mulliken::ao_charges Interface Reference

Public Member Functions
subroutine	ao_charges_1 (p_matrix, s_matrix, charges, iatom, para_env)
	compute the mulliken charges for a single atom (AO resolved)
subroutine	ao_charges_2 (p_matrix, s_matrix, charges, para_env)
	compute the mulliken charges (AO resolved)
subroutine	ao_charges_kp (p_matrix_kp, s_matrix_kp, charges, iatom, para_env)
	...
subroutine	ao_charges_kp_2 (p_matrix_kp, s_matrix_kp, charges, para_env)
	...

Detailed Description

Definition at line 42 of file mulliken.F.

Member Function/Subroutine Documentation

ao_charges_1()

subroutine mulliken::ao_charges::ao_charges_1	(	type(dbcsr_p_type), dimension(:), pointer	p_matrix,
		type(dbcsr_type), pointer	s_matrix,
		real(kind=dp), dimension(:), intent(inout)	charges,
		integer, intent(in)	iatom,
		type(mp_para_env_type), pointer	para_env
	)

compute the mulliken charges for a single atom (AO resolved)

Parameters

p_matrix,s_matrix,para_env	...
s_matrix	...
charges	...
iatom	...
para_env	...

History

06.2004 created [Joost VandeVondele] 10.2018 adapted [JGH]

Note

Definition at line 692 of file mulliken.F.

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ao_charges_2()

subroutine mulliken::ao_charges::ao_charges_2	(	type(dbcsr_p_type), dimension(:), pointer	p_matrix,
		type(dbcsr_type), pointer	s_matrix,
		real(kind=dp), dimension(:, :), intent(inout)	charges,
		type(mp_para_env_type), pointer	para_env
	)

compute the mulliken charges (AO resolved)

Parameters

p_matrix,s_matrix,para_env	...
s_matrix	...
charges	...
para_env	...

History

06.2004 created [Joost VandeVondele] 10.2018 adapted [JGH]

Note

Definition at line 756 of file mulliken.F.

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ao_charges_kp()

subroutine mulliken::ao_charges::ao_charges_kp	(	type(dbcsr_p_type), dimension(:, :), pointer	p_matrix_kp,
		type(dbcsr_p_type), dimension(:, :), pointer	s_matrix_kp,
		real(kind=dp), dimension(:), intent(inout)	charges,
		integer, intent(in)	iatom,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

p_matrix_kp	...
s_matrix_kp	...
charges	...
iatom	...
para_env	...

Definition at line 816 of file mulliken.F.

ao_charges_kp_2()

subroutine mulliken::ao_charges::ao_charges_kp_2	(	type(dbcsr_p_type), dimension(:, :), pointer	p_matrix_kp,
		type(dbcsr_p_type), dimension(:, :), pointer	s_matrix_kp,
		real(kind=dp), dimension(:, :), intent(inout)	charges,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

p_matrix_kp	...
s_matrix_kp	...
charges	...
para_env	...

Definition at line 863 of file mulliken.F.

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

• mulliken.F