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13 lines
767 B
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13 lines
767 B
ReStructuredText
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ao_tc_eff_map
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=============
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This is a module to obtain the integrals on the AO basis of the SCALAR HERMITIAN
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effective potential defined in Eq. 32 of JCP 154, 084119 (2021)
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It also contains the modification by a one-body Jastrow factor.
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The main routine/providers are
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+) ao_tc_sym_two_e_pot_map : map of the SCALAR PART of total effective two-electron on the AO basis in PHYSICIST notations. It might contain the two-electron term coming from the one-e correlation factor.
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+) get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) : routine to get the integrals from ao_tc_sym_two_e_pot_map.
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+) ao_tc_sym_two_e_pot(i,j,k,l) : FUNCTION that returns the scalar part of TC-potential EXCLUDING the erf(mu r12)/r12. See two_e_ints_gauss.irp.f for more details.
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