ec_methods Module Reference

Routines used for Harris functional Kohn-Sham calculation. More...

Functions/Subroutines
subroutine, public	create_kernel (qs_env, vxc, vxc_tau, rho, rho1_r, rho1_g, tau1_r, xc_section, compute_virial, virial_xc)
	Creation of second derivative xc-potential. More...
subroutine, public	ec_mos_init (qs_env, matrix_s)
	Allocate and initiate molecular orbitals environment. More...

Detailed Description

Routines used for Harris functional Kohn-Sham calculation.

History

10.2020 created

Author

Fabian Belleflamme

Function/Subroutine Documentation

create_kernel()

subroutine, public ec_methods::create_kernel	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), dimension(:), pointer	vxc,
		type(pw_r3d_rs_type), dimension(:), pointer	vxc_tau,
		type(qs_rho_type), intent(in), pointer	rho,
		type(pw_r3d_rs_type), dimension(:), intent(in), pointer	rho1_r,
		type(pw_c1d_gs_type), dimension(:), intent(in), pointer	rho1_g,
		type(pw_r3d_rs_type), dimension(:), intent(in), pointer	tau1_r,
		type(section_vals_type), intent(in), pointer	xc_section,
		logical, intent(in), optional	compute_virial,
		real(kind=dp), dimension(3, 3), intent(inout), optional	virial_xc
	)

Creation of second derivative xc-potential.

Parameters

qs_env	...
vxc	will contain the partially integrated second derivative taken with respect to rho, evaluated in rho and folded with rho1 vxc is allocated here and needs to be deallocated by the caller.
vxc_tau	...
rho	density at which derivatives were calculated
rho1_r	density in r-space with which to fold
rho1_g	density in g-space with which to fold
tau1_r	...
xc_section	XC parameters of this potential
compute_virial	Enable stress-tensor calculation
virial_xc	Will contain GGA contribution of XC-kernel to stress-tensor

Date

11.2019

Author

fbelle

Definition at line 87 of file ec_methods.F.

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ec_mos_init()

subroutine, public ec_methods::ec_mos_init	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type)	matrix_s
	)

Allocate and initiate molecular orbitals environment.

Parameters

qs_env	...
matrix_s	Used as template

Definition at line 161 of file ec_methods.F.

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