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| subroutine, public | ai_moments::diff_momop_velocity (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, difmab, lambda, iatom, jatom) |
| | This returns the derivative of the moment integrals [a|\mu|b], with respect to the primitive on the right difmab(:, :, beta, alpha) = < a | r_beta | ∂_alpha b > * (iatom - jatom) More...
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| subroutine, public | ai_moments::diff_momop2 (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, difmab, mab_ext, deltaR, iatom, jatom) |
| | This returns the derivative of the moment integrals [a|\mu|b], with respect to the position of the primitive on the left and right, i.e. [da/dR_ai|\mu|b] + [a|\mu|d/dR_bi] [da/dR_ai|\mu|b] = 2*zeta*[a+1i|\mu|b] - Ni(a)[a-1i|\mu|b] [a|\mu|d/dR_bi] = 2*zetb*[a|\mu|b+1i] - Ni(b)[a|\mu|b-1i] order indicates the max order of the moment operator to be calculated 1: dipole 2: quadrupole ... More...
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| subroutine, public | ai_moments::contract_cossin (cos_block, sin_block, iatom, ncoa, nsgfa, sgfa, sphi_a, ldsa, jatom, ncob, nsgfb, sgfb, sphi_b, ldsb, cosab, sinab, ldab, work, ldwork) |
| | ... More...
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| subroutine, public | ai_moments::cossin (la_max_set, npgfa, zeta, rpgfa, la_min_set, lb_max, npgfb, zetb, rpgfb, lb_min, rac, rbc, kvec, cosab, sinab, dcosab, dsinab) |
| | ... More...
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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) |
| | ... More...
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| subroutine, public | ai_moments::diffop (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, rab, difab) |
| | This returns the derivative of the overlap integrals [a|b], with respect to the position of the primitive on the left, i.e. [da/dR_ai|b] = 2*zeta*[a+1i|b] - Ni(a)[a-1i|b]. More...
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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) |
| | This returns the derivative of the moment integrals [a|\mu|b], with respect to the position of the primitive on the left, i.e. [da/dR_ai|\mu|b] = 2*zeta*[a+1i|\mu|b] - Ni(a)[a-1i|\mu|b] order indicates the max order of the moment operator to be calculated 1: dipole 2: quadrupole ... More...
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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]. More...
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1.9.1