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| subroutine, public | xc_vxc_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, force_host) |
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| subroutine | xc_vxc_oct_m::xc_update_internal_quantities (gr, xcs, st, kpoints, namespace, space, rho, quantities, ispin, rcell_volume, force_orbitalfree, force_host) |
| | 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_vxc_oct_m::xc_release_internal_quantities (quantities) |
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| subroutine | xc_vxc_oct_m::xc_compute_vxc (der, xcs, st, psolver, namespace, space, quantities, ispin, vxc, ex, ec, deltaxc, vtau, ex_density, ec_density, stress_xc) |
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| subroutine | space_loop_init (ip, np, nblock) |
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| 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...
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| subroutine | lda_end () |
| | deallocate variables allocated in lda_init More...
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| subroutine | lda_process () |
| | calculates the LDA part of vxc, taking into account non-collinear spin More...
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| subroutine | gga_init () |
| | initialize GGAs *) allocates gradient of the density (gdens), dedgd, and its local variants More...
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| subroutine | gga_end () |
| | cleans up memory allocated in gga_init More...
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| subroutine | gga_process () |
| | calculates the GGA contribution to vxc More...
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| subroutine | mgga_init () |
| | initialize meta-GGAs *) allocate the kinetic-energy density, dedtau, and local variants More...
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| subroutine | mgga_end () |
| | clean up memory allocated in mgga_init More...
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| subroutine | local_allocate () |
| | THREADSAFE (no SAFE ALLOCATE or PUSH/POP SUB) More...
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| subroutine | mgga_process () |
| | calculate the mgga contribution to vxc More...
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| pure logical function | xc_vxc_oct_m::functional_needs_laplacian (functl) |
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| subroutine | xc_vxc_oct_m::xc_density_correction_calc (xcs, der, psolver, namespace, space, nspin, density, refvx, vxc, deltaxc) |
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| real(real64) function | xc_vxc_oct_m::get_qxc (mesh, nxc, density, ncutoff) |
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| subroutine | xc_vxc_oct_m::copy_global_to_local (global, local, n_block, nspin, ip) |
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| subroutine | xc_vxc_oct_m::copy_local_to_global (local, global, n_block, spin_channels, ip) |
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| subroutine xc_compute_vxc::gga_process |
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private |
calculates the GGA contribution to vxc
For the spinor case, we follow Peralta, Scuseria, and Frisch, PRB 75, 125119 (2007). This correspond to compute the GGAs in the local frame and then rotate back. This does not lead to any exchange-correlation torque
Definition at line 1159 of file xc_vxc.F90.
1.9.4