moduleinputoutput.F90 File Reference

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Modules
module	moduleinputoutput
	This module contains routines that deal with I/O to the screen and to files.
Functions/Subroutines
subroutine	moduleinputoutput::print_header
	This routine prints the OpenMCTDHB header to the screen.
subroutine	moduleinputoutput::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	moduleinputoutput::get_doubleAsString (x, doubleString)
	This routine writes a double value in ten digit format, useful for naming files without blanks.
subroutine	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::get_energy (CVec, BandMat, energy, nConf)
	This routine computes the total energy of the system E = <Psi|H|Psi>
subroutine	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::write_norbsToFile (AbsTime, norbs, NDX, NDY, NDZ, MOrb, identifier)
	This routine writes the natural orbital array to a file.
subroutine	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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	moduleinputoutput::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.