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subroutine, public | atom_xc::calculate_atom_zmp (ext_density, atom, lprint, xcmat) |
| ZMP subroutine for the calculation of the effective constraint potential in the atomic code. More...
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subroutine, public | atom_xc::calculate_atom_ext_vxc (vxc, atom, lprint, xcmat) |
| ZMP subroutine for the scf external density from the external v_xc. More...
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subroutine, public | atom_xc::calculate_atom_vxc_lda (xcmat, atom, xc_section) |
| Calculate atomic exchange-correlation potential in spin-restricted case. More...
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subroutine, public | atom_xc::calculate_atom_vxc_lsd (xcmata, xcmatb, atom, xc_section) |
| Calculate atomic exchange-correlation potential in spin-polarized case. More...
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subroutine, public | atom_xc::atom_vxc_lda (basis, pmat, maxl, xc_section, fexc, xcmat) |
| Alternative subroutine that calculates atomic exchange-correlation potential in spin-restricted case. More...
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subroutine, public | atom_xc::atom_vxc_lsd (basis, pmata, pmatb, maxl, xc_section, fexc, xcmata, xcmatb) |
| Alternative subroutine that calculates atomic exchange-correlation potential in spin-polarized case. More...
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subroutine, public | atom_xc::atom_dpot_lda (basis0, pmat0, basis1, pmat1, maxl, functional, dfexc, linxpar) |
| Estimate the ADMM exchange energy correction term using a model exchange functional. More...
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