Contains ADMM methods which require molecular orbitals. More...

Functions/Subroutines
subroutine, public	admm_mo_calc_rho_aux (qs_env)
	... More...

subroutine, public	admm_mo_calc_rho_aux_kp (qs_env)
	... More...

subroutine, public	admm_update_ks_atom (qs_env, calculate_forces)
	Adds the GAPW exchange contribution to the aux_fit ks matrices. More...

subroutine, public	admm_mo_merge_ks_matrix (qs_env)
	... More...

subroutine, public	admm_mo_merge_derivs (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, mo_derivs, mo_derivs_aux_fit, matrix_ks_aux_fit)
	... More...

subroutine, public	admm_fit_mo_coeffs (admm_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change)
	... More...

subroutine, public	scale_dm (qs_env, rho_ao_orb, scale_back)
	Scale density matrix by gsi(ispin), is needed for force scaling in ADMMP. More...

subroutine, public	calc_admm_mo_derivatives (qs_env, mo_derivs)
	Calculate the derivative of the AUX_FIT mo, based on the ORB mo_derivs. More...

subroutine, public	calc_admm_ovlp_forces (qs_env)
	Calculate the forces due to the AUX/ORB basis overlap in ADMM. More...

subroutine, public	calc_admm_ovlp_forces_kp (qs_env)
	Calculate the forces due to the AUX/ORB basis overlap in ADMM, in the KP case. More...

subroutine, public	admm_projection_derivative (qs_env, matrix_hz, matrix_pz, fval)
	Calculate derivatives terms from overlap matrices. More...

subroutine, public	calc_mixed_overlap_force (qs_env)
	Calculates contribution of forces due to basis transformation. More...

subroutine, public	admm_aux_response_density (qs_env, dm, dm_admm)
	Calculate ADMM auxiliary response density. More...

subroutine, public	kpoint_calc_admm_matrices (qs_env, calculate_forces)
	Fill the ADMM overlp and basis change matrices in the KP env based on the real-space array. More...

Detailed Description

Contains ADMM methods which require molecular orbitals.

History: 04.2008 created [Manuel Guidon] 12.2019 Made GAPW compatible [A. Bussy]

Author: Manuel Guidon

Function/Subroutine Documentation

◆ admm_mo_calc_rho_aux()

subroutine, public admm_methods::admm_mo_calc_rho_aux ( type(qs_environment_type), pointer qs_env )

...

Parameters

qs_env ...

Definition at line 148 of file admm_methods.F.

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◆ admm_mo_calc_rho_aux_kp()

subroutine, public admm_methods::admm_mo_calc_rho_aux_kp ( type(qs_environment_type), pointer qs_env )

...

Parameters

qs_env ...

Definition at line 284 of file admm_methods.F.

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◆ admm_update_ks_atom()

subroutine, public admm_methods::admm_update_ks_atom	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces
	)

Adds the GAPW exchange contribution to the aux_fit ks matrices.

Parameters

qs_env	...
calculate_forces	...

Definition at line 714 of file admm_methods.F.

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◆ admm_mo_merge_ks_matrix()

subroutine, public admm_methods::admm_mo_merge_ks_matrix ( type(qs_environment_type), pointer qs_env )

...

Parameters

qs_env ...

Definition at line 777 of file admm_methods.F.

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◆ admm_mo_merge_derivs()

subroutine, public admm_methods::admm_mo_merge_derivs	(	integer, intent(in)	ispin,
		type(admm_type), pointer	admm_env,
		type(mo_set_type), intent(in)	mo_set,
		type(cp_fm_type), intent(in)	mo_coeff,
		type(cp_fm_type), intent(in)	mo_coeff_aux_fit,
		type(cp_fm_type), dimension(:), intent(in)	mo_derivs,
		type(cp_fm_type), dimension(:), intent(in)	mo_derivs_aux_fit,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks_aux_fit
	)

...

Parameters

ispin	...
admm_env	...
mo_set	...
mo_coeff	...
mo_coeff_aux_fit	...
mo_derivs	...
mo_derivs_aux_fit	...
matrix_ks_aux_fit	...

Definition at line 826 of file admm_methods.F.

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◆ admm_fit_mo_coeffs()

subroutine, public admm_methods::admm_fit_mo_coeffs	(	type(admm_type), pointer	admm_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s_aux_fit,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s_mixed,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(mo_set_type), dimension(:), intent(in)	mos_aux_fit,
		logical, intent(in)	geometry_did_change
	)

...

Parameters

admm_env	...
matrix_s_aux_fit	...
matrix_s_mixed	...
mos	...
mos_aux_fit	...
geometry_did_change	...

Definition at line 868 of file admm_methods.F.

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◆ scale_dm()

subroutine, public admm_methods::scale_dm	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	rho_ao_orb,
		logical, intent(in)	scale_back
	)

Scale density matrix by gsi(ispin), is needed for force scaling in ADMMP.

Parameters

qs_env	...
rho_ao_orb	...
scale_back	...

Author: Jan Wilhelm, 12/2014

Definition at line 2531 of file admm_methods.F.

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◆ calc_admm_mo_derivatives()

subroutine, public admm_methods::calc_admm_mo_derivatives	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	mo_derivs
	)

Calculate the derivative of the AUX_FIT mo, based on the ORB mo_derivs.

Parameters

qs_env	...
mo_derivs	the MO derivatives in the orbital basis

Definition at line 2708 of file admm_methods.F.

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◆ calc_admm_ovlp_forces()

subroutine, public admm_methods::calc_admm_ovlp_forces ( type(qs_environment_type), pointer qs_env )

Calculate the forces due to the AUX/ORB basis overlap in ADMM.

Parameters

qs_env ...

Definition at line 2753 of file admm_methods.F.

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◆ calc_admm_ovlp_forces_kp()

subroutine, public admm_methods::calc_admm_ovlp_forces_kp ( type(qs_environment_type), pointer qs_env )

Calculate the forces due to the AUX/ORB basis overlap in ADMM, in the KP case.

Parameters

qs_env ...

Definition at line 2794 of file admm_methods.F.

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◆ admm_projection_derivative()

subroutine, public admm_methods::admm_projection_derivative	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), intent(in)	matrix_hz,
		type(dbcsr_p_type), dimension(:), intent(in)	matrix_pz,
		real(kind=dp), intent(in), optional	fval
	)

Calculate derivatives terms from overlap matrices.

Parameters

qs_env	...
matrix_hz	Fock matrix part using the response density in admm basis
matrix_pz	response density in orbital basis
fval	...

Definition at line 3238 of file admm_methods.F.

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◆ calc_mixed_overlap_force()

subroutine, public admm_methods::calc_mixed_overlap_force ( type(qs_environment_type), pointer qs_env )

Calculates contribution of forces due to basis transformation.

   dE/dR = dE/dC'*dC'/dR
   dE/dC = Ks'*c'*occ = H'

   dC'/dR = - tr(A*lambda^(-1/2)*H'^(T)*S^(-1) * dS'/dR)
            - tr(A*C*Y^(T)*C^(T)*Q^(T)*A^(T) * dS'/dR)
            + tr(C*lambda^(-1/2)*H'^(T)*S^(-1) * dQ/dR)
            + tr(A*C*Y^(T)*c^(T) * dQ/dR)
            + tr(C*Y^(T)*C^(T)*A^(T) * dQ/dR)

   where

   A = S'^(-1)*Q
   lambda = C^(T)*B*C
   B = Q^(T)*A
   Y = R*[ (R^(T)*C^(T)*A^(T)*H'*R) xx M ]*R^(T)
   lambda = R*D*R^(T)
   Mij = Poles-Matrix (see above)
   xx = schur product

Parameters

qs_env the QS environment

History: 05.2008 created [Manuel Guidon]

Author: Manuel Guidon

Definition at line 3356 of file admm_methods.F.

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◆ admm_aux_response_density()

subroutine, public admm_methods::admm_aux_response_density	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), intent(in)	dm,
		type(dbcsr_p_type), dimension(:), intent(inout)	dm_admm
	)

Calculate ADMM auxiliary response density.

Parameters

qs_env	...
dm	...
dm_admm	...

Definition at line 3815 of file admm_methods.F.

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◆ kpoint_calc_admm_matrices()

subroutine, public admm_methods::kpoint_calc_admm_matrices	(	type(qs_environment_type), pointer	qs_env,
		logical	calculate_forces
	)

Fill the ADMM overlp and basis change matrices in the KP env based on the real-space array.

Parameters

qs_env	...
calculate_forces	...

Definition at line 3858 of file admm_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ admm_mo_calc_rho_aux()

◆ admm_mo_calc_rho_aux_kp()

◆ admm_update_ks_atom()

◆ admm_mo_merge_ks_matrix()

◆ admm_mo_merge_derivs()

◆ admm_fit_mo_coeffs()

◆ scale_dm()

◆ calc_admm_mo_derivatives()

◆ calc_admm_ovlp_forces()

◆ calc_admm_ovlp_forces_kp()

◆ admm_projection_derivative()

◆ calc_mixed_overlap_force()

◆ admm_aux_response_density()

◆ kpoint_calc_admm_matrices()