xc_fbe.F90 File Reference

Go to the source code of this file.

Modules
module	xc_fbe_oct_m

Functions/Subroutines
subroutine, public	xc_fbe_oct_m::x_fbe_calc (id, namespace, psolver, sl_solver, gr, st, space, ex, vxc)
	Interface to X(x_fbe_calc) Two possible run modes possible: adiabatic and Sturm-Liouville. In the first one, we assume no current and solve the local force-balance equation In the second case, we solve the Sturm-Liouville equation The energy is given by the virial relation. More...
real(real64) function	xc_fbe_oct_m::get_virial_energy (gr, nspin, fxc)
	Computes the energy from the force virial relation. More...
subroutine, public	xc_fbe_oct_m::lda_c_fbe (st, n_blocks, l_dens, l_dedd, l_zk)
	Computes the local density correlation potential and energy obtained from the Colle-Salvetti approximation to the reduced density matrix, with a gradient expansion on the correlation force density. More...
subroutine, public	xc_fbe_oct_m::fbe_c_lda_sl (namespace, psolver, sl_solver, gr, st, space, ec, vxc)
	Sturm-Liouville version of the FBE local-density correlation functional. More...
subroutine	xc_fbe_oct_m::dx_fbe_calc (namespace, psolver, sl_solver, gr, st, ex, vxc, fxc)
subroutine	xc_fbe_oct_m::dfbe_x (namespace, gr, psolver, sl_solver, st, ex, vxc, fxc)
	Computes the FBEx potential and possibly force. More...
subroutine	xc_fbe_oct_m::dlocal_contribution (namespace, gr, psolver, st, psib_receiv, inverse_rho, grad_rho, ex_, local, slater, f_beyond_slater)
	Given a communicated batch, compute its contribution to the total quantities. More...
subroutine	xc_fbe_oct_m::zx_fbe_calc (namespace, psolver, sl_solver, gr, st, ex, vxc, fxc)
subroutine	xc_fbe_oct_m::zfbe_x (namespace, gr, psolver, sl_solver, st, ex, vxc, fxc)
	Computes the FBEx potential and possibly force. More...
subroutine	xc_fbe_oct_m::zlocal_contribution (namespace, gr, psolver, st, psib_receiv, inverse_rho, grad_rho, ex_, local, slater, f_beyond_slater)
	Given a communicated batch, compute its contribution to the total quantities. More...