This Module collects auxiliary routines that perform transforms on the one-body and two-body matrix-elements or the coefficients, the orbitals, or Routines that get Filenames. More...

Public Member Functions
subroutine	get_m_0_from_xyz (m_0, xref, yref, zref)

subroutine	get_reduced1bodyelements (VIN, Nconf, Reduced_OneBodyElements, Nparticles)

subroutine	loopy_main_reducedelements (Npar, Morb, Sh_m, Sh_p, CJ, CK, nconf, I_current_term, I_term, RDIM, VIN, Reduced_OneBodyElements)
	Routine to compress the mapping for one-body operators to only the non-zero contributions. More...

recursive subroutine	loopy_core_reducedelements (depth, FromN, ToN, lix, ix, Sh_m, Sh_p, Morb, NPAR, nconf, CJ, CK, I_current_term, I_Term, RDIM, VIN, RIJ)
	Recursive core of the compression of the mapping. More...

subroutine	get_reduced_coefficients (VIN, VRED, PSI, Npar, Nconf, NConf_Red)

subroutine	convolute_singleshot (Shot, SampleIndexes)

subroutine	get_reduced_density (PSI, rho_jk_compact, Density)

subroutine	drawfromdensity (PSI, rho_jk_compact, sample, SampleIndex, Nparticles)

subroutine	get_weightormomentumgrid (mom_x, mom_y, mom_z, w, dilation, mode)

subroutine	assemble_outputfilename (FullName, Time, NParticles, Morbitals, KorX, Suffix)
	This routine puts together output filenames from some system parameters. More...

subroutine	get_full_rij (Rho_JK)
	This routine computes the full one-body matrix elements from the compact upper triangular storage. More...

subroutine	get_full_rijkl (Rho_ijkl)
	This routine computes the full two-body matrix elements from the compact upper triangular storage. More...

subroutine	get_full_wijkl (W_ijkl)
	This routine computes the full two-body matrix elements from the compact upper triangular storage. More...

subroutine	diag_dns (ALLZ1, natural_occupations, natural_vectors)
	This routine computes the eigenvalues and eigenvectors of the reduced one-body density matrix elements. More...

subroutine	getsliceasstring (d, x, doubleString)
	Writes a real number in 4 digit format for naming files. More...

subroutine	get_dilation (dilation, Psi, rho_jk)
	This routine computes the k-space interval which is optimal to represent the orbitals in k-space. More...

subroutine	get_kineticenergyaction_allorbitalsanalysis (temp, pot, time)
	Wrapper routine that evaluates the action of the one-body operators (kinetic energy and angular momentum) for the chosen DVR. More...

subroutine	u_trans (TRAFO, VIN, V_TRANS, PHIIN, PHI_TRANS, NGRID, MODE)
	Compute (unitary) transform of a multiconfigurational wavefunction MODE decides how the transform is done: MODE=1 Just takes the MxM matrix TRAFO and applies it to both coeffs and orbs MODE=2 Constructs the transformation from PHIIN to PHI_TRANS and applies it to the coefficients. More...

subroutine	get_maximum (PSI, rho_jk, maximum)

subroutine	get_trafo (PHIIN, PHI_TRANS, TRAFO, MORB, NGRID)

recursive subroutine	loopy_permanent (More, Depth, Configuration, First, TMP1, TMP2, L, Trans, Coefficients, Coefficients_Out)
	Compute the transformation of a single configuration (permanent). More...

subroutine	u_transform (time, VIN)
	This routine computes a unitary transform of of the coefficients' vector. More...

Detailed Description

This Module collects auxiliary routines that perform transforms on the one-body and two-body matrix-elements or the coefficients, the orbitals, or Routines that get Filenames.

Member Function/Subroutine Documentation

subroutine auxiliary_analysis_routines::assemble_outputfilename	(	character(*)	FullName,
		real*8	Time,
		integer	NParticles,
		integer	Morbitals,
		character(*)	KorX,
		character(*)	Suffix
	)

This routine puts together output filenames from some system parameters.

References auxiliary_routines::getdoubleasstring().

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subroutine auxiliary_analysis_routines::convolute_singleshot	(	real8, dimension(ndvr_xndvr_y*ndvr_z)	Shot,
		integer, dimension(npar)	SampleIndexes
	)

References auxiliary_routines::get_ijk_from_m().

Referenced by analysis_routines_manybody::get_singleshot().

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subroutine auxiliary_analysis_routines::diag_dns	(	complex16, dimension(morb(morb+1)/2)	ALLZ1,
		real*8, dimension(morb)	natural_occupations,
		complex*16, dimension(morb,morb)	natural_vectors
	)

This routine computes the eigenvalues and eigenvectors of the reduced one-body density matrix elements.

References addresses::nadr().

Referenced by analysis_core::apply_analysis().

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subroutine auxiliary_analysis_routines::drawfromdensity	(	complex16, dimension(ndvr_xndvr_y*ndvr_z,morb), intent(in)	PSI,
		complex16, dimension(morb(morb+1)/2), intent(in)	rho_jk_compact,
		real*8, dimension(dim_mctdh), intent(out)	sample,
		integer, intent(out)	SampleIndex,
		integer, intent(in)	Nparticles
	)

References auxiliary_routines::get_ijk_from_m(), and random::gnu_rand().

Referenced by analysis_routines_manybody::get_singleshot().

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subroutine auxiliary_analysis_routines::get_dilation	(	integer, intent(inout)	dilation,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	Psi,
		complex*16, dimension(morb,morb), intent(in)	rho_jk
	)

This routine computes the k-space interval which is optimal to represent the orbitals in k-space.

References get_maximum().

Referenced by analysis_core::apply_analysis().

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subroutine auxiliary_analysis_routines::get_full_rij ( complex*16, dimension(morb,morb) Rho_JK )

This routine computes the full one-body matrix elements from the compact upper triangular storage.

Referenced by analysis_core::apply_analysis(), and analysis_routines_manybody::get_loc_frag().

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subroutine auxiliary_analysis_routines::get_full_rijkl ( complex*16, dimension(morb,morb,morb,morb) Rho_ijkl )

This routine computes the full two-body matrix elements from the compact upper triangular storage.

Referenced by analysis_core::apply_analysis(), analysis_routines_twobody::diag_geminal(), and analysis_routines_manybody::get_loc_frag().

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subroutine auxiliary_analysis_routines::get_full_wijkl ( complex*16, dimension(morb,morb,morb,morb) W_ijkl )

This routine computes the full two-body matrix elements from the compact upper triangular storage.

Referenced by analysis_routines_manybody::write_hamiltonianelementsanalysis().

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subroutine auxiliary_analysis_routines::get_kineticenergyaction_allorbitalsanalysis	(	complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	temp,
		logical, optional	pot,
		real*8, optional	time
	)

Wrapper routine that evaluates the action of the one-body operators (kinetic energy and angular momentum) for the chosen DVR.

References get_1bodypotential(), kineticenergyaction::get_kineticenergyaction(), kineticenergyaction::get_kineticenergyaction_fft(), kineticenergyaction::get_kineticenergyaction_fft_2d(), and kineticenergyaction::get_kineticenergyaction_fft_3d().

Referenced by analysis_routines_onebody::get_totalenergy(), and analysis_routines_manybody::write_hamiltonianelementsanalysis().

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subroutine auxiliary_analysis_routines::get_m_0_from_xyz	(	integer, intent(out)	m_0,
		real*8, intent(in)	xref,
		real*8, intent(in)	yref,
		real*8, intent(in)	zref
	)

References auxiliary_routines::get_ijk_from_m().

Referenced by analysis_routines_manybody::get_anyordercorrelations(), and analysis_routines_twobody::get_structurefactor().

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subroutine auxiliary_analysis_routines::get_maximum	(	complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	PSI,
		complex*16, dimension(morb,morb), intent(in)	rho_jk,
		complex*16, intent(out)	maximum
	)

Referenced by analysis_routines_manybody::get_corr_loc_frag(), analysis_routines_2d::get_corr_slice(), analysis_routines_2d::get_correlationsskewdiagonal2d(), and get_dilation().

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subroutine auxiliary_analysis_routines::get_reduced1bodyelements	(	complex*16, dimension(nconf)	VIN,
		integer	Nconf,
		complex*16, dimension(rdim)	Reduced_OneBodyElements,
		integer	Nparticles
	)

References loopy_main_reducedelements().

Referenced by analysis_routines_manybody::get_anyordercorrelations(), and analysis_routines_manybody::get_singleshot().

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subroutine auxiliary_analysis_routines::get_reduced_coefficients	(	complex*16, dimension(nconf), intent(in)	VIN,
		complex*16, dimension(nconf_red), intent(out)	VRED,
		complex*16, dimension(morb), intent(in)	PSI,
		integer, intent(in)	Npar,
		integer, intent(in)	Nconf,
		integer, intent(in)	NConf_Red
	)

References addresses::get_configurationfromindex(), and addresses::get_indexfromconfiguration().

Referenced by analysis_routines_manybody::get_anyordercorrelations(), and analysis_routines_manybody::get_singleshot().

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subroutine auxiliary_analysis_routines::get_reduced_density	(	complex16, dimension(ndvr_xndvr_y*ndvr_z,morb), intent(in)	PSI,
		complex*16, dimension(rdim), intent(in)	rho_jk_compact,
		real8, dimension(ndvr_xndvr_y*ndvr_z), intent(out)	Density
	)

Referenced by analysis_routines_manybody::get_anyordercorrelations().

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subroutine auxiliary_analysis_routines::get_trafo	(	complex*16, dimension(ngrid,morb)	PHIIN,
		complex*16, dimension(ngrid,morb)	PHI_TRANS,
		complex*16, dimension(morb,morb)	TRAFO,
		integer	MORB,
		integer	NGRID
	)

Parameters

phiin Compute the transformation matrix of PHIIN to PHITRANS

Referenced by u_trans().

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subroutine auxiliary_analysis_routines::get_weightormomentumgrid	(	real*8, dimension(ndvr_x)	mom_x,
		real*8, dimension(ndvr_y)	mom_y,
		real*8, dimension(ndvr_z)	mom_z,
		real*8	w,
		integer	dilation,
		integer	mode
	)

References auxiliary_routines::get_mom().

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subroutine auxiliary_analysis_routines::getsliceasstring	(	integer	d,
		real(kind=dbl)	x,
		character(len=7)	doubleString
	)

Writes a real number in 4 digit format for naming files.

Referenced by analysis_routines_2d::get_corr_slice().

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recursive subroutine auxiliary_analysis_routines::loopy_core_reducedelements	(	integer, intent(inout)	depth,
		integer	FromN,
		integer	ToN,
		integer, dimension(depth), intent(inout)	lix,
		integer	ix,
		integer, dimension(morb+1)	Sh_m,
		integer, dimension(morb+1)	Sh_p,
		integer	Morb,
		integer	NPAR,
		integer	nconf,
		integer	CJ,
		integer	CK,
		integer	I_current_term,
		integer	I_Term,
		integer	RDIM,
		complex*16, dimension(nconf)	VIN,
		complex*16, dimension(rdim)	RIJ
	)

Recursive core of the compression of the mapping.

Referenced by loopy_main_reducedelements().

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subroutine auxiliary_analysis_routines::loopy_main_reducedelements	(	integer	Npar,
		integer	Morb,
		integer, dimension(morb+1)	Sh_m,
		integer, dimension(morb+1)	Sh_p,
		integer	CJ,
		integer	CK,
		integer	nconf,
		integer	I_current_term,
		integer	I_term,
		integer	RDIM,
		complex*16, dimension(nconf)	VIN,
		complex*16, dimension(rdim)	Reduced_OneBodyElements
	)

Routine to compress the mapping for one-body operators to only the non-zero contributions.

References loopy_core_reducedelements().

Referenced by get_reduced1bodyelements().

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recursive subroutine auxiliary_analysis_routines::loopy_permanent	(	logical, dimension(morb), intent(inout)	More,
		integer	Depth,
		integer, dimension(morb), intent(inout)	Configuration,
		logical, dimension(morb), intent(inout)	First,
		integer, dimension(morb), intent(inout)	TMP1,
		integer, dimension(morb), intent(inout)	TMP2,
		integer, dimension(morb,morb), intent(inout)	L,
		complex*16, dimension(morb,morb)	Trans,
		complex*16, dimension(nconf)	Coefficients,
		complex*16, dimension(nconf), intent(inout)	Coefficients_Out
	)

Compute the transformation of a single configuration (permanent).

References combinatorial_algorithms::comp_next(), function_library::dlgama(), and addresses::get_indexfromconfiguration().

Referenced by u_transform().

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subroutine auxiliary_analysis_routines::u_trans	(	complex*16, dimension(morb,morb)	TRAFO,
		complex*16, dimension(nconf)	VIN,
		complex*16, dimension(nconf)	V_TRANS,
		complex*16, dimension(ngrid,morb)	PHIIN,
		complex*16, dimension(ngrid,morb)	PHI_TRANS,
		integer	NGRID,
		integer	MODE
	)

Compute (unitary) transform of a multiconfigurational wavefunction MODE decides how the transform is done: MODE=1 Just takes the MxM matrix TRAFO and applies it to both coeffs and orbs MODE=2 Constructs the transformation from PHIIN to PHI_TRANS and applies it to the coefficients.

References combinatorial_algorithms::comp_next(), function_library::factorial(), addresses::get_configurationfromindex(), addresses::get_indexfromconfiguration(), and get_trafo().

Referenced by analysis_routines_manybody::get_autocorr(), and analysis_routines_manybody::get_loc_frag().

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subroutine auxiliary_analysis_routines::u_transform	(	real*8	time,
		complex*16, dimension(nconf)	VIN
	)

This routine computes a unitary transform of of the coefficients' vector.

References function_library::dlgama(), addresses::get_configurationfromindex(), and loopy_permanent().

Referenced by analysis_core::apply_analysis().

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

Module_Auxiliary_Analysis_Routines.f90

Public Member Functions

Detailed Description

Member Function/Subroutine Documentation