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| subroutine, public | atom_utils::atom_set_occupation (ostring, occupation, wfnocc, multiplicity) |
| | Set occupation of atomic orbitals. More...
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| pure integer function, public | atom_utils::get_maxl_occ (occupation) |
| | Return the maximum orbital quantum number of occupied orbitals. More...
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| pure integer function, dimension(0:lmat), public | atom_utils::get_maxn_occ (occupation) |
| | Return the maximum principal quantum number of occupied orbitals. More...
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| pure subroutine, public | atom_utils::atom_denmat (pmat, wfn, nbas, occ, maxl, maxn) |
| | Calculate a density matrix using atomic orbitals. More...
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| subroutine, public | atom_utils::atom_density (density, pmat, basis, maxl, typ, rr) |
| | Map the electron density on an atomic radial grid. More...
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| subroutine, public | atom_utils::atom_write_zmp_restart (atom) |
| | ZMP subroutine to write external restart file. More...
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| subroutine, public | atom_utils::atom_read_zmp_restart (atom, doguess, iw) |
| | ZMP subroutine to read external restart file. More...
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| |
| subroutine, public | atom_utils::atom_read_external_density (density, atom, iw) |
| | ZMP subroutine to read external density from linear grid of density matrix. More...
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| subroutine, public | atom_utils::atom_read_external_vxc (vxc, atom, iw) |
| | ZMP subroutine to read external v_xc in the atomic code. More...
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| pure subroutine, public | atom_utils::atom_orbital_charge (charge, wfn, rcov, l, basis) |
| | ... More...
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| subroutine, public | atom_utils::atom_core_density (corden, potential, typ, rr) |
| | ... More...
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| pure subroutine, public | atom_utils::atom_local_potential (locpot, gthpot, rr) |
| | ... More...
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| pure subroutine, public | atom_utils::atom_orbital_max (rmax, wfn, rcov, l, basis) |
| | ... More...
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| pure subroutine, public | atom_utils::atom_orbital_nodes (node, wfn, rcov, l, basis) |
| | ... More...
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| pure subroutine, public | atom_utils::atom_wfnr0 (value, wfn, basis) |
| | ... More...
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| subroutine, public | atom_utils::atom_solve (hmat, umat, orb, ener, nb, nv, maxl) |
| | Solve the generalised eigenproblem for every angular momentum. More...
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| |
| subroutine, public | atom_utils::coulomb_potential_numeric (cpot, density, grid) |
| | Numerically compute the Coulomb potential on an atomic radial grid. More...
|
| |
| subroutine, public | atom_utils::coulomb_potential_analytic (cpot, pmat, basis, grid, maxl) |
| | Analytically compute the Coulomb potential on an atomic radial grid. More...
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| |
| subroutine, public | atom_utils::exchange_numeric (kmat, state, occ, wfn, basis, hfx_pot) |
| | Calculate the exchange potential numerically. More...
|
| |
| subroutine, public | atom_utils::exchange_semi_analytic (kmat, state, occ, wfn, basis, hfx_pot) |
| | Calculate the exchange potential semi-analytically. More...
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| |
| pure real(kind=dp) function, public | atom_utils::atom_trace (opmat, pmat) |
| | Compute Trace[opmat * pmat] == Trace[opmat * pmat^T] . More...
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| subroutine, public | atom_utils::numpot_matrix (imat, cpot, basis, derivatives) |
| | Calculate a potential matrix by integrating the potential on an atomic radial grid. More...
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| |
| pure subroutine, public | atom_utils::ceri_contract (jmat, erint, pmat, nsize, all_nu) |
| | Contract Coulomb Electron Repulsion Integrals. More...
|
| |
| pure subroutine, public | atom_utils::eeri_contract (kmat, erint, pmat, nsize) |
| | Contract exchange Electron Repulsion Integrals. More...
|
| |
| pure subroutine, public | atom_utils::err_matrix (emat, demax, kmat, pmat, umat, upmat, nval, nbs) |
| | Calculate the error matrix for each angular momentum. More...
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| |
| subroutine, public | atom_utils::slater_density (density1, density2, zcore, state, grid) |
| | Calculate Slater density on a radial grid. More...
|
| |
| pure subroutine, public | atom_utils::wigner_slater_functional (rho, vxc) |
| | Calculate the functional derivative of the Wigner (correlation) - Slater (exchange) density functional. More...
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| |
| pure logical function, public | atom_utils::atom_consistent_method (method, multiplicity) |
| | Check that the atomic multiplicity is consistent with the electronic structure method. More...
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| |
| subroutine, public | atom_utils::get_rho0 (atom, rho0) |
| | Calculate the total electron density at R=0. More...
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| |
| subroutine, public | atom_utils::atom_condnumber (basis, crad, iw) |
| | Print condition numbers of the given atomic basis set. More...
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| |
| subroutine, public | atom_utils::atom_completeness (basis, zv, iw) |
| | Estimate completeness of the given atomic basis set. More...
|
| |
| subroutine, public | atom_utils::atom_basis_condnum (basis, rad, cnum) |
| | Calculate the condition number of the given atomic basis set. More...
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| subroutine, public | atom_utils::contract2 (int, omat, cm) |
| | Transform a matrix expressed in terms of a uncontracted basis set to a contracted one. More...
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| |
| subroutine, public | atom_utils::contract2add (int, omat, cm) |
| | Same as contract2(), but add the new contracted matrix to the old one instead of overwriting it. More...
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| subroutine, public | atom_utils::contract4 (eri, omat, cm1, cm2) |
| | Contract a matrix of Electron Repulsion Integrals (ERI-s). More...
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| |
1.9.1