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| subroutine, public | xc_oep_oct_m::xc_oep_init (oep, namespace, gr, st, mc, space, oep_type) |
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| subroutine, public | xc_oep_oct_m::xc_oep_end (oep) |
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| subroutine, public | xc_oep_oct_m::xc_oep_write_info (oep, iunit, namespace) |
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| subroutine, public | xc_oep_oct_m::xc_oep_spinfactor (oep, nspin) |
| | A couple of auxiliary functions for oep. More...
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| subroutine, public | xc_oep_oct_m::xc_oep_analyzeeigen (oep, st, is) |
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| subroutine, public | xc_oep_oct_m::xc_oep_mix (oep, mesh, ss, rho, is) |
| | A routine that takes care of mixing the potential. More...
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| subroutine | xc_oep_oct_m::xc_kli_pauli_solve (mesh, st, oep) |
| | Explicit solution of the KLI equation for Pauli spinors. More...
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| subroutine | xc_oep_oct_m::get_rotation_matrix (dens, alpha, betar, betai) |
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| subroutine | xc_oep_oct_m::rotate_to_local (mat, alpha, betar, betai, alpha2, beta2, rot_mat) |
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| subroutine | xc_oep_oct_m::rotate_to_global (mat, alpha, betar, betai, alpha2, beta2, rot_mat) |
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| subroutine | xc_oep_oct_m::oep_sic_pauli (xcs, gr, psolver, namespace, space, rcell_volume, st, kpoints, oep, ex, ec) |
| | This routine calculates the SIC functional for the spinor case. More...
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| subroutine | xc_oep_oct_m::dxc_kli_solve (space, mesh, st, oep, rcell_volume) |
| | This routine solves the KLI approximation to the OEP equation. More...
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| integer pure function | get_state_index (ist) |
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| subroutine | xc_oep_oct_m::doep_sic (xcs, gr, psolver, namespace, space, rcell_volume, st, kpoints, is, oep, ex, ec) |
| | This routine calculates the SIC exchange functional. More...
|
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| subroutine, public | xc_oep_oct_m::dxc_oep_calc (oep, namespace, xcs, gr, hm, st, space, rcell_volume, ex, ec, vxc) |
| | This file handles the evaluation of the OEP potential, in the KLI or full OEP as described in S. Kuemmel and J. Perdew, PRL 90, 043004 (2003) More...
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| subroutine | xc_oep_oct_m::dxc_oep_solve (namespace, space, mesh, hm, st, is, rcell_volume, vxc, oep) |
| | This routine follows closely the one of PRB 68, 035103 (2003) Below we refer to the equation number of this paper. More...
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| real(real64) function | get_shift (rcell_volume) |
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| subroutine | xc_oep_oct_m::zxc_kli_solve (space, mesh, st, oep, rcell_volume) |
| | This routine solves the KLI approximation to the OEP equation. More...
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| subroutine | xc_oep_oct_m::zoep_sic (xcs, gr, psolver, namespace, space, rcell_volume, st, kpoints, is, oep, ex, ec) |
| | This routine calculates the SIC exchange functional. More...
|
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| subroutine, public | xc_oep_oct_m::zxc_oep_calc (oep, namespace, xcs, gr, hm, st, space, rcell_volume, ex, ec, vxc) |
| | This file handles the evaluation of the OEP potential, in the KLI or full OEP as described in S. Kuemmel and J. Perdew, PRL 90, 043004 (2003) More...
|
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| subroutine | xc_oep_oct_m::zxc_oep_solve (namespace, space, mesh, hm, st, is, rcell_volume, vxc, oep) |
| | This routine follows closely the one of PRB 68, 035103 (2003) Below we refer to the equation number of this paper. More...
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| integer, parameter, public | xc_oep_oct_m::oep_level_none = 1 |
| | the OEP levels More...
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| integer, parameter, public | xc_oep_oct_m::oep_level_kli = 3 |
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| integer, parameter, public | xc_oep_oct_m::oep_level_full = 5 |
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| integer, parameter, public | xc_oep_oct_m::oep_mixing_scheme_const = 1 |
| | Mixing schemes. More...
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| integer, parameter, public | xc_oep_oct_m::oep_mixing_scheme_bb = 2 |
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| integer, parameter, public | xc_oep_oct_m::oep_mixing_scheme_dens = 3 |
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| integer, parameter, public | xc_oep_oct_m::oep_type_exx = 1 |
| | The different types of OEP that we can work with. More...
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| integer, parameter, public | xc_oep_oct_m::oep_type_mgga = 2 |
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| integer, parameter, public | xc_oep_oct_m::oep_type_sic = 3 |
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| integer, parameter, public | xc_oep_oct_m::oep_type_photons = 4 |
| |
1.9.4