Data Fields
real(kind=dp)	core = 0.0_dp

real(kind=dp)	core_overlap = 0.0_dp

real(kind=dp)	core_overlap0 = 0.0_dp

real(kind=dp)	core_self = 0.0_dp

real(kind=dp)	repulsive = 0.0_dp

real(kind=dp)	dispersion = 0.0_dp

real(kind=dp)	gcp = 0.0_dp

real(kind=dp)	ex = 0.0_dp

real(kind=dp)	exc = 0.0_dp

real(kind=dp)	exc_aux_fit = 0.0_dp

real(kind=dp)	exc1 = 0.0_dp

real(kind=dp)	exc1_aux_fit = 0.0_dp

real(kind=dp)	hartree = 0.0_dp

real(kind=dp)	hartree_1c = 0.0_dp

real(kind=dp)	e_hartree = 0.0_dp

real(kind=dp)	image_charge = 0.0_dp

real(kind=dp)	qmmm_el = 0.0_dp

real(kind=dp)	qmmm_nu = 0.0_dp

real(kind=dp)	mulliken = 0.0_dp

real(kind=dp)	cdft = 0.0_dp

real(kind=dp)	ee = 0.0_dp

real(kind=dp)	ee_core = 0.0_dp

real(kind=dp)	efield = 0.0_dp

real(kind=dp)	efield_core = 0.0_dp

real(kind=dp)	s2_restraint = 0.0_dp

real(kind=dp)	dft_plus_u = 0.0_dp

real(kind=dp)	sccs_hartree = 0.0_dp

real(kind=dp)	sccs_pol = 0.0_dp

real(kind=dp)	sccs_cav = 0.0_dp

real(kind=dp)	sccs_dis = 0.0_dp

real(kind=dp)	sccs_rep = 0.0_dp

real(kind=dp)	sccs_sol = 0.0_dp

real(kind=dp)	kts = 0.0_dp

real(kind=dp)	efermi = 0.0_dp

real(kind=dp)	dftb3 = 0.0_dp

real(kind=dp)	nonscf_correction = 0.0_dp

real(kind=dp)	mp2 = 0.0_dp

real(kind=dp)	singles_corr = 0.0_dp

real(kind=dp)	excited_state = 0.0_dp

real(kind=dp)	total = 0.0_dp

real(kind=dp)	tot_old = 0.0_dp

real(kind=dp)	kinetic = 0.0_dp

real(kind=dp)	s_square = 0.0_dp

real(kind=dp)	surf_dipole = 0.0_dp

real(kind=dp)	embed_corr = 0.0_dp

real(kind=dp)	xtb_xb_inter = 0.0_dp

real(kind=dp)	xtb_nonbonded

real(kind=dp), dimension(:), pointer	ddapc_restraint

Detailed Description

Definition at line 25 of file qs_energy_types.F.

Field Documentation

◆ core

real(kind=dp) qs_energy_types::qs_energy_type::core = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ core_overlap

real(kind=dp) qs_energy_types::qs_energy_type::core_overlap = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ core_overlap0

real(kind=dp) qs_energy_types::qs_energy_type::core_overlap0 = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ core_self

real(kind=dp) qs_energy_types::qs_energy_type::core_self = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ repulsive

real(kind=dp) qs_energy_types::qs_energy_type::repulsive = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ dispersion

real(kind=dp) qs_energy_types::qs_energy_type::dispersion = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ gcp

real(kind=dp) qs_energy_types::qs_energy_type::gcp = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ ex

real(kind=dp) qs_energy_types::qs_energy_type::ex = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ exc

real(kind=dp) qs_energy_types::qs_energy_type::exc = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ exc_aux_fit

real(kind=dp) qs_energy_types::qs_energy_type::exc_aux_fit = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ exc1

real(kind=dp) qs_energy_types::qs_energy_type::exc1 = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ exc1_aux_fit

real(kind=dp) qs_energy_types::qs_energy_type::exc1_aux_fit = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ hartree

real(kind=dp) qs_energy_types::qs_energy_type::hartree = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ hartree_1c

real(kind=dp) qs_energy_types::qs_energy_type::hartree_1c = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ e_hartree

real(kind=dp) qs_energy_types::qs_energy_type::e_hartree = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ image_charge

real(kind=dp) qs_energy_types::qs_energy_type::image_charge = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ qmmm_el

real(kind=dp) qs_energy_types::qs_energy_type::qmmm_el = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ qmmm_nu

real(kind=dp) qs_energy_types::qs_energy_type::qmmm_nu = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ mulliken

real(kind=dp) qs_energy_types::qs_energy_type::mulliken = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ cdft

real(kind=dp) qs_energy_types::qs_energy_type::cdft = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ ee

real(kind=dp) qs_energy_types::qs_energy_type::ee = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ ee_core

real(kind=dp) qs_energy_types::qs_energy_type::ee_core = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ efield

real(kind=dp) qs_energy_types::qs_energy_type::efield = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ efield_core

real(kind=dp) qs_energy_types::qs_energy_type::efield_core = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ s2_restraint

real(kind=dp) qs_energy_types::qs_energy_type::s2_restraint = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ dft_plus_u

real(kind=dp) qs_energy_types::qs_energy_type::dft_plus_u = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ sccs_hartree

real(kind=dp) qs_energy_types::qs_energy_type::sccs_hartree = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ sccs_pol

real(kind=dp) qs_energy_types::qs_energy_type::sccs_pol = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ sccs_cav

real(kind=dp) qs_energy_types::qs_energy_type::sccs_cav = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ sccs_dis

real(kind=dp) qs_energy_types::qs_energy_type::sccs_dis = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ sccs_rep

real(kind=dp) qs_energy_types::qs_energy_type::sccs_rep = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ sccs_sol

real(kind=dp) qs_energy_types::qs_energy_type::sccs_sol = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ kts

real(kind=dp) qs_energy_types::qs_energy_type::kts = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ efermi

real(kind=dp) qs_energy_types::qs_energy_type::efermi = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ dftb3

real(kind=dp) qs_energy_types::qs_energy_type::dftb3 = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ nonscf_correction

real(kind=dp) qs_energy_types::qs_energy_type::nonscf_correction = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ mp2

real(kind=dp) qs_energy_types::qs_energy_type::mp2 = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ singles_corr

real(kind=dp) qs_energy_types::qs_energy_type::singles_corr = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ excited_state

real(kind=dp) qs_energy_types::qs_energy_type::excited_state = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ total

real(kind=dp) qs_energy_types::qs_energy_type::total = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ tot_old

real(kind=dp) qs_energy_types::qs_energy_type::tot_old = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ kinetic

real(kind=dp) qs_energy_types::qs_energy_type::kinetic = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ s_square

real(kind=dp) qs_energy_types::qs_energy_type::s_square = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ surf_dipole

real(kind=dp) qs_energy_types::qs_energy_type::surf_dipole = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ embed_corr

real(kind=dp) qs_energy_types::qs_energy_type::embed_corr = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ xtb_xb_inter

real(kind=dp) qs_energy_types::qs_energy_type::xtb_xb_inter = 0.0_dp

Definition at line 26 of file qs_energy_types.F.

◆ xtb_nonbonded

real(kind=dp) qs_energy_types::qs_energy_type::xtb_nonbonded

Definition at line 26 of file qs_energy_types.F.

◆ ddapc_restraint

real(kind=dp), dimension(:), pointer qs_energy_types::qs_energy_type::ddapc_restraint

Definition at line 78 of file qs_energy_types.F.

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

qs_energy_types.F

Data Fields

Detailed Description

Field Documentation

◆ core

◆ core_overlap

◆ core_overlap0

◆ core_self

◆ repulsive

◆ dispersion

◆ gcp

◆ ex

◆ exc

◆ exc_aux_fit

◆ exc1

◆ exc1_aux_fit

◆ hartree

◆ hartree_1c

◆ e_hartree

◆ image_charge

◆ qmmm_el

◆ qmmm_nu

◆ mulliken

◆ cdft

◆ ee

◆ ee_core

◆ efield

◆ efield_core

◆ s2_restraint

◆ dft_plus_u

◆ sccs_hartree

◆ sccs_pol

◆ sccs_cav

◆ sccs_dis

◆ sccs_rep

◆ sccs_sol

◆ kts

◆ efermi

◆ dftb3

◆ nonscf_correction

◆ mp2

◆ singles_corr

◆ excited_state

◆ total

◆ tot_old

◆ kinetic

◆ s_square

◆ surf_dipole

◆ embed_corr

◆ xtb_xb_inter

◆ xtb_nonbonded

◆ ddapc_restraint