admm_types::admm_type Type Reference

stores some data used in wavefunction fitting More...

Data Fields
type(cp_fm_type), pointer	s_inv => Null()
type(cp_fm_type), pointer	s => Null()
type(cp_fm_type), pointer	q => Null()
type(cp_fm_type), pointer	a => Null()
type(cp_fm_type), pointer	b => Null()
type(cp_fm_type), pointer	work_orb_orb => Null()
type(cp_fm_type), pointer	work_orb_orb2 => Null()
type(cp_fm_type), pointer	work_orb_orb3 => Null()
type(cp_fm_type), pointer	work_aux_orb => Null()
type(cp_fm_type), pointer	work_aux_orb2 => Null()
type(cp_fm_type), pointer	work_aux_orb3 => Null()
type(cp_fm_type), pointer	work_aux_aux => Null()
type(cp_fm_type), pointer	work_aux_aux2 => Null()
type(cp_fm_type), pointer	work_aux_aux3 => Null()
type(cp_fm_type), pointer	work_aux_aux4 => Null()
type(cp_fm_type), pointer	work_aux_aux5 => Null()
type(cp_fm_type), dimension(:), pointer	lambda => Null()
type(cp_fm_type), dimension(:), pointer	lambda_inv => Null()
type(cp_fm_type), dimension(:), pointer	lambda_inv_sqrt => Null()
type(cp_fm_type), dimension(:), pointer	r => Null()
type(cp_fm_type), dimension(:), pointer	r_purify => Null()
type(cp_fm_type), dimension(:), pointer	work_orb_nmo => Null()
type(cp_fm_type), dimension(:), pointer	work_nmo_nmo1 => Null()
type(cp_fm_type), dimension(:), pointer	r_schur_r_t => Null()
type(cp_fm_type), dimension(:), pointer	work_nmo_nmo2 => Null()
type(cp_fm_type), dimension(:), pointer	work_aux_nmo => Null()
type(cp_fm_type), dimension(:), pointer	work_aux_nmo2 => Null()
type(cp_fm_type), dimension(:), pointer	h => Null()
type(cp_fm_type), dimension(:), pointer	h_corr => Null()
type(cp_fm_type), dimension(:), pointer	mo_derivs_tmp => Null()
type(cp_fm_type), dimension(:), pointer	k => Null()
type(cp_fm_type), dimension(:), pointer	m => Null()
type(cp_fm_type), dimension(:), pointer	m_purify => Null()
type(cp_fm_type), dimension(:), pointer	p_to_be_purified => Null()
type(cp_fm_type), dimension(:), pointer	lambda_inv2 => Null()
type(cp_fm_type), dimension(:), pointer	c_hat => Null()
type(cp_fm_type), dimension(:), pointer	p_tilde => Null()
type(cp_fm_type), dimension(:), pointer	ks_to_be_merged => Null()
type(cp_fm_type), dimension(:), pointer	scf_work_aux_fit => Null()
type(eigvals_p_type), dimension(:), pointer	eigvals_lambda => Null()
type(eigvals_p_type), dimension(:), pointer	eigvals_p_to_be_purified => Null()
type(section_vals_type), pointer	xc_section_primary => Null()
type(section_vals_type), pointer	xc_section_aux => Null()
real(kind=dp), dimension(3)	gsi = 0.0_dp
real(kind=dp), dimension(2)	lambda_merlot = 0.0_dp
real(kind=dp), dimension(3)	n_large_basis = 0.0_dp
integer	nao_orb = 0
integer	nao_aux_fit = 0
integer, dimension(2)	nmo = 0
integer	purification_method = do_admm_purify_none
logical	charge_constrain = .FALSE.
logical	do_admmp = .FALSE.
logical	do_admmq = .FALSE.
logical	do_admms = .FALSE.
integer	scaling_model = do_admm_exch_scaling_none
integer	aux_exch_func = do_admm_aux_exch_func_none
logical	aux_exch_func_param = .FALSE.
real(kind=dp), dimension(3)	aux_x_param = 0.0_dp
logical	block_dm = .FALSE.
logical	block_fit = .FALSE.
integer, dimension(:, :), pointer	block_map => Null()
type(admm_gapw_r3d_rs_type), pointer	admm_gapw_env => NULL()
logical	do_gapw = .FALSE.
type(admm_dm_type), pointer	admm_dm => Null()
type(mo_set_type), dimension(:), pointer	mos_aux_fit => NULL()
type(neighbor_list_set_p_type), dimension(:), pointer	sab_aux_fit => NULL()
type(neighbor_list_set_p_type), dimension(:), pointer	sab_aux_fit_asymm => NULL()
type(neighbor_list_set_p_type), dimension(:), pointer	sab_aux_fit_vs_orb => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_ks_aux_fit_im => Null()
type(kpoint_transitional_type)	matrix_ks_aux_fit
type(kpoint_transitional_type)	matrix_ks_aux_fit_dft
type(kpoint_transitional_type)	matrix_ks_aux_fit_hfx
type(kpoint_transitional_type)	matrix_s_aux_fit
type(kpoint_transitional_type)	matrix_s_aux_fit_vs_orb
type(qs_rho_type), pointer	rho_aux_fit => NULL()
type(qs_rho_type), pointer	rho_aux_fit_buffer => NULL()
type(task_list_type), pointer	task_list_aux_fit => NULL()
type(cp_fm_type), dimension(:), pointer	mo_derivs_aux_fit => NULL()

Detailed Description

stores some data used in wavefunction fitting

Parameters

S	overlap matrix for auxiliary fit basis set
P	overlap matrix for mixed aux_fit/orb basis set
A	contains inv(S)*P
B	contains transpose(P)*inv(S)*P = transpose(P)*A
lambda	contains transpose(mo_coeff_aux_fit)*B*mo_coeff_aux_fit
lambda_inv_sqrt	contains inv(SQRT(lambda))
R	contains eigenvectors of lambda
work_aux_aux	temporary matrix
work_orb_nmo	temporary matrix
work_nmo_nmo1	temporary matrix
work_nmo_nmo2	temporary matrix
work_aux_nmo	temporary matrix
H	contains KS_matrix * mo_coeff for auxiliary basis set
K	contains KS matrix for auxiliary basis set
M	contains matrix holding the 2nd order residues
nao_orb	number of atomic orbitals in orb basis set
nao_aux_fit	number of atomic orbitals in aux basis set
nmo	number of molecular orbitals per spin
eigvals_lamda	eigenvalues of lambda matrix
gsi	contains ratio N_dens_m/N_aux_dens_m
admm_gapw_env	the type containing ADMM GAPW specific data
do_gapw	an internal logical switch for GAPW

History

05.2008 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 120 of file admm_types.F.

Field Documentation

s_inv

type(cp_fm_type), pointer admm_types::admm_type::s_inv => Null()

Definition at line 121 of file admm_types.F.

s

type(cp_fm_type), pointer admm_types::admm_type::s => Null()

Definition at line 121 of file admm_types.F.

q

type(cp_fm_type), pointer admm_types::admm_type::q => Null()

Definition at line 121 of file admm_types.F.

a

type(cp_fm_type), pointer admm_types::admm_type::a => Null()

Definition at line 121 of file admm_types.F.

b

type(cp_fm_type), pointer admm_types::admm_type::b => Null()

Definition at line 121 of file admm_types.F.

work_orb_orb

type(cp_fm_type), pointer admm_types::admm_type::work_orb_orb => Null()

Definition at line 121 of file admm_types.F.

work_orb_orb2

type(cp_fm_type), pointer admm_types::admm_type::work_orb_orb2 => Null()

Definition at line 121 of file admm_types.F.

work_orb_orb3

type(cp_fm_type), pointer admm_types::admm_type::work_orb_orb3 => Null()

Definition at line 121 of file admm_types.F.

work_aux_orb

type(cp_fm_type), pointer admm_types::admm_type::work_aux_orb => Null()

Definition at line 121 of file admm_types.F.

work_aux_orb2

type(cp_fm_type), pointer admm_types::admm_type::work_aux_orb2 => Null()

Definition at line 121 of file admm_types.F.

work_aux_orb3

type(cp_fm_type), pointer admm_types::admm_type::work_aux_orb3 => Null()

Definition at line 121 of file admm_types.F.

work_aux_aux

type(cp_fm_type), pointer admm_types::admm_type::work_aux_aux => Null()

Definition at line 121 of file admm_types.F.

work_aux_aux2

type(cp_fm_type), pointer admm_types::admm_type::work_aux_aux2 => Null()

Definition at line 121 of file admm_types.F.

work_aux_aux3

type(cp_fm_type), pointer admm_types::admm_type::work_aux_aux3 => Null()

Definition at line 121 of file admm_types.F.

work_aux_aux4

type(cp_fm_type), pointer admm_types::admm_type::work_aux_aux4 => Null()

Definition at line 121 of file admm_types.F.

work_aux_aux5

type(cp_fm_type), pointer admm_types::admm_type::work_aux_aux5 => Null()

Definition at line 121 of file admm_types.F.

lambda

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::lambda => Null()

Definition at line 138 of file admm_types.F.

lambda_inv

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::lambda_inv => Null()

Definition at line 138 of file admm_types.F.

lambda_inv_sqrt

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::lambda_inv_sqrt => Null()

Definition at line 138 of file admm_types.F.

r

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::r => Null()

Definition at line 138 of file admm_types.F.

r_purify

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::r_purify => Null()

Definition at line 138 of file admm_types.F.

work_orb_nmo

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::work_orb_nmo => Null()

Definition at line 138 of file admm_types.F.

work_nmo_nmo1

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::work_nmo_nmo1 => Null()

Definition at line 138 of file admm_types.F.

r_schur_r_t

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::r_schur_r_t => Null()

Definition at line 138 of file admm_types.F.

work_nmo_nmo2

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::work_nmo_nmo2 => Null()

Definition at line 138 of file admm_types.F.

work_aux_nmo

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::work_aux_nmo => Null()

Definition at line 138 of file admm_types.F.

work_aux_nmo2

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::work_aux_nmo2 => Null()

Definition at line 138 of file admm_types.F.

h

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::h => Null()

Definition at line 138 of file admm_types.F.

h_corr

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::h_corr => Null()

Definition at line 138 of file admm_types.F.

mo_derivs_tmp

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::mo_derivs_tmp => Null()

Definition at line 138 of file admm_types.F.

k

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::k => Null()

Definition at line 138 of file admm_types.F.

m

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::m => Null()

Definition at line 138 of file admm_types.F.

m_purify

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::m_purify => Null()

Definition at line 138 of file admm_types.F.

p_to_be_purified

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::p_to_be_purified => Null()

Definition at line 138 of file admm_types.F.

lambda_inv2

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::lambda_inv2 => Null()

Definition at line 138 of file admm_types.F.

c_hat

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::c_hat => Null()

Definition at line 138 of file admm_types.F.

p_tilde

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::p_tilde => Null()

Definition at line 138 of file admm_types.F.

ks_to_be_merged

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::ks_to_be_merged => Null()

Definition at line 138 of file admm_types.F.

scf_work_aux_fit

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::scf_work_aux_fit => Null()

Definition at line 138 of file admm_types.F.

eigvals_lambda

type(eigvals_p_type), dimension(:), pointer admm_types::admm_type::eigvals_lambda => Null()

Definition at line 162 of file admm_types.F.

eigvals_p_to_be_purified

type(eigvals_p_type), dimension(:), pointer admm_types::admm_type::eigvals_p_to_be_purified => Null()

Definition at line 162 of file admm_types.F.

xc_section_primary

type(section_vals_type), pointer admm_types::admm_type::xc_section_primary => Null()

Definition at line 165 of file admm_types.F.

xc_section_aux

type(section_vals_type), pointer admm_types::admm_type::xc_section_aux => Null()

Definition at line 165 of file admm_types.F.

gsi

real(kind=dp), dimension(3) admm_types::admm_type::gsi = 0.0_dp

Definition at line 167 of file admm_types.F.

lambda_merlot

real(kind=dp), dimension(2) admm_types::admm_type::lambda_merlot = 0.0_dp

Definition at line 167 of file admm_types.F.

n_large_basis

real(kind=dp), dimension(3) admm_types::admm_type::n_large_basis = 0.0_dp

Definition at line 167 of file admm_types.F.

nao_orb

integer admm_types::admm_type::nao_orb = 0

Definition at line 170 of file admm_types.F.

nao_aux_fit

integer admm_types::admm_type::nao_aux_fit = 0

Definition at line 170 of file admm_types.F.

nmo

integer, dimension(2) admm_types::admm_type::nmo = 0

Definition at line 170 of file admm_types.F.

purification_method

integer admm_types::admm_type::purification_method = do_admm_purify_none

Definition at line 171 of file admm_types.F.

charge_constrain

logical admm_types::admm_type::charge_constrain = .FALSE.

Definition at line 172 of file admm_types.F.

do_admmp

logical admm_types::admm_type::do_admmp = .FALSE.

Definition at line 172 of file admm_types.F.

do_admmq

logical admm_types::admm_type::do_admmq = .FALSE.

Definition at line 172 of file admm_types.F.

do_admms

logical admm_types::admm_type::do_admms = .FALSE.

Definition at line 172 of file admm_types.F.

scaling_model

integer admm_types::admm_type::scaling_model = do_admm_exch_scaling_none

Definition at line 174 of file admm_types.F.

aux_exch_func

integer admm_types::admm_type::aux_exch_func = do_admm_aux_exch_func_none

Definition at line 174 of file admm_types.F.

aux_exch_func_param

logical admm_types::admm_type::aux_exch_func_param = .FALSE.

Definition at line 176 of file admm_types.F.

aux_x_param

real(kind=dp), dimension(3) admm_types::admm_type::aux_x_param = 0.0_dp

Definition at line 177 of file admm_types.F.

block_dm

logical admm_types::admm_type::block_dm = .FALSE.

Definition at line 178 of file admm_types.F.

block_fit

logical admm_types::admm_type::block_fit = .FALSE.

Definition at line 179 of file admm_types.F.

block_map

integer, dimension(:, :), pointer admm_types::admm_type::block_map => Null()

Definition at line 180 of file admm_types.F.

admm_gapw_env

type(admm_gapw_r3d_rs_type), pointer admm_types::admm_type::admm_gapw_env => NULL()

Definition at line 181 of file admm_types.F.

do_gapw

logical admm_types::admm_type::do_gapw = .FALSE.

Definition at line 182 of file admm_types.F.

admm_dm

type(admm_dm_type), pointer admm_types::admm_type::admm_dm => Null()

Definition at line 183 of file admm_types.F.

mos_aux_fit

type(mo_set_type), dimension(:), pointer admm_types::admm_type::mos_aux_fit => NULL()

Definition at line 185 of file admm_types.F.

sab_aux_fit

type(neighbor_list_set_p_type), dimension(:), pointer admm_types::admm_type::sab_aux_fit => NULL()

Definition at line 187 of file admm_types.F.

sab_aux_fit_asymm

type(neighbor_list_set_p_type), dimension(:), pointer admm_types::admm_type::sab_aux_fit_asymm => NULL()

Definition at line 187 of file admm_types.F.

sab_aux_fit_vs_orb

type(neighbor_list_set_p_type), dimension(:), pointer admm_types::admm_type::sab_aux_fit_vs_orb => NULL()

Definition at line 187 of file admm_types.F.

matrix_ks_aux_fit_im

type(dbcsr_p_type), dimension(:), pointer admm_types::admm_type::matrix_ks_aux_fit_im => Null()

Definition at line 189 of file admm_types.F.

matrix_ks_aux_fit

type(kpoint_transitional_type) admm_types::admm_type::matrix_ks_aux_fit

Definition at line 191 of file admm_types.F.

matrix_ks_aux_fit_dft

type(kpoint_transitional_type) admm_types::admm_type::matrix_ks_aux_fit_dft

Definition at line 191 of file admm_types.F.

matrix_ks_aux_fit_hfx

type(kpoint_transitional_type) admm_types::admm_type::matrix_ks_aux_fit_hfx

Definition at line 191 of file admm_types.F.

matrix_s_aux_fit

type(kpoint_transitional_type) admm_types::admm_type::matrix_s_aux_fit

Definition at line 191 of file admm_types.F.

matrix_s_aux_fit_vs_orb

type(kpoint_transitional_type) admm_types::admm_type::matrix_s_aux_fit_vs_orb

Definition at line 191 of file admm_types.F.

rho_aux_fit

type(qs_rho_type), pointer admm_types::admm_type::rho_aux_fit => NULL()

Definition at line 196 of file admm_types.F.

rho_aux_fit_buffer

type(qs_rho_type), pointer admm_types::admm_type::rho_aux_fit_buffer => NULL()

Definition at line 196 of file admm_types.F.

task_list_aux_fit

type(task_list_type), pointer admm_types::admm_type::task_list_aux_fit => NULL()

Definition at line 197 of file admm_types.F.

mo_derivs_aux_fit

type(cp_fm_type), dimension(:), pointer admm_types::admm_type::mo_derivs_aux_fit => NULL()

Definition at line 198 of file admm_types.F.

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

• admm_types.F