double_occ_mod Module

Uses

- bit_rep_data
- MPI_wrapper
- UMatCache
- rdm_data_utils
- constants
- util_mod
- SystemData
- rdm_data
- Parallel_neci
- LoggingData
- sort_mod
- FciMCData
- CalcData

Contents

Variables

inst_double_occ all_inst_double_occ sum_double_occ all_sum_double_occ sum_norm_psi_squared spin_up_occ spin_down_occ spin_diff double_occ_vec inst_spin_diff all_inst_spin_diff inst_spatial_doub_occ all_inst_spatial_doub_occ sum_double_occ_vec sum_spin_diff

Functions

count_double_orbs get_double_occupancy

Subroutines

init_spin_measurements deallocate_spin_measurements measure_double_occ_and_spin_diff finalize_double_occ_and_spin_diff rezero_double_occ_stats rezero_spin_diff write_spin_diff_stats init_spin_diff_output init_spat_doub_occ_stats write_spat_doub_occ_stats write_double_occ_stats init_double_occ_output calc_double_occ_from_rdm

Variables

Type	Visibility	Attributes		Name		Initial
real(kind=dp),	public		::	inst_double_occ	=	0.0_dp
real(kind=dp),	public		::	all_inst_double_occ	=	0.0_dp
real(kind=dp),	public		::	sum_double_occ	=	0.0_dp
real(kind=dp),	public		::	all_sum_double_occ	=	0.0_dp
real(kind=dp),	public		::	sum_norm_psi_squared	=	0.0_dp
real(kind=dp),	public,	allocatable	::	spin_up_occ(:)
real(kind=dp),	public,	allocatable	::	spin_down_occ(:)
real(kind=dp),	public,	allocatable	::	spin_diff(:)
real(kind=dp),	public,	allocatable	::	double_occ_vec(:)
real(kind=dp),	public,	allocatable	::	inst_spin_diff(:)
real(kind=dp),	public,	allocatable	::	all_inst_spin_diff(:)
real(kind=dp),	public,	allocatable	::	inst_spatial_doub_occ(:)
real(kind=dp),	public,	allocatable	::	all_inst_spatial_doub_occ(:)
real(kind=dp),	public,	allocatable	::	sum_double_occ_vec(:)
real(kind=dp),	public,	allocatable	::	sum_spin_diff(:)

Functions

public function count_double_orbs(ilut) result(n_double_orbs)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:niftot)

Return Value integer

public function get_double_occupancy(ilut, real_sgn) result(double_occ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
real(kind=dp),	intent(in)			::	real_sgn(lenof_sign)

Return Value real(kind=dp)

Subroutines

public subroutine init_spin_measurements()

Arguments

None

public subroutine deallocate_spin_measurements()

Arguments

None

public subroutine measure_double_occ_and_spin_diff(ilut, ni, real_sgn)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:niftot)
integer,	intent(in)			::	ni(nel)
real(kind=dp),	intent(in)			::	real_sgn(lenof_sign)

public subroutine finalize_double_occ_and_spin_diff()

Arguments

None

public subroutine rezero_double_occ_stats()

Arguments

None

public subroutine rezero_spin_diff()

Arguments

None

public subroutine write_spin_diff_stats(initial)

Arguments

Type	Intent	Optional	Attributes		Name
logical,	intent(in),	optional		::	initial

public subroutine init_spin_diff_output(funit)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	funit

public subroutine init_spat_doub_occ_stats(funit)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	funit

public subroutine write_spat_doub_occ_stats(initial)

Arguments

Type	Intent	Optional	Attributes		Name
logical,	intent(in),	optional		::	initial

public subroutine write_double_occ_stats(initial)

Arguments

Type	Intent	Optional	Attributes		Name
logical,	intent(in),	optional		::	initial

public subroutine init_double_occ_output(funit)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	funit

public subroutine calc_double_occ_from_rdm(rdm, rdm_trace, inst_occ)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_list_t),	intent(inout)			::	rdm
real(kind=dp),	intent(in)			::	rdm_trace(rdm%sign_length)
real(kind=dp),	intent(out),	optional		::	inst_occ