mbd_methods – libMBD

Obtaining MBD energies.

Uses

- mbd_constants
- mbd_damping
- mbd_formulas
- mbd_geom
- mbd_gradients
- mbd_hamiltonian
- mbd_lapack
- mbd_rpa
- mbd_scs
- mbd_utils
- mbd_blacs
- mbd_mpi

Functions

public function get_mbd_energy(geom, alpha_0, C6, damp, grad) result(res)

Get MBD energy.

For a nonperiodic system, the method just transforms $C_6$ coefficients to frequencies, and performs a single call to get_mbd_hamiltonian_energy. For a periodic system, the method integrates the energy over the frist Brillouin zone.

$E=\int_\text{FBZ}\mathrm d\mathbf q\,E(\mathbf q)\approx\frac1{N_k}\sum_i^{N_k}E(\mathbf q_i) \\ \mathbf q_i=\boldsymbol{\mathcal B}\mathbf n_i,\qquad\partial\mathbf q_i=-\big((\partial\boldsymbol{\mathcal A})\boldsymbol{\mathcal A}^{-1}\big)^\mathrm T\mathbf q_i$

Arguments

Type	Intent		Name
type(geom_t),	intent(inout)	::	geom
real(kind=dp),	intent(in)	::	alpha_0(:)
real(kind=dp),	intent(in)	::	C6(:)
type(damping_t),	intent(in)	::	damp
type(grad_request_t),	intent(in)	::	grad

Return Value type(result_t)

public function get_mbd_scs_energy(geom, variant, alpha_0, C6, damp, grad) result(res)

Get screened MBD energy.

Arguments

Type	Intent		Name
type(geom_t),	intent(inout)	::	geom
character(len=*),	intent(in)	::	variant
real(kind=dp),	intent(in)	::	alpha_0(:)
real(kind=dp),	intent(in)	::	C6(:)
type(damping_t),	intent(in)	::	damp
type(grad_request_t),	intent(in)	::	grad

mbd_methods Module

Contents

Functions

Uses

Contents

Functions

Functions

public function get_mbd_energy(geom, alpha_0, C6, damp, grad) result(res)

Arguments

Return Value type(result_t)

public function get_mbd_scs_energy(geom, variant, alpha_0, C6, damp, grad) result(res)

Arguments

Return Value type(result_t)