This module contains routines that deal with I/O to the screen and to files. More...

Functions/Subroutines
subroutine	print_header
	This routine prints the OpenMCTDHB header to the screen.
subroutine	print_runInfo (lambda0, NPar, MOrb, Dims, NDX, NDY, NDZ, xi, xf, yi, yf, zi, zf, tinyStep, printStep, printAllStep, printCorrelationFuncs, AbsTime, maxTime, TolError, restart, Relax, readPotential, propDirection, tag)
	This routine prints info about the current run to the screen and performs a few basic consistency checks.
subroutine	get_doubleAsString (x, doubleString)
	This routine writes a double value in ten digit format, useful for naming files without blanks.
subroutine	get_identifier (MOrb, NPar, tag, identifier)
	This routine creates a character string 'identifier' that is used to identify a given run in all outputfiles.
subroutine	get_cumulativeProbability (Psi, rho_jk, x, cumulativeProbability)
	This routine computes the integral over the density from -infty up to x Int{G1(x',x'),(x,-infty,x)} if Psi is provided.
subroutine	write_probabilityLeft (AbsTime, cumulativeProbability, MOrb, NPar, identifier)
	This routine writes the integral of the probability density from -infty up to zero to a file.
subroutine	get_energy (CVec, BandMat, energy, nConf)
	This routine computes the total energy of the system E = <Psi\|H\|Psi>
subroutine	write_energy (AbsTime, lambda0, NPar, energy, identifier)
	This routine writes the energy <Psi\|H\|Psi> to a file. On the first call a header in the file is created.
subroutine	write_mu_kj (AbsTime, mu_kj, identifier)
	This routine writes the chemical potentials mu_kj to a file. On the first call a header in the file is created.
subroutine	get_defect (nConf, nSuperDiags, BandMat, CVec, energy, defect)
	This routine computes the norm \|\|d\|\| of the defect d in the equation H\|Psi> = E\|Psi> + d. Only the coefficent vector is used. The routine is useful in relaxation computations to check whether an eigenstate is reached. In that case \|\|d\|\|=0 is satisfied.
subroutine	get_meanDensity (Psi, rho_jk, meanDensity)
	This routine computes the mean density of the system Int[rho(x)**2 / N]. It is used to compute the Lieb Liniger parameter for inhomogeneous 1D systems, as defined in Lieb, Seiringer PRL 91, 105401 (2003).
subroutine	write_liebLinigerParameter (AbsTime, lambda0, NPar, meanDensity, identifier)
	This routine writes the generalized Lieb-Liniger parameter to a file. On the first call a header in the file is created.
subroutine	get_naturalOrbitals (MOrb, NDX, NDY, NDZ, rho_jk, Psi, noccs, norbs)
	This routine returns the natural orbitals (norbs) and their occupations (noccs) given the reduced one-body density matrix rho_jk and the corresponding orbitals array Psi.
subroutine	write_PsiToFile (AbsTime, Psi, NDX, NDY, NDZ, MOrb, fileID, identifier)
	This routine writes the orbital array to a file. If fileID == 0, the file <AbsTime>.orbs.dat is written, else if fileID == 1 the file restart.orbs.out is written.
subroutine	write_norbsToFile (AbsTime, norbs, NDX, NDY, NDZ, MOrb, identifier)
	This routine writes the natural orbital array to a file.
subroutine	write_CVecFile (AbsTime, CVec, fileID, identifier)
	This routine writes the coefficent vector CVec to a file. If fileID == 0, the file <AbsTime>.coef.dat is written else if fileID == 1, the file restart.coef.out.
subroutine	read_potentialFromFile (V_ext, NDX, NDY, NDZ)
	This routine reads the external potential V_ext from the file V_ext.inp. Only the potential (fourth column) is read in, nothing else. All other columns are ignored. This allows to read in any potential from an orbital file of a previous run.
subroutine	read_PsiFromFile (Psi, NDX, NDY, NDZ, MOrb)
	This routine reads the array of orbitals Psi from the file restart.orbs.inp. The orbitals are orthonormalized.
subroutine	read_CVecFile (CVec, nConf)
	This routine reads the array of coefficients from the file restart.coef.inp. The vector is normalized in the process.
subroutine	write_noccsToFile (AbsTime, MOrb, noccs, identifier)
	This routine writes the natural orbital occupations noccs to a file. On the first call a header in the file is created.
subroutine	write_firstFragmentationTimes (AbsTime, MOrb, NPar, noccs, lambda0, identifier)
	This routine writes the times at which a certain fragmentation is reached for the first time to a file. On the first call a header in the file is created.

Detailed Description

This module contains routines that deal with I/O to the screen and to files.

Authors:: Kaspar Sakmann (2007)

Since:: (2007)

Todo:: many routines still need variable documentation

Function/Subroutine Documentation

subroutine moduleinputoutput::get_cumulativeProbability	(	COMPLEX16,dimension(ndxndy*ndz,morb),intent(in)	Psi,
		COMPLEX*16,dimension(morb,morb),intent(in)	rho_jk,
		REAL*8,intent(in)	x,
		REAL*8,intent(out)	cumulativeProbability
	)

This routine computes the integral over the density from -infty up to x Int{G1(x',x'),(x,-infty,x)} if Psi is provided.

Authors:: Kaspar Sakmann (2008)

Since:: 2008

Todo:: make all use associatied variables input variables, 2d, 3d

Definition at line 270 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::get_defect	(	INTEGER,intent(in)	nConf,
		INTEGER,intent(in)	nSuperDiags,
		COMPLEX*16,dimension(nsuperdiags+1,nconf),intent(in)	BandMat,
		COMPLEX*16,dimension(nconf),intent(in)	CVec,
		REAL*8,intent(in)	energy,
		REAL*8,intent(out)	defect
	)

This routine computes the norm ||d|| of the defect d in the equation H|Psi> = E|Psi> + d. Only the coefficent vector is used. The routine is useful in relaxation computations to check whether an eigenstate is reached. In that case ||d||=0 is satisfied.

Authors:: Kaspar Sakmann (2011)

Since:: 2011

Definition at line 487 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::get_doubleAsString	(	real(kind=DBL),intent(in)	x,
		CHARACTER(len=10),intent(out)	doubleString
	)

This routine writes a double value in ten digit format, useful for naming files without blanks.

Authors:: Kaspar Sakmann (2007)

Since:: (2007)

Definition at line 183 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::get_energy	(	COMPLEX*16,dimension(nconf),intent(in)	CVec,
		COMPLEX*16,dimension(nsuperdiags+1,nconf),intent(in)	BandMat,
		REAL*8,intent(out)	energy,
		INTEGER,intent(in)	nConf
	)

This routine computes the total energy of the system E = <Psi|H|Psi>

Authors:: Kaspar Sakmann (2008)

Since:: 2008

Todo:: make nSuperDiags an inputvariable and get rid of the use association

Definition at line 359 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::get_identifier	(	INTEGER,intent(in)	MOrb,
		INTEGER,intent(in)	NPar,
		CHARACTER(len=55),intent(in)	tag,
		CHARACTER(len=255),intent(out)	identifier
	)

This routine creates a character string 'identifier' that is used to identify a given run in all outputfiles.

Authors:: Kaspar Sakmann (2007)

Since:: (2007)

Definition at line 211 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::get_meanDensity	(	COMPLEX16,dimension(ndxndy*ndz,morb),intent(in)	Psi,
		COMPLEX*16,dimension(morb,morb),intent(in)	rho_jk,
		REAL*8,intent(out)	meanDensity
	)

This routine computes the mean density of the system Int[rho(x)**2 / N]. It is used to compute the Lieb Liniger parameter for inhomogeneous 1D systems, as defined in Lieb, Seiringer PRL 91, 105401 (2003).

Authors:: Kaspar Sakmann (2009)

Since:: 2009

Todo:: get rid of the use association, make weight an input parameter, 2d,3d

Definition at line 530 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::get_naturalOrbitals	(	INTEGER,intent(in)	MOrb,
		INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(in)	NDZ,
		COMPLEX*16,dimension(morb,morb),intent(in)	rho_jk,
		COMPLEX16,dimension(ndxndy*ndz,morb),intent(in)	Psi,
		REAL*8,dimension(morb),intent(out)	noccs,
		COMPLEX16,dimension(ndxndy*ndz,morb),intent(out)	norbs
	)

This routine returns the natural orbitals (norbs) and their occupations (noccs) given the reduced one-body density matrix rho_jk and the corresponding orbitals array Psi.

Authors:: Kaspar Sakmann (2008)

Since:: 2008

Definition at line 622 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::print_header ( )

This routine prints the OpenMCTDHB header to the screen.

Author:: Kaspar Sakmann (2010)

Since:: 2010

Definition at line 19 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::print_runInfo	(	REAL*8,intent(in)	lambda0,
		INTEGER,intent(in)	NPar,
		INTEGER,intent(in)	MOrb,
		INTEGER,intent(in)	Dims,
		INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(in)	NDZ,
		REAL*8,intent(in)	xi,
		REAL*8,intent(in)	xf,
		REAL*8,intent(in)	yi,
		REAL*8,intent(in)	yf,
		REAL*8,intent(in)	zi,
		REAL*8,intent(in)	zf,
		REAL*8,intent(in)	tinyStep,
		REAL*8,intent(in)	printStep,
		REAL*8,intent(in)	printAllStep,
		INTEGER,intent(in)	printCorrelationFuncs,
		REAL*8,intent(in)	AbsTime,
		REAL*8,intent(in)	maxTime,
		REAL*8,intent(in)	TolError,
		LOGICAL,intent(in)	restart,
		LOGICAL,intent(in)	Relax,
		LOGICAL,intent(in)	readPotential,
		INTEGER,intent(in)	propDirection,
		CHARACTER(55),intent(in)	tag
	)

This routine prints info about the current run to the screen and performs a few basic consistency checks.

Authors:: Kaspar Sakmann (2007)

Since:: 2007

Definition at line 48 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::read_CVecFile	(	COMPLEX*16,dimension(nconf),intent(out)	CVec,
		INTEGER,intent(in)	nConf
	)

This routine reads the array of coefficients from the file restart.coef.inp. The vector is normalized in the process.

Authors:: Kaspar Sakmann (2008)

Since:: (2008)

Definition at line 990 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::read_potentialFromFile	(	REAL8,dimension(ndxndy*ndz),intent(out)	V_ext,
		INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(in)	NDZ
	)

This routine reads the external potential V_ext from the file V_ext.inp. Only the potential (fourth column) is read in, nothing else. All other columns are ignored. This allows to read in any potential from an orbital file of a previous run.

Authors:: Kaspar Sakmann (2007)

Since:: (2007)

Todo:: : make the name of the file an option in input.nml

Definition at line 829 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::read_PsiFromFile	(	COMPLEX16,dimension(ndxndy*ndz,morb),intent(out)	Psi,
		INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(in)	NDZ,
		INTEGER,intent(in)	MOrb
	)

This routine reads the array of orbitals Psi from the file restart.orbs.inp. The orbitals are orthonormalized.

Authors:: Kaspar Sakmann (2007)

Since:: (2007)

Definition at line 896 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::write_CVecFile	(	REAL*8,intent(in)	AbsTime,
		COMPLEX*16,dimension(nconf),intent(in)	CVec,
		INTEGER,intent(in)	fileID,
		CHARACTER (LEN=255),intent(in)	identifier
	)

This routine writes the coefficent vector CVec to a file. If fileID == 0, the file <AbsTime>.coef.dat is written else if fileID == 1, the file restart.coef.out.

Authors:: Kaspar Sakmann (2008)

Since:: (2008)

Todo:: : get rid of the use association

Definition at line 777 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::write_energy	(	REAL*8,intent(in)	AbsTime,
		REAL*8,intent(in)	lambda0,
		INTEGER,intent(in)	NPar,
		REAL*8,intent(in)	energy,
		CHARACTER(255),intent(in)	identifier
	)

This routine writes the energy <Psi|H|Psi> to a file. On the first call a header in the file is created.

Authors:: Kaspar Sakmann (2008)

Since:: (2008)

Definition at line 391 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::write_firstFragmentationTimes	(	REAL*8,intent(in)	AbsTime,
		INTEGER,intent(in)	MOrb,
		INTEGER,intent(in)	NPar,
		REAL*8,dimension(morb),intent(in)	noccs,
		REAL*8,intent(in)	lambda0,
		CHARACTER (len=255),intent(in)	identifier
	)

This routine writes the times at which a certain fragmentation is reached for the first time to a file. On the first call a header in the file is created.

Authors:: Kaspar Sakmann (2010)

Since:: (2010)

Definition at line 1110 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::write_liebLinigerParameter	(	REAL*8,intent(in)	AbsTime,
		REAL*8,intent(in)	lambda0,
		INTEGER,intent(in)	NPar,
		REAL*8,intent(in)	meanDensity,
		CHARACTER(255),intent(in)	identifier
	)

This routine writes the generalized Lieb-Liniger parameter to a file. On the first call a header in the file is created.

Authors:: Kaspar Sakmann (2008)

Since:: (2008)

Definition at line 575 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::write_mu_kj	(	REAL*8,intent(in)	AbsTime,
		COMPLEX*16,dimension(morb,morb),intent(in)	mu_kj,
		CHARACTER(255),intent(in)	identifier
	)

This routine writes the chemical potentials mu_kj to a file. On the first call a header in the file is created.

Authors:: Kaspar Sakmann (2012)

Since:: (2012)

Definition at line 438 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::write_noccsToFile	(	REAL*8,intent(in)	AbsTime,
		INTEGER,intent(in)	MOrb,
		REAL*8,dimension(morb),intent(in)	noccs,
		CHARACTER(len=255),intent(in)	identifier
	)

This routine writes the natural orbital occupations noccs to a file. On the first call a header in the file is created.

Authors:: Kaspar Sakmann (2007)

Since:: (2007)

Definition at line 1051 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::write_norbsToFile	(	REAL*8,intent(in)	AbsTime,
		COMPLEX16,dimension(ndxndy*ndz,morb),intent(in)	norbs,
		INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(in)	NDZ,
		INTEGER,intent(in)	MOrb,
		CHARACTER(255),intent(in)	identifier
	)

This routine writes the natural orbital array to a file.

Authors:: Kaspar Sakmann (2008)

Since:: (2008)

Todo:: : get rid of the use association

Definition at line 732 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::write_probabilityLeft	(	REAL*8,intent(in)	AbsTime,
		REAL*8,intent(in)	cumulativeProbability,
		INTEGER,intent(in)	MOrb,
		INTEGER,intent(in)	NPar,
		CHARACTER(255),intent(in)	identifier
	)

This routine writes the integral of the probability density from -infty up to zero to a file.

Authors:: Kaspar Sakmann (2008)

Since:: (2008)

Todo:: this routine was written for 1D only. Generalize it.

Definition at line 318 of file moduleinputoutput.F90.

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subroutine moduleinputoutput::write_PsiToFile	(	REAL*8,intent(in)	AbsTime,
		COMPLEX16,dimension(ndxndy*ndz,morb),intent(in)	Psi,
		INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(in)	NDZ,
		INTEGER,intent(in)	MOrb,
		INTEGER,intent(in)	fileID,
		CHARACTER(255),intent(in)	identifier
	)

This routine writes the orbital array to a file. If fileID == 0, the file <AbsTime>.orbs.dat is written, else if fileID == 1 the file restart.orbs.out is written.

Authors:: Kaspar Sakmann (2007)

Since:: (2007)

Definition at line 678 of file moduleinputoutput.F90.

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moduleinputoutput Module Reference

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation