Include dependency graph for semi_empirical_int_utils.f90:
Go to the source code of this file.
Namespaces | |
| namespace | semi_empirical_int_utils |
Utilities for Integrals for semi-empiric methods. | |
Functions | |
| REAL(KIND=dp), public | semi_empirical_int_utils::ijkl_sp (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, se_int_screen, itype, error) |
| General driver for computing semi-empirical integrals <ij|kl> with sp basis set. This code uses the old definitions of quadrupoles and therefore cannot be used for integrals involving d-orbitals (which require a definition of quadrupoles based on the rotational invariant property) | |
| REAL(KIND=dp), public | semi_empirical_int_utils::d_ijkl_sp (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, se_int_screen, itype, error) |
| General driver for computing derivatives of semi-empirical integrals <ij|kl> with sp basis set. This code uses the old definitions of quadrupoles and therefore cannot be used for integrals involving d-orbitals (which requires a definition of quadrupoles based on the rotational invariant property) | |
| REAL(KIND=dp) | semi_empirical_int_utils::ijkl_sp_low (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_screen, iscreen, shortrange, pc_coulomb_int, max_multipole, itype, eval, error) |
| Low level general driver for computing semi-empirical integrals <ij|kl> and their derivatives with sp basis set only. This code uses the old definitions of quadrupoles and therefore cannot be used for integrals involving d-orbitals (which require a definition of quadrupoles based on the rotational invariant property) | |
| REAL(KIND=dp) | semi_empirical_int_utils::charg_int_nri (r, l1_i, l2_i, m1_i, m2_i, da_i, db_i, add0, fact_screen, error) |
| Interaction function between two point-charge configurations NDDO sp-code Non-Rotational Invariant definition of quadrupoles r - Distance r12 l1,m - Quantum numbers for multipole of configuration 1 l2,m - Quantum numbers for multipole of configuration 2 da - charge separation of configuration 1 db - charge separation of configuration 2 add - additive term. | |
| REAL(KIND=dp) | semi_empirical_int_utils::dcharg_int_nri (r, l1_i, l2_i, m1_i, m2_i, da_i, db_i, add0, fact_screen, error) |
| Derivatives of interaction function between two point-charge configurations NDDO sp-code. Non-Rotational Invariant definition of quadrupoles. | |
| REAL(KIND=dp) | semi_empirical_int_utils::dcharg_int_nri_fs (r, l1_i, l2_i, m1_i, m2_i, da_i, db_i, add0, fact_screen, error) |
| Derivatives of interaction function between two point-charge configurations NDDO sp-code. The derivative takes care of the screening term only. Non-Rotational Invariant definition of quadrupoles. | |
| REAL(KIND=dp), public | semi_empirical_int_utils::ijkl_d (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, se_int_screen, itype, error) |
| General driver for computing semi-empirical integrals <ij|kl> involving d-orbitals. The choice of the linear quadrupole was REALLY unhappy in the first development of the NDDO codes. That choice makes impossible the merging of the integral code with or without d-orbitals unless a reparametrization of all NDDO codes for s and p orbitals will be performed.. more over the choice of the linear quadrupole does not make calculations rotational invariants (of course the rotational invariant can be forced). The definitions of quadrupoles for d-orbitals is the correct one in order to have the rotational invariant property by construction.. | |
| REAL(KIND=dp), public | semi_empirical_int_utils::d_ijkl_d (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, se_int_screen, itype, error) |
| General driver for computing the derivatives of semi-empirical integrals <ij|kl> involving d-orbitals. The choice of the linear quadrupole was REALLY unhappy in the first development of the NDDO codes. That choice makes impossible the merging of the integral code with or without d-orbitals unless a reparametrization of all NDDO codes for s and p orbitals will be performed.. more over the choice of the linear quadrupole does not make calculations rotational invariants (of course the rotational invariant can be forced). The definitions of quadrupoles for d-orbitals is the correct one in order to have the rotational invariant property by construction.. | |
| REAL(KIND=dp) | semi_empirical_int_utils::ijkl_d_low (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_screen, iscreen, shortrange, pc_coulomb_int, max_multipole, itype, eval, error) |
| Low level general driver for computing semi-empirical integrals <ij|kl> and their derivatives involving d-orbitals. The choice of the linear quadrupole was REALLY unhappy in the first development of the NDDO codes. That choice makes impossible the merging of the integral code with or without d-orbitals unless a reparametrization of all NDDO codes for s and p orbitals will be performed.. more over the choice of the linear quadrupole does not make calculations rotational invariants (of course the rotational invariant can be forced). The definitions of quadrupoles for d-orbitals is the correct one in order to have the rotational invariant property by construction.. | |
| REAL(KIND=dp) | semi_empirical_int_utils::charg_int_ri (r, l1_i, l2_i, m, da_i, db_i, add0, fact_screen, error) |
| Interaction function between two point-charge configurations (MNDO/d) Rotational invariant property built-in in the quadrupole definition r - Distance r12 l1,m - Quantum numbers for multipole of configuration 1 l2,m - Quantum numbers for multipole of configuration 2 da - charge separation of configuration 1 db - charge separation of configuration 2 add - additive term. | |
| REAL(KIND=dp) | semi_empirical_int_utils::dcharg_int_ri (r, l1_i, l2_i, m, da_i, db_i, add0, fact_screen, error) |
| Derivatives of the interaction function between two point-charge configurations (MNDO/d) Rotational invariant property built-in in the quadrupole definition r - Distance r12 l1,m - Quantum numbers for multipole of configuration 1 l2,m - Quantum numbers for multipole of configuration 2 da - charge separation of configuration 1 db - charge separation of configuration 2 add - additive term. | |
| REAL(KIND=dp) | semi_empirical_int_utils::dcharg_int_ri_fs (r, l1_i, l2_i, m, da_i, db_i, add0, fact_screen, error) |
| Derivatives of the interaction function between two point-charge configurations (MNDO/d). This derivative takes into account only the tapering term Rotational invariant property built-in in the quadrupole definition r - Distance r12 l1,m - Quantum numbers for multipole of configuration 1 l2,m - Quantum numbers for multipole of configuration 2 da - charge separation of configuration 1 db - charge separation of configuration 2 add - additive term. | |
| recursive subroutine, public | semi_empirical_int_utils::rotmat (sepi, sepj, rjiv, r, ij_matrix, do_derivatives, do_invert, debug_invert, error) |
| Computes the general rotation matrices for the integrals between I and J (J>=I) | |
| recursive subroutine, public | semi_empirical_int_utils::rot_2el_2c_first (sepi, sepj, rijv, se_int_control, se_taper, invert, ii, kk, rep, logv, ij_matrix, v, lgrad, rep_d, v_d, logv_d, drij, error) |
| First Step of the rotation of the two-electron two-center integrals in SPD basis. | |
| subroutine, public | semi_empirical_int_utils::store_2el_2c_diag (limij, limkl, ww, w, ww_dx, ww_dy, ww_dz, dw, error) |
| Store the two-electron two-center integrals in diagonal form. | |
Variables | |
| LOGICAL, parameter, private | semi_empirical_int_utils::debug_this_module = .FALSE. |
| CHARACTER(len=*), parameter, private | semi_empirical_int_utils::moduleN = 'semi_empirical_int_utils' |
