admm_types::admm_type Struct Reference

stores some data used in wavefunction fitting More...

Collaboration diagram for admm_types::admm_type:

List of all members.

Private Attributes
TYPE(cp_fm_type), pointer	S_inv
TYPE(cp_fm_type), pointer	S
TYPE(cp_fm_type), pointer	Q
TYPE(cp_fm_type), pointer	A
TYPE(cp_fm_type), pointer	B
TYPE(cp_fm_type), pointer	work_orb_orb
TYPE(cp_fm_type), pointer	work_orb_orb2
TYPE(cp_fm_type), pointer	work_aux_orb
TYPE(cp_fm_type), pointer	work_aux_orb2
TYPE(cp_fm_p_type), dimension(:), pointer	lambda
TYPE(cp_fm_p_type), dimension(:), pointer	lambda_inv
TYPE(cp_fm_p_type), dimension(:), pointer	lambda_inv_sqrt
TYPE(cp_fm_p_type), dimension(:), pointer	R
TYPE(cp_fm_p_type), dimension(:), pointer	R_purify
TYPE(cp_fm_type), pointer	work_aux_aux
TYPE(cp_fm_type), pointer	work_aux_aux2
TYPE(cp_fm_type), pointer	work_aux_aux3
TYPE(cp_fm_p_type), dimension(:), pointer	work_orb_nmo
TYPE(cp_fm_p_type), dimension(:), pointer	work_nmo_nmo1
TYPE(cp_fm_p_type), dimension(:), pointer	R_schur_R_t
TYPE(cp_fm_p_type), dimension(:), pointer	work_nmo_nmo2
TYPE(cp_fm_p_type), dimension(:), pointer	work_aux_nmo
TYPE(cp_fm_p_type), dimension(:), pointer	work_aux_nmo2
TYPE(cp_fm_p_type), dimension(:), pointer	H
TYPE(cp_fm_p_type), dimension(:), pointer	H_corr
TYPE(cp_fm_p_type), dimension(:), pointer	mo_derivs_tmp
TYPE(cp_fm_p_type), dimension(:), pointer	K
TYPE(cp_fm_p_type), dimension(:), pointer	M
TYPE(cp_fm_p_type), dimension(:), pointer	M_purify
TYPE(cp_fm_p_type), dimension(:), pointer	P_to_be_purified
INTEGER	nao_orb
INTEGER	nao_aux_fit
INTEGER, dimension(2)	nmo
TYPE(eigvals_p_type), dimension(:), pointer	eigvals_lambda
TYPE(eigvals_p_type), dimension(:), pointer	eigvals_P_to_be_purified
TYPE(section_vals_type), pointer	xc_section_primary
TYPE(section_vals_type), pointer	xc_section_aux
TYPE(cp_fm_p_type), dimension(:), pointer	lambda_inv2
TYPE(cp_fm_p_type), dimension(:), pointer	C_hat
TYPE(cp_fm_p_type), dimension(:), pointer	P_tilde
TYPE(cp_fm_p_type), dimension(:), pointer	ks_to_be_merged
INTEGER	method_id
INTEGER	purification_method
INTEGER	block_purification_method
INTEGER	block_projection_method
TYPE(admm_block), dimension(:), pointer	blocks
INTEGER, dimension(:,:), pointer	block_map

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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

History

05.2008 created [Manuel Guidon]

Author:

Manuel Guidon

Definition at line 83 of file admm_types.f90.

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Member Data Documentation

TYPE(cp_fm_type),pointer admm_types::admm_type::A [private]

Definition at line 86 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::B [private]

Definition at line 87 of file admm_types.f90.

INTEGER,dimension(:,:),pointer admm_types::admm_type::block_map [private]

Definition at line 132 of file admm_types.f90.

INTEGER admm_types::admm_type::block_projection_method [private]

Definition at line 129 of file admm_types.f90.

INTEGER admm_types::admm_type::block_purification_method [private]

Definition at line 128 of file admm_types.f90.

TYPE(admm_block),dimension(:),pointer admm_types::admm_type::blocks [private]

Definition at line 130 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::C_hat [private]

Definition at line 122 of file admm_types.f90.

TYPE(eigvals_p_type),dimension(:),pointer admm_types::admm_type::eigvals_lambda [private]

Definition at line 118 of file admm_types.f90.

TYPE(eigvals_p_type),dimension(:),pointer admm_types::admm_type::eigvals_P_to_be_purified [private]

Definition at line 118 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::H [private]

Definition at line 109 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::H_corr [private]

Definition at line 109 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::K [private]

Definition at line 113 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::ks_to_be_merged [private]

Definition at line 124 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::lambda [private]

Definition at line 90 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::lambda_inv [private]

Definition at line 90 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::lambda_inv2 [private]

Definition at line 122 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::lambda_inv_sqrt [private]

Definition at line 92 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::M [private]

Definition at line 115 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::M_purify [private]

Definition at line 115 of file admm_types.f90.

INTEGER admm_types::admm_type::method_id [private]

Definition at line 126 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::mo_derivs_tmp [private]

Definition at line 111 of file admm_types.f90.

INTEGER admm_types::admm_type::nao_aux_fit [private]

Definition at line 117 of file admm_types.f90.

INTEGER admm_types::admm_type::nao_orb [private]

Definition at line 117 of file admm_types.f90.

INTEGER,dimension(2) admm_types::admm_type::nmo [private]

Definition at line 117 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::P_tilde [private]

Definition at line 122 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::P_to_be_purified [private]

Definition at line 115 of file admm_types.f90.

INTEGER admm_types::admm_type::purification_method [private]

Definition at line 127 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::Q [private]

Definition at line 85 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::R [private]

Definition at line 94 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::R_purify [private]

Definition at line 94 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::R_schur_R_t [private]

Definition at line 101 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::S [private]

Definition at line 84 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::S_inv [private]

Definition at line 84 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::work_aux_aux [private]

Definition at line 96 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::work_aux_aux2 [private]

Definition at line 96 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::work_aux_aux3 [private]

Definition at line 96 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::work_aux_nmo [private]

Definition at line 105 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::work_aux_nmo2 [private]

Definition at line 107 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::work_aux_orb [private]

Definition at line 89 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::work_aux_orb2 [private]

Definition at line 89 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::work_nmo_nmo1 [private]

Definition at line 99 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::work_nmo_nmo2 [private]

Definition at line 103 of file admm_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer admm_types::admm_type::work_orb_nmo [private]

Definition at line 97 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::work_orb_orb [private]

Definition at line 88 of file admm_types.f90.

TYPE(cp_fm_type),pointer admm_types::admm_type::work_orb_orb2 [private]

Definition at line 88 of file admm_types.f90.

TYPE(section_vals_type),pointer admm_types::admm_type::xc_section_aux [private]

Definition at line 121 of file admm_types.f90.

TYPE(section_vals_type),pointer admm_types::admm_type::xc_section_primary [private]

Definition at line 120 of file admm_types.f90.

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

• admm_types.f90