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| subroutine, public | ai_moments::contract_expikr (cos_block, sin_block, iatom, ncoa, nsgfa, sgfa, sphi_a, ldsa, jatom, ncob, nsgfb, sgfb, sphi_b, ldsb, expab, work, ldwork, ordered) |
| | Contract complex primitive integrals into real cosine and sine AO blocks.
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| subroutine, public | ai_moments::expikr (la_max_set, npgfa, zeta, rpgfa, la_min_set, lb_max, npgfb, zetb, rpgfb, lb_min, rac, rbc, kvec, expab, dexpab, dexpba, momentab) |
| | Evaluate primitive exp(i k.r) integrals through the complex overlap recurrence.
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| subroutine, public | ai_moments::moment (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lc_max, rac, rbc, mab, overlap) |
| | ...
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| subroutine, public | ai_moments::diff_momop (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, difmab, mab_ext, deltar, lambda, iatom, jatom) |
| | This returns the derivative of the moment integrals [a|\mu|b]. By default, it differentiates the primitive on the right: [a|\mu|d/dR_bi] = 2*zetb*[a|\mu|b+1i] - Ni(b)[a|\mu|b-1i] A weighted derivative combines the left and right primitive derivatives using deltaR for the corresponding atom centers. order indicates the max order of the moment operator to be calculated 1: dipole 2: quadrupole ...
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| subroutine, public | ai_moments::dipole_force (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, pab, forcea, forceb) |
| | This returns the derivative of the dipole integrals [a|x|b], with respect to the position of the primitive on the left and right, i.e. [da/dR_ai|\mu|b] = 2*zeta*[a+1i|\mu|b] - Ni(a)[a-1i|\mu|b].
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1.15.0