(git:0de0cc2)
libint_2c_3c.F File Reference

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Modules

module  libint_2c_3c
 2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: Coulomb, Truncated Coulomb, Short Range (erfc), Overlap
 

Functions/Subroutines

subroutine, public libint_2c_3c::eri_3center (int_abc, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, lc_min, lc_max, npgfc, zetc, rpgfc, rc, dab, dac, dbc, lib, potential_parameter, int_abc_ext)
 Computes the 3-center electron repulsion integrals (ab|c) for a given set of cartesian gaussian orbitals. More...
 
subroutine, public libint_2c_3c::eri_3center_derivs (der_abc_1, der_abc_2, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, lc_min, lc_max, npgfc, zetc, rpgfc, rc, dab, dac, dbc, lib, potential_parameter, der_abc_1_ext, der_abc_2_ext)
 Computes the derivatives of the 3-center electron repulsion integrals (ab|c) for a given set of cartesian gaussian orbitals. Returns x,y,z derivatives for 1st and 2nd center. More...
 
subroutine, public libint_2c_3c::eri_2center (int_ab, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, dab, lib, potential_parameter)
 Computes the 2-center electron repulsion integrals (a|b) for a given set of cartesian gaussian orbitals. More...
 
pure logical function, public libint_2c_3c::compare_potential_types (potential1, potential2)
 Helper function to compare libint_potential_types. More...
 
subroutine, public libint_2c_3c::eri_2center_derivs (der_ab, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, dab, lib, potential_parameter)
 Computes the 2-center derivatives of the electron repulsion integrals (a|b) for a given set of cartesian gaussian orbitals. Returns the derivatives wrt to the first center. More...
 

Variables

real(kind=dp), parameter, public libint_2c_3c::cutoff_screen_factor = 1.0001_dp