, return_wfn=True, project_rot=True)
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freq_fd = scf_wfn_fd.frequencies()
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scf_e, scf_wfn = psi4.frequency("HF3C", dertype=2, return_wfn=True, project_rot=True)
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freq = scf_wfn.frequencies()
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‎samples/gcp/hf3c-hessian/test.in‎

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#! HF3C fd and analytical frequency
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ref = psi4.Vector.from_list([2166.389, 2804.665, 3098.681]) #TEST
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# Changing ref freq on basis of diff after projection.
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# pre-proj all modes:array(['0.0027i', '0.0004', '0.0006', '950.8842', '1137.0842', '1217.0028', '2166.3889', '2804.6651', '3100.0664'],
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# pre-proj all modes:['0.0001i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0001' '2166.3889' '2804.6651' '3098.6811']
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molecule mol {
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O
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H 1 1.1
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H 1 1.1 2 109
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symmetry c1
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}
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set basis sto-3g
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scf_e_fd, scf_wfn_fd = psi4.frequency("HF3C", dertype=1, return_wfn=True, project_rot=True)
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freq_fd = scf_wfn_fd.frequencies()
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scf_e, scf_wfn = psi4.frequency("HF3C", dertype=2, return_wfn=True, project_rot=True)
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freq = scf_wfn.frequencies()
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compare_vectors(freq, freq_fd, -1, "HF3C fd frequency check") #TEST
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compare_vectors(ref, freq, 2, "HF3C analytical frequency check") #TEST
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