isdf_utils_oct_m Module Reference

Functions/Subroutines
subroutine, public	output_matrix (namespace, fname, matrix)
	Helper routine to output a 2D matrix. More...
subroutine, public	isdf_potential (namespace, poisson_solver, isdf_vectors, V_r_nu)
	Compute the effective potential in the ISDF vector basis. More...
integer function, public	local_number_of_states (st, max_state)
	Number of states contributing to the expansion, local to current process. More...
subroutine, public	gather_psi_mu_over_states (st, psi_mu, psi_global)
	Gather state-distributed psi from multiple processes. More...
subroutine, public	output_psi_mu_for_all_states (namespace, st, max_state, psi_mu)
	Output the gathered psi_mu for all states, such that the matrix is the same irregardless of state parallelism. More...

Variables
integer, parameter, private	ik = 1
	All molecular calculations performed at the Gamma-point. More...

Function/Subroutine Documentation

output_matrix()

subroutine, public isdf_utils_oct_m::output_matrix	(	type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	fname,
		real(real64), dimension(:, :), intent(in), contiguous	matrix
	)

Helper routine to output a 2D matrix.

Definition at line 147 of file isdf_utils.F90.

isdf_potential()

subroutine, public isdf_utils_oct_m::isdf_potential	(	type(namespace_t), intent(in)	namespace,
		type(poisson_t), intent(in)	poisson_solver,
		real(real64), dimension(:, :), intent(in), contiguous	isdf_vectors,
		real(real64), dimension(:, :), intent(out), contiguous	V_r_nu
	)

Compute the effective potential in the ISDF vector basis.

[ V_\mu^{\zeta}(\mathbf{r}) = \int \frac{\zeta_\mu(\mathbf{r}^\prime)}{|\mathbf{r}-\mathbf{r}^\prime|} d\mathbf{r}^\prime. ]

Parameters

[in]	poisson_solver	Poisson solver settings
[in]	isdf_vectors	ISDF vectors \( \{ \zeta \} \), with shape(np, n_int)
[out]	v_r_nu	Effective potential

Definition at line 181 of file isdf_utils.F90.

local_number_of_states()

integer function, public isdf_utils_oct_m::local_number_of_states	(	type(states_elec_t), intent(in)	st,
		integer, intent(in)	max_state
	)

Number of states contributing to the expansion, local to current process.

Number of states between the first state of the block 1 on this process and the min of max_state and the last state of block N on this process. For processes where minst of the first block > max_state, return 0.

Parameters

[in]	st	States instance
[in]	max_state	Index of final state to consider - Global state indexing

Definition at line 207 of file isdf_utils.F90.

gather_psi_mu_over_states()

subroutine, public isdf_utils_oct_m::gather_psi_mu_over_states	(	type(states_elec_t), intent(in)	st,
		real(real64), dimension(:, :), intent(in), contiguous	psi_mu,
		real(real64), dimension(:, :), intent(out), contiguous	psi_global
	)

Gather state-distributed psi from multiple processes.

For testing purposes only. Does not handle gathering of domains

Parameters

[in]

psi_mu

State-distributed states array

Definition at line 231 of file isdf_utils.F90.

output_psi_mu_for_all_states()

subroutine, public isdf_utils_oct_m::output_psi_mu_for_all_states	(	type(namespace_t), intent(in)	namespace,
		type(states_elec_t), intent(in)	st,
		integer, intent(in)	max_state,
		real(real64), dimension(:, :), intent(in), contiguous	psi_mu
	)

Output the gathered psi_mu for all states, such that the matrix is the same irregardless of state parallelism.

Parameters

[in]	max_state	Global index of maximum state used in ISDF
[in]	psi_mu	Stated-distributed/DD \(\varphi_i(\mathbf{r}_\mu)\)

Definition at line 286 of file isdf_utils.F90.

Variable Documentation

ik

integer, parameter, private isdf_utils_oct_m::ik = 1

private

All molecular calculations performed at the Gamma-point.

Definition at line 142 of file isdf_utils.F90.