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| subroutine, public | xc_oct_m::xc_write_info (xcs, iunit, namespace) |
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| subroutine, public | xc_oct_m::xc_init (xcs, namespace, ndim, periodic_dim, nel, x_id, c_id, xk_id, ck_id, hartree_fock, ispin) |
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| subroutine | parse () |
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| subroutine, public | xc_oct_m::xc_end (xcs) |
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| logical pure function, public | xc_oct_m::xc_is_orbital_dependent (xcs) |
| | Is the xc family orbital dependent. More...
|
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| pure logical function | xc_oct_m::family_is_gga (family, only_collinear) |
| | Is the xc function part of the GGA family. More...
|
| |
| pure logical function | xc_oct_m::family_is_supported (family) |
| | Is the xc family internally supported by Octopus. More...
|
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| pure logical function, public | xc_oct_m::family_is_mgga (family, only_collinear) |
| | Is the xc function part of the mGGA family. More...
|
| |
| logical pure function, public | xc_oct_m::family_is_mgga_with_exc (xcs) |
| | Is the xc function part of the mGGA family with an energy functional. More...
|
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| logical pure function, public | xc_oct_m::family_is_hybrid (xcs) |
| | Returns true if the functional is an hybrid functional. More...
|
| |
| pure logical function, public | xc_oct_m::in_family (family, xc_families) |
| |
| subroutine | xc_oct_m::copy_global_to_local (global, local, n_block, nspin, ip) |
| | make a local copy with the correct memory order for libxc More...
|
| |
| subroutine | xc_oct_m::copy_local_to_global (local, global, n_block, spin_channels, ip) |
| |
| subroutine | xc_oct_m::set_hybrid_params (xcs, namespace) |
| | Sets external parameters for some hybrid functionals. More...
|
| |
| subroutine, public | xc_oct_m::xc_get_vxc (gr, xcs, st, kpoints, psolver, namespace, space, rho, ispin, rcell_volume, vxc, ex, ec, deltaxc, vtau, ex_density, ec_density, stress_xc, force_orbitalfree) |
| |
| subroutine | xc_oct_m::xc_update_internal_quantities (gr, xcs, st, kpoints, namespace, space, rho, quantities, ispin, rcell_volume, force_orbitalfree) |
| | Given a functional, we are updating/transfering/computing the needed internal quantities that are later needed to perform an actual call to xc_compute_vxc. More...
|
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| subroutine | xc_oct_m::xc_release_internal_quantities (quantities) |
| |
| subroutine | xc_oct_m::xc_compute_vxc (der, xcs, st, psolver, namespace, space, quantities, ispin, vxc, ex, ec, deltaxc, vtau, ex_density, ec_density, stress_xc) |
| |
| subroutine | space_loop_init (ip, np, nblock) |
| |
| subroutine | lda_init () |
| | Takes care of the initialization of the LDA part of the functionals *) allocates density and dedd, and their local variants *) calculates the density taking into account nlcc and non-collinear spin. More...
|
| |
| subroutine | lda_end () |
| | deallocate variables allocated in lda_init More...
|
| |
| subroutine | lda_process () |
| | calculates the LDA part of vxc, taking into account non-collinear spin More...
|
| |
| subroutine | gga_init () |
| | initialize GGAs *) allocates gradient of the density (gdens), dedgd, and its local variants More...
|
| |
| subroutine | gga_end () |
| | cleans up memory allocated in gga_init More...
|
| |
| subroutine | gga_process () |
| | calculates the GGA contribution to vxc More...
|
| |
| subroutine | mgga_init () |
| | initialize meta-GGAs *) allocate the kinetic-energy density, dedtau, and local variants More...
|
| |
| subroutine | mgga_end () |
| | clean up memory allocated in mgga_init More...
|
| |
| subroutine | local_allocate () |
| | THREADSAFE (no SAFE ALLOCATE or PUSH/POP SUB) More...
|
| |
| subroutine | local_deallocate () |
| | THREADSAFE (no SAFE ALLOCATE or PUSH/POP SUB) More...
|
| |
| subroutine | mgga_process () |
| | calculate the mgga contribution to vxc More...
|
| |
| pure logical function | xc_oct_m::functional_needs_laplacian (functl) |
| |
| subroutine | xc_oct_m::xc_density_correction_calc (xcs, der, psolver, namespace, space, nspin, density, refvx, vxc, deltaxc) |
| |
| real(real64) function | xc_oct_m::get_qxc (mesh, nxc, density, ncutoff) |
| |
| subroutine, public | xc_oct_m::xc_get_fxc (xcs, mesh, namespace, rho, ispin, fxc, zfxc) |
| |
| subroutine, public | xc_oct_m::xc_get_kxc (xcs, mesh, namespace, rho, ispin, kxc) |
| |
| subroutine, public | xc_oct_m::xc_get_nc_vxc (gr, xcs, st, kpoints, space, namespace, rho, vxc, ex, ec, vtau, ex_density, ec_density) |
| | This routines is similar to xc_get_vxc but for noncollinear functionals, which are not implemented in libxc. More...
|
| |
| subroutine | xc_oct_m::xc_nc_update_internal_quantities (gr, xcs, st, kpoints, space, namespace, rho, quantities) |
| | Given a functional, we are updating/transfering/computing the needed internal quantities that are later needed to perform an actual call to xc_compute_vxc. More...
|
| |
| subroutine | xc_oct_m::xc_compute_vxc_nc (gr, xcs, st, namespace, quantities, vxc, ex, ec, vtau, ex_density, ec_density) |
| | This routines is similar to xc_update_internal_quantities but for noncollinear functionals, which are not implemented in libxc. More...
|
| |
| subroutine | nc_lda_init () |
| | Takes care of the initialization of the LDA part of the functionals *) allocates density and dedd, and their local variants *) calculates the density taking into account nlcc and non-collinear spin. More...
|
| |
| subroutine | nc_lda_end () |
| | deallocate variables allocated in nc_lda_init More...
|
| |
| subroutine | nc_lda_process () |
| | calculates the LDA part of vxc More...
|
| |
| subroutine | nc_gga_init () |
| | initialize GGAs *) allocates gradient of the density (gdens), dedgd, and its local variants More...
|
| |
| subroutine | nc_gga_end () |
| | cleans up memory allocated in gga_init More...
|
| |
| subroutine | nc_gga_process () |
| | calculates the GGA contribution to vxc More...
|
| |
| subroutine | nc_mgga_init () |
| | initialize meta-GGAs *) allocate the kinetic-energy density, dedtau, and local variants More...
|
| |
| subroutine | nc_mgga_end () |
| | clean up memory allocated in nc_mgga_init More...
|
| |
| subroutine | nc_mgga_process () |
| | calculate the mgga contribution to vxc More...
|
| |
| pure logical function | xc_oct_m::family_is_nc_mgga (family) |
| | Returns true is the functional is a noncollinear functional. More...
|
| |
| subroutine | xc_oct_m::nc_mgga_exc_vxc (functl, namespace, n_block, l_dens, l_sigma, l_ldens, l_tau, l_dedd, l_vsigma, l_deddldens, l_dedtau, l_zk) |
| | Interface between the generic call to get the energy and potential and the calls to each specific functionals. More...
|
| |
| subroutine | xc_oct_m::nc_br_vxc_exc (l_dens, l_sigma, l_ldens, l_tau, gamma, l_dedd, l_vsigma, l_dedldens, l_dedtau, l_zk) |
| | Computes the local curvature of the exchange-hole and get the corresponding values of x and b. More...
|
| |
| real(real64) function | xc_oct_m::nc_br_get_x (ldens, lcurv) |
| | Computes the coefficient x from the local density and the local curvature of the exchange hole, see Eq. B7 in PRB 107, 165111 (2023) More...
|
| |
| real(real64) function | xc_oct_m::nc_br_rtsafe (rhs, tol) |
| | This is inspired by the safe Newton-Raphson method from numerical recipies This function returns the value of x that fulfill the equation \(x exp(-2/3*x)/(x-2) = rhs\). More...
|
| |
| subroutine | xc_oct_m::nc_cs_vxc_exc (l_dens, l_sigma, l_ldens, l_tau, l_dedd, l_vsigma, l_dedldens, l_dedtau, l_zk) |
| | Implements the correlation energy functional defined in Tancogne-Dejean et al., PRB 107, 165111 (2023) More...
|
| |
1.9.4