Detailed Description

Definition at line 127 of file energy.F90.

Private Attributes
real(real64)	total = M_ZERO
	Total energy. More...

real(real64)	eigenvalues = M_ZERO
	\( \sum[{\rm Eigenvalues}] \) More...

real(real64)	exchange = M_ZERO

real(real64)	exchange_hf = M_ZERO
	Exchange energy for the Hartree-Fock case only. More...

real(real64)	correlation = M_ZERO

real(real64)	vdw = M_ZERO

real(real64)	xc_j = M_ZERO

real(real64)	intnvxc = M_ZERO
	\( \int n v_{\rm xc} \) More...

real(real64)	hartree = M_ZERO
	Hartree \( U = (1/2) \int n v_{\rm Hartree} \). More...

real(real64)	int_ee_pcm = M_ZERO
	\( 1/2 v_{\rm Hartree} q_{pcm_e} \) dot product of vectors of dimension n_tesserae More...

real(real64)	int_en_pcm = M_ZERO
	\( 1/2 v_{\rm Hartree} q_{pcm_n} \) More...

real(real64)	int_ne_pcm = M_ZERO
	\( 1/2 v_n q_{pcm_e} \) More...

real(real64)	int_nn_pcm = M_ZERO
	\( 1/2 v_n q_{pcm_n} \) More...

real(real64)	int_e_ext_pcm = M_ZERO
	\( v_{\rm Hartree} * q_{pcm_ext} \) More...

real(real64)	int_n_ext_pcm = M_ZERO
	\( v_n * q_{pcm_ext} \) More...

real(real64)	pcm_corr = M_ZERO
	\( \int [n (v_{e_rs} + v_{n_rs})] \) More...

real(real64)	kinetic = M_ZERO
	Kinetic energy of the non-interacting (KS) system of electrons. More...

real(real64)	extern = M_ZERO
	External \( V = <\Phi\|V\|\Phi> = \int n v \) (if no non-local pseudos exist) More...

real(real64)	extern_local = M_ZERO
	The local part of the external energy ( \( \int n v \) ) More...

real(real64)	extern_non_local = M_ZERO
	The part of the external energy coming from the non-local part of the pseudos. More...

real(real64)	entropy = M_ZERO

real(real64)	ts = M_ZERO
	TS. More...

real(real64)	berry = M_ZERO
	Berry energy correction = \( -\mu E - <V_{\rm berry}> \). More...

real(real64)	delta_xc = M_ZERO
	the XC derivative discontinuity More...

real(real64)	dft_u = M_ZERO
	DFT+U contribution. More...

real(real64)	int_dft_u = M_ZERO
	\( \int n v_U \) More...

real(real64)	intnvstatic = M_ZERO
	\( \int n v_{\rm static} \) (static electric field) More...

real(real64)	photon_exchange = M_ZERO

Member Data Documentation

◆ total

real(real64) energy_oct_m::energy_t::total = M_ZERO

private

Total energy.

\[ E = E_{ii} + \sum[{\rm Eigenvalues}] - U + E_x + E_c - \int n v_{xc} - 1/2 \int n^e v_{pcm} + 1/2 \int n^n v_{pcm} - \int n v_U \]

Definition at line 130 of file energy.F90.

◆ eigenvalues

real(real64) energy_oct_m::energy_t::eigenvalues = M_ZERO

private

\( \sum[{\rm Eigenvalues}] \)

Definition at line 135 of file energy.F90.

◆ exchange

real(real64) energy_oct_m::energy_t::exchange = M_ZERO

private

Definition at line 136 of file energy.F90.

◆ exchange_hf

real(real64) energy_oct_m::energy_t::exchange_hf = M_ZERO

private

Exchange energy for the Hartree-Fock case only.

Definition at line 137 of file energy.F90.

◆ correlation

real(real64) energy_oct_m::energy_t::correlation = M_ZERO

private

Definition at line 138 of file energy.F90.

◆ vdw

real(real64) energy_oct_m::energy_t::vdw = M_ZERO

private

Definition at line 139 of file energy.F90.

◆ xc_j

real(real64) energy_oct_m::energy_t::xc_j = M_ZERO

private

Definition at line 140 of file energy.F90.

◆ intnvxc

real(real64) energy_oct_m::energy_t::intnvxc = M_ZERO

private

\( \int n v_{\rm xc} \)

Definition at line 141 of file energy.F90.

◆ hartree

real(real64) energy_oct_m::energy_t::hartree = M_ZERO

private

Hartree \( U = (1/2) \int n v_{\rm Hartree} \).

Definition at line 142 of file energy.F90.

◆ int_ee_pcm

real(real64) energy_oct_m::energy_t::int_ee_pcm = M_ZERO

private

\( 1/2 v_{\rm Hartree} q_{pcm_e} \) dot product of vectors of dimension n_tesserae

Definition at line 143 of file energy.F90.

◆ int_en_pcm

real(real64) energy_oct_m::energy_t::int_en_pcm = M_ZERO

private

\( 1/2 v_{\rm Hartree} q_{pcm_n} \)

Definition at line 144 of file energy.F90.

◆ int_ne_pcm

real(real64) energy_oct_m::energy_t::int_ne_pcm = M_ZERO

private

\( 1/2 v_n q_{pcm_e} \)

Definition at line 145 of file energy.F90.

◆ int_nn_pcm

real(real64) energy_oct_m::energy_t::int_nn_pcm = M_ZERO

private

\( 1/2 v_n q_{pcm_n} \)

Definition at line 146 of file energy.F90.

◆ int_e_ext_pcm

real(real64) energy_oct_m::energy_t::int_e_ext_pcm = M_ZERO

private

\( v_{\rm Hartree} * q_{pcm_ext} \)

Definition at line 147 of file energy.F90.

◆ int_n_ext_pcm

real(real64) energy_oct_m::energy_t::int_n_ext_pcm = M_ZERO

private

\( v_n * q_{pcm_ext} \)

Definition at line 148 of file energy.F90.

◆ pcm_corr

real(real64) energy_oct_m::energy_t::pcm_corr = M_ZERO

private

\( \int [n (v_{e_rs} + v_{n_rs})] \)

Definition at line 149 of file energy.F90.

◆ kinetic

real(real64) energy_oct_m::energy_t::kinetic = M_ZERO

private

Kinetic energy of the non-interacting (KS) system of electrons.

Definition at line 150 of file energy.F90.

◆ extern

real(real64) energy_oct_m::energy_t::extern = M_ZERO

private

External \( V = <\Phi|V|\Phi> = \int n v \) (if no non-local pseudos exist)

Definition at line 151 of file energy.F90.

◆ extern_local

real(real64) energy_oct_m::energy_t::extern_local = M_ZERO

private

The local part of the external energy ( \( \int n v \) )

Definition at line 152 of file energy.F90.

◆ extern_non_local

real(real64) energy_oct_m::energy_t::extern_non_local = M_ZERO

private

The part of the external energy coming from the non-local part of the pseudos.

Definition at line 153 of file energy.F90.

◆ entropy

real(real64) energy_oct_m::energy_t::entropy = M_ZERO

private

Definition at line 154 of file energy.F90.

◆ ts

real(real64) energy_oct_m::energy_t::ts = M_ZERO

private

TS.

Definition at line 155 of file energy.F90.

◆ berry

real(real64) energy_oct_m::energy_t::berry = M_ZERO

private

Berry energy correction = \( -\mu E - <V_{\rm berry}> \).

Definition at line 156 of file energy.F90.

◆ delta_xc

real(real64) energy_oct_m::energy_t::delta_xc = M_ZERO

private

the XC derivative discontinuity

Definition at line 157 of file energy.F90.

◆ dft_u

real(real64) energy_oct_m::energy_t::dft_u = M_ZERO

private

DFT+U contribution.

Definition at line 158 of file energy.F90.

◆ int_dft_u

real(real64) energy_oct_m::energy_t::int_dft_u = M_ZERO

private

\( \int n v_U \)

Definition at line 159 of file energy.F90.

◆ intnvstatic

real(real64) energy_oct_m::energy_t::intnvstatic = M_ZERO

private

\( \int n v_{\rm static} \) (static electric field)

Definition at line 160 of file energy.F90.

◆ photon_exchange

real(real64) energy_oct_m::energy_t::photon_exchange = M_ZERO

private

Definition at line 161 of file energy.F90.

The documentation for this type was generated from the following file:

hamiltonian/energy.F90

Detailed Description

Private Attributes

Member Data Documentation

◆ total

◆ eigenvalues

◆ exchange

◆ exchange_hf

◆ correlation

◆ vdw

◆ xc_j

◆ intnvxc

◆ hartree

◆ int_ee_pcm

◆ int_en_pcm

◆ int_ne_pcm

◆ int_nn_pcm

◆ int_e_ext_pcm

◆ int_n_ext_pcm

◆ pcm_corr

◆ kinetic

◆ extern

◆ extern_local

◆ extern_non_local

◆ entropy

◆ ts

◆ berry

◆ delta_xc

◆ dft_u

◆ int_dft_u

◆ intnvstatic

◆ photon_exchange