libgint_wrapper::libgint_get_fock_matrix Interface Reference

Public Member Functions
subroutine	libgint_get_fock_matrix_a (full_ks_alpha_from_gpu)
	requests the Fock matrix ( hf_fraction * D @ I ) from libGint. When this function returns, full_ks_alpha_from_gpu will contain the fock matrix for this MPI rank.
subroutine	libgint_get_fock_matrix_ab (full_ks_alpha_from_gpu, full_ks_beta_from_gpu)
	requests the Fock matrices from libGint for both channels. When this function returns, full_ks_alpha_from_gpu and beta will contain the fock matrix for this MPI rank.

Detailed Description

Definition at line 58 of file libgint_wrapper.F.

Member Function/Subroutine Documentation

libgint_get_fock_matrix_a()

subroutine libgint_wrapper::libgint_get_fock_matrix::libgint_get_fock_matrix_a

(

real(dp), dimension(:, :), pointer

full_ks_alpha_from_gpu

)

requests the Fock matrix ( hf_fraction * D @ I ) from libGint. When this function returns, full_ks_alpha_from_gpu will contain the fock matrix for this MPI rank.

Parameters

[out]

full_ks_alpha_from_gpu

location, already allocated, for the Fock matrix

Note

assumes full_ks_alpha_from_gpu is already allocated with enough memory

Definition at line 243 of file libgint_wrapper.F.

libgint_get_fock_matrix_ab()

subroutine libgint_wrapper::libgint_get_fock_matrix::libgint_get_fock_matrix_ab	(	real(dp), dimension(:, :), pointer	full_ks_alpha_from_gpu,
		real(dp), dimension(:, :), pointer	full_ks_beta_from_gpu
	)

requests the Fock matrices from libGint for both channels. When this function returns, full_ks_alpha_from_gpu and beta will contain the fock matrix for this MPI rank.

Parameters

[out]	full_ks_alpha_from_gpu	location, already allocated, for the Fock matrix alpha
[out]	full_ks_beta_from_gpu	location, already allocated, for the Fock matrix beta

Note

assumes full_ks_alpha_from_gpu and full_ks_beta_from_gpu are already allocated

Definition at line 262 of file libgint_wrapper.F.

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

• libgint_wrapper.F