This module collects analysis routines for multiconfigurational wavefunctions that have a many-body character. More...

Public Member Functions
subroutine	get_anyordercorrelations (VIN0, PSI, Time, Mode, c_ref_x, c_ref_y, c_ref_z, order, oned, twod, dilation)

subroutine	get_singleshot (VIN0, PSI, Time, Mode, CentreOfMass, ShotVariance)
	This routine computes single shots, i.e., random deviates from the N-body density matrix using the approach published in doi:10.1038/nphys3631 . Mode=1 means real-space, Mode=2 means momentum space. More...

subroutine	write_hamiltonianelementsanalysis (PSI, Time, GetA)

subroutine	write_matrixelements (Rho1, Rho2, time, HamiltonianElements)

subroutine	get_entropy (VIN, FT_PSI, PSI, rho_jk, TIME, NatOccs, NBody_C_Entropy)
	Compute various types of entropies. The density related entropies, S_a= r(a) ln r(a) da ; where a = x,k, the occupations-related entropy S_n= sum_i n_i ln n_i and the coefficients-entropy S_c S_c= sum_{n} \|C_{n}\|^2 ln \|C_{n}\|^2 are computed and output. More...

subroutine	get_loc_frag (PSI, VIN, TIME)
	Compute the local fragmentation of a wavefunction with respect to border. More...

subroutine	get_autocorr (PSI0, PSI1, VIN, VIN0, time)

subroutine	get_corr_loc_frag (time, NOGRIDPOINTS, PSI, rho_jk, rho_ijkl)
	computes the local correlation functions from a truncated wavefunction More...

Detailed Description

This module collects analysis routines for multiconfigurational wavefunctions that have a many-body character.

Member Function/Subroutine Documentation

subroutine analysis_routines_manybody::get_anyordercorrelations	(	complex*16, dimension(nconf), intent(in)	VIN0,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb), intent(in)	PSI,
		real*8, intent(in)	Time,
		integer, intent(in)	Mode,
		real*8, intent(in)	c_ref_x,
		real*8, intent(in)	c_ref_y,
		real*8, intent(in)	c_ref_z,
		integer, intent(in)	order,
		logical, intent(in)	oned,
		logical, intent(in)	twod,
		integer, intent(in)	dilation
	)

References auxiliary_analysis_routines::assemble_outputfilename(), function_library::binomialcoefficient(), auxiliary_routines::get_ijk_from_m(), auxiliary_analysis_routines::get_m_0_from_xyz(), auxiliary_analysis_routines::get_reduced1bodyelements(), auxiliary_analysis_routines::get_reduced_coefficients(), auxiliary_analysis_routines::get_reduced_density(), and auxiliary_analysis_routines::get_weightormomentumgrid().

Referenced by analysis_core::apply_analysis().

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subroutine analysis_routines_manybody::get_autocorr	(	complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	PSI0,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	PSI1,
		complex*16, dimension(nconf)	VIN,
		complex*16, dimension(nconf)	VIN0,
		real*8	time
	)

References auxiliary_analysis_routines::u_trans().

Referenced by analysis_core::apply_analysis().

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subroutine analysis_routines_manybody::get_corr_loc_frag	(	real*8	time,
		integer	NOGRIDPOINTS,
		complex*16, dimension(nogridpoints,morb)	PSI,
		complex*16, dimension(morb,morb), intent(in)	rho_jk,
		complex*16, dimension(morb,morb,morb,morb), intent(in)	rho_ijkl
	)

computes the local correlation functions from a truncated wavefunction

References auxiliary_routines::get_ijk_from_m(), auxiliary_analysis_routines::get_maximum(), and auxiliary_routines::getdoubleasstring().

Referenced by get_loc_frag().

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subroutine analysis_routines_manybody::get_entropy	(	complex*16, dimension(nconf)	VIN,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	FT_PSI,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	PSI,
		complex*16, dimension(morb,morb)	rho_jk,
		real*8	TIME,
		real*8, dimension(morb)	NatOccs,
		logical, optional	NBody_C_Entropy
	)

Compute various types of entropies. The density related entropies, S_a= r(a) ln r(a) da ; where a = x,k, the occupations-related entropy S_n= sum_i n_i ln n_i and the coefficients-entropy S_c S_c= sum_{n} |C_{n}|^2 ln |C_{n}|^2 are computed and output.

Compute the density and momentum density

(K-)Density related form of the entropy.

Many-Body entropy related to the coefficients.

Many-Body entropy related to the natural occupations.

Write different entropies to a file.

References auxiliary_analysis_routines::get_weightormomentumgrid().

Referenced by analysis_core::apply_analysis().

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subroutine analysis_routines_manybody::get_loc_frag	(	complex*16, dimension(ndvr_x,morb)	PSI,
		complex*16, dimension(nconf)	VIN,
		real*8, intent(in)	TIME
	)

Compute the local fragmentation of a wavefunction with respect to border.

References get_corr_loc_frag(), auxiliary_analysis_routines::get_full_rij(), auxiliary_analysis_routines::get_full_rijkl(), function_library::schmidtortho(), and auxiliary_analysis_routines::u_trans().

Referenced by analysis_core::apply_analysis().

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subroutine analysis_routines_manybody::get_singleshot	(	complex*16, dimension(nconf), intent(in)	VIN0,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb), intent(in)	PSI,
		real*8	Time,
		integer	Mode,
		logical, optional	CentreOfMass,
		logical, optional	ShotVariance
	)

This routine computes single shots, i.e., random deviates from the N-body density matrix using the approach published in doi:10.1038/nphys3631 . Mode=1 means real-space, Mode=2 means momentum space.

References auxiliary_analysis_routines::assemble_outputfilename(), function_library::binomialcoefficient(), auxiliary_analysis_routines::convolute_singleshot(), auxiliary_analysis_routines::drawfromdensity(), auxiliary_routines::get_ijk_from_m(), auxiliary_analysis_routines::get_reduced1bodyelements(), auxiliary_analysis_routines::get_reduced_coefficients(), and auxiliary_analysis_routines::get_weightormomentumgrid().

Referenced by analysis_core::apply_analysis().

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subroutine analysis_routines_manybody::write_hamiltonianelementsanalysis	(	complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	PSI,
		real*8	Time,
		logical, optional	GetA
	)

References auxiliary_analysis_routines::get_full_wijkl(), auxiliary_analysis_routines::get_kineticenergyaction_allorbitalsanalysis(), localinteractionpotential::get_local_interactionpotentials(), auxiliary_routines::getdoubleasstring(), addresses::nadr(), and write_matrixelements().

Referenced by analysis_core::apply_analysis().

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subroutine analysis_routines_manybody::write_matrixelements	(	complex*16, dimension(morb,morb)	Rho1,
		complex*16, dimension(morb,morb,morb,morb)	Rho2,
		real*8	time,
		logical, optional	HamiltonianElements
	)

References auxiliary_routines::getdoubleasstring().

Referenced by analysis_core::apply_analysis(), and write_hamiltonianelementsanalysis().

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

Module_Analysis_Routines_ManyBody.f90

Public Member Functions

Detailed Description

Member Function/Subroutine Documentation