qs_diis_types::qs_diis_buffer_type_kp Type Reference

build arrau of pointers to diis buffers in the k-point (complex full matrices) case More...

Data Fields
integer	nbuffer = -1
integer	ncall = -1
type(cp_cfm_type), dimension(:), pointer	smat => NULL()
type(cp_cfm_type), dimension(:, :, :), pointer	param => NULL()
type(cp_cfm_type), dimension(:, :, :), pointer	error => NULL()
complex(kind=dp), dimension(:, :), pointer	b_matrix => NULL()

Detailed Description

build arrau of pointers to diis buffers in the k-point (complex full matrices) case

Note

we keep the overlap matrix and 1 parameter matrix per k-point, in the corresponding kp subgroup

History

04.2023 created

Author

Augustin Bussy

Definition at line 88 of file qs_diis_types.F.

Field Documentation

nbuffer

integer qs_diis_types::qs_diis_buffer_type_kp::nbuffer = -1

Definition at line 89 of file qs_diis_types.F.

ncall

integer qs_diis_types::qs_diis_buffer_type_kp::ncall = -1

Definition at line 90 of file qs_diis_types.F.

smat

type(cp_cfm_type), dimension(:), pointer qs_diis_types::qs_diis_buffer_type_kp::smat => NULL()

Definition at line 91 of file qs_diis_types.F.

param

type(cp_cfm_type), dimension(:, :, :), pointer qs_diis_types::qs_diis_buffer_type_kp::param => NULL()

Definition at line 92 of file qs_diis_types.F.

error

type(cp_cfm_type), dimension(:, :, :), pointer qs_diis_types::qs_diis_buffer_type_kp::error => NULL()

Definition at line 93 of file qs_diis_types.F.

b_matrix

complex(kind=dp), dimension(:, :), pointer qs_diis_types::qs_diis_buffer_type_kp::b_matrix => NULL()

Definition at line 94 of file qs_diis_types.F.

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

• qs_diis_types.F