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(git:6a2e663)
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(git:6a2e663)
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routines that build the integrals of the Vxc potential calculated for the atomic code More...
Functions/Subroutines | |
| subroutine, public | calculate_atom_zmp (ext_density, atom, lprint, xcmat) |
| ZMP subroutine for the calculation of the effective constraint potential in the atomic code. More... | |
| subroutine, public | calculate_atom_ext_vxc (vxc, atom, lprint, xcmat) |
| ZMP subroutine for the scf external density from the external v_xc. More... | |
| subroutine, public | calculate_atom_vxc_lda (xcmat, atom, xc_section) |
| Calculate atomic exchange-correlation potential in spin-restricted case. More... | |
| subroutine, public | calculate_atom_vxc_lsd (xcmata, xcmatb, atom, xc_section) |
| Calculate atomic exchange-correlation potential in spin-polarized case. More... | |
| subroutine, public | atom_vxc_lda (basis, pmat, maxl, xc_section, fexc, xcmat) |
| Alternative subroutine that calculates atomic exchange-correlation potential in spin-restricted case. More... | |
| subroutine, public | 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... | |
| subroutine, public | atom_dpot_lda (basis0, pmat0, basis1, pmat1, maxl, functional, dfexc, linxpar) |
| Estimate the ADMM exchange energy correction term using a model exchange functional. More... | |
routines that build the integrals of the Vxc potential calculated for the atomic code
| subroutine, public atom_xc::calculate_atom_zmp | ( | real(kind=dp), dimension(:), intent(inout) | ext_density, |
| type(atom_type), intent(inout) | atom, | ||
| logical | lprint, | ||
| type(opmat_type), optional, pointer | xcmat | ||
| ) |
ZMP subroutine for the calculation of the effective constraint potential in the atomic code.
| ext_density | external electron density |
| atom | information about the atomic kind |
| lprint | save exchange-correlation potential to the file 'linear_potentials.dat' |
| xcmat | exchange-correlation potential matrix |
Definition at line 77 of file atom_xc.F.
| subroutine, public atom_xc::calculate_atom_ext_vxc | ( | real(kind=dp), dimension(:), intent(in) | vxc, |
| type(atom_type), intent(inout) | atom, | ||
| logical, intent(in) | lprint, | ||
| type(opmat_type), intent(inout), optional, pointer | xcmat | ||
| ) |
ZMP subroutine for the scf external density from the external v_xc.
| vxc | exchange-correlation potential |
| atom | information about the atomic kind |
| lprint | save exchange-correlation potential to the file 'linear_potentials.dat' |
| xcmat | exchange-correlation potential matrix |
Definition at line 147 of file atom_xc.F.
| subroutine, public atom_xc::calculate_atom_vxc_lda | ( | type(opmat_type), pointer | xcmat, |
| type(atom_type), intent(inout) | atom, | ||
| type(section_vals_type), pointer | xc_section | ||
| ) |
Calculate atomic exchange-correlation potential in spin-restricted case.
| xcmat | exchange-correlation potential expressed in the atomic basis set |
| atom | information about the atomic kind |
| xc_section | XC input section |
Definition at line 198 of file atom_xc.F.
| subroutine, public atom_xc::calculate_atom_vxc_lsd | ( | type(opmat_type), pointer | xcmata, |
| type(opmat_type), pointer | xcmatb, | ||
| type(atom_type), intent(inout) | atom, | ||
| type(section_vals_type), pointer | xc_section | ||
| ) |
Calculate atomic exchange-correlation potential in spin-polarized case.
| xcmata | spin-alpha exchange-correlation potential matrix |
| xcmatb | spin-beta exchange-correlation potential matrix |
| atom | information about the atomic kind |
| xc_section | XC input section |
Definition at line 403 of file atom_xc.F.
| subroutine, public atom_xc::atom_vxc_lda | ( | type(atom_basis_type), pointer | basis, |
| real(kind=dp), dimension(:, :, :), intent(in) | pmat, | ||
| integer, intent(in) | maxl, | ||
| type(section_vals_type), pointer | xc_section, | ||
| real(kind=dp), intent(out) | fexc, | ||
| real(kind=dp), dimension(:, :, :), intent(inout) | xcmat | ||
| ) |
Alternative subroutine that calculates atomic exchange-correlation potential in spin-restricted case.
| basis | atomic basis set |
| pmat | density matrix |
| maxl | maximum angular momentum |
| xc_section | XC input section |
| fexc | exchange-correlation energy |
| xcmat | exchange-correlation potential matrix |
Definition at line 648 of file atom_xc.F.
| subroutine, public atom_xc::atom_vxc_lsd | ( | type(atom_basis_type), pointer | basis, |
| real(kind=dp), dimension(:, :, :), intent(in) | pmata, | ||
| real(kind=dp), dimension(:, :, :), intent(in) | pmatb, | ||
| integer, intent(in) | maxl, | ||
| type(section_vals_type), pointer | xc_section, | ||
| real(kind=dp), intent(out) | fexc, | ||
| real(kind=dp), dimension(:, :, :), intent(inout) | xcmata, | ||
| real(kind=dp), dimension(:, :, :), intent(inout) | xcmatb | ||
| ) |
Alternative subroutine that calculates atomic exchange-correlation potential in spin-polarized case.
| basis | atomic basis set |
| pmata | spin-alpha density matrix |
| pmatb | spin-beta density matrix |
| maxl | maximum angular momentum |
| xc_section | XC input section |
| fexc | exchange-correlation energy |
| xcmata | spin-alpha exchange-correlation potential matrix |
| xcmatb | spin-beta exchange-correlation potential matrix |
Definition at line 799 of file atom_xc.F.
| subroutine, public atom_xc::atom_dpot_lda | ( | type(atom_basis_type), pointer | basis0, |
| real(kind=dp), dimension(:, :, :), intent(in) | pmat0, | ||
| type(atom_basis_type), pointer | basis1, | ||
| real(kind=dp), dimension(:, :, :), intent(in) | pmat1, | ||
| integer, intent(in) | maxl, | ||
| character(len=*), intent(in) | functional, | ||
| real(kind=dp), intent(out) | dfexc, | ||
| real(kind=dp), dimension(:), intent(in), optional | linxpar | ||
| ) |
Estimate the ADMM exchange energy correction term using a model exchange functional.
| basis0 | reference atomic basis set |
| pmat0 | reference density matrix |
| basis1 | ADMM basis set |
| pmat1 | ADMM density matrix |
| maxl | maxumum angular momentum |
| functional | name of the model exchange functional: "LINX" – linear extrapolation of the Slater exchange potential [?] |
| dfexc | exchange-correlation energy difference |
| linxpar | LINX parameters |
Definition at line 978 of file atom_xc.F.
1.9.1