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| subroutine, public | xc_noncollinear_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...
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| subroutine | xc_noncollinear_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...
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| subroutine | xc_noncollinear_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...
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| subroutine | space_loop_init (ip, np, nblock) |
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| 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...
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| subroutine | nc_lda_end () |
| | deallocate variables allocated in nc_lda_init More...
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| subroutine | nc_lda_process () |
| | calculates the LDA part of vxc More...
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| subroutine | nc_gga_init () |
| | initialize GGAs *) allocates gradient of the density (gdens), dedgd, and its local variants More...
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| subroutine | nc_gga_end () |
| | cleans up memory allocated in gga_init More...
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| subroutine | nc_gga_process () |
| | calculates the GGA contribution to vxc More...
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| subroutine | nc_mgga_init () |
| | initialize meta-GGAs *) allocate the kinetic-energy density, dedtau, and local variants More...
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| subroutine | nc_mgga_end () |
| | clean up memory allocated in nc_mgga_init More...
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| subroutine | nc_mgga_process () |
| | calculate the mgga contribution to vxc More...
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| subroutine | local_allocate () |
| | THREADSAFE (no SAFE ALLOCATE or PUSH/POP SUB) More...
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| subroutine | local_deallocate () |
| | THREADSAFE (no SAFE ALLOCATE or PUSH/POP SUB) More...
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| subroutine | xc_noncollinear_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...
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| subroutine | xc_noncollinear_oct_m::nc_br_vxc_exc (l_dens, l_sigma, l_ldens, l_tau, gamma, explicit, 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...
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| real(real64) function | xc_noncollinear_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...
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| real(real64) function | xc_noncollinear_oct_m::nc_br_get_x_explicit (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...
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| real(real64) function | xc_noncollinear_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...
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| subroutine | xc_noncollinear_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...
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| subroutine | xc_noncollinear_oct_m::copy_global_to_local (global, local, n_block, nspin, ip) |
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| subroutine | xc_noncollinear_oct_m::copy_local_to_global (local, global, n_block, spin_channels, ip) |
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| subroutine | xc_noncollinear_oct_m::xc_release_internal_quantities (quantities) |
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1.9.4