Documentation for module qs_ks

Generic procedures:

calculate_w_matrix

              •
              calculate_w_matrix_1
            
              •
              calculate_w_matrix_roks

public Subroutines/Functions:

SUBROUTINE 
calculate_w_matrix_ot (mo_set, mo_deriv, w_matrix, s_matrix)
Calculate the W matrix from the MO coefs, MO derivs could overwrite the mo_derivs for increased memory efficiency
SUBROUTINE 
calc_rho_tot_gspace (rho_tot_gspace, qs_env, rho, skip_nuclear_density)
...
SUBROUTINE 
qs_ks_allocate_basics (qs_env)
Allocate ks_matrix and ks_env if necessary
SUBROUTINE 
qs_ks_build_kohn_sham_matrix (qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix)
routine where the real calculations are made: the KS matrix is calculated
SUBROUTINE 
qs_ks_update_qs_env (qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)

Generic procedure calculate_w_matrix
^

...

				calculate_w_matrix_1	calculate_w_matrix_roks
TYPE(mo_set_type),	POINTER	::	mo_set	×	×
TYPE(dbcsr_type),	POINTER	::	w_matrix	×
TYPE(dbcsr_type),	POINTER	::	matrix_ks		×
TYPE(dbcsr_type),	POINTER	::	matrix_p		×
TYPE(dbcsr_type),	POINTER	::	matrix_w		×

SUBROUTINEcalculate_w_matrix_ot(mo_set, mo_deriv, w_matrix, s_matrix)
^

Calculate the W matrix from the MO coefs, MO derivs could overwrite the mo_derivs for increased memory efficiency

Arguments:

TYPE(mo_set_type),	POINTER	::	mo_set	type containing the full matrix of the MO coefs mo_deriv:
TYPE(dbcsr_type),	POINTER	::	mo_deriv	...
TYPE(dbcsr_type),	POINTER	::	w_matrix	sparse matrix
TYPE(dbcsr_type),	POINTER	::	s_matrix	sparse matrix for the overlap error

SUBROUTINEcalc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
^

...

Arguments:

TYPE(pw_p_type),	INTENT(inout)		::	rho_tot_gspace	...
TYPE(qs_environment_type),		POINTER	::	qs_env	...
TYPE(qs_rho_type),		POINTER	::	rho	...
LOGICAL,	INTENT(in),	OPTIONAL	::	skip_nuclear_density	...

SUBROUTINEqs_ks_allocate_basics(qs_env)
^

Allocate ks_matrix and ks_env if necessary

Arguments:

          TYPE(qs_environment_type),

          POINTER

           :: 
          qs_env
          ...

SUBROUTINEqs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix)
^

routine where the real calculations are made: the KS matrix is calculated

Arguments:

TYPE(qs_environment_type),		POINTER	::	qs_env	the qs_env to update
LOGICAL,	INTENT(in)		::	calculate_forces	if true calculate the quantities needed to calculate the forces. Defaults to false.
LOGICAL,	INTENT(in)		::	just_energy	if true updates the energies but not the ks matrix. Defaults to false
LOGICAL,	INTENT(in),	OPTIONAL	::	print_active	...
TYPE(dbcsr_p_type),		OPTIONAL, POINTER	::	ext_ks_matrix(:)	...

SUBROUTINEqs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
^

updates the Kohn Sham matrix of the given qs_env (facility method)

Arguments:

TYPE(qs_environment_type),		POINTER	::	qs_env	the qs_env to update
LOGICAL,	INTENT(in),	OPTIONAL	::	calculate_forces	if true calculate the quantities needed to calculate the forces. Defaults to false.
LOGICAL,	INTENT(in),	OPTIONAL	::	just_energy	if true updates the energies but not the ks matrix. Defaults to false
LOGICAL,	INTENT(in),	OPTIONAL	::	print_active	...

SUBROUTINEcalculate_w_matrix_1(mo_set, w_matrix)
^

Calculate the W matrix from the MO eigenvectors, MO eigenvalues, and the MO occupation numbers. Only works if they are eigenstates

Arguments:

TYPE(mo_set_type),		POINTER	::	mo_set	type containing the full matrix of the MO and the eigenvalues
TYPE(dbcsr_type),		POINTER	::	w_matrix	sparse matrix error

SUBROUTINEcalculate_w_matrix_roks(mo_set, matrix_ks, matrix_p, matrix_w)
^

Calculate the energy-weighted density matrix W if ROKS is active. The W matrix is returned in matrix_w.

Arguments:

TYPE(mo_set_type),	POINTER	::	mo_set	...
TYPE(dbcsr_type),	POINTER	::	matrix_ks	...
TYPE(dbcsr_type),	POINTER	::	matrix_p	...
TYPE(dbcsr_type),	POINTER	::	matrix_w	...