Routines handling the input and output of data of the main MCTDHB program are collected in this module. More...

Public Member Functions
subroutine	read_oct_parameters (K)

subroutine	write_oct_parameters (Iteration, WriteControls, Func_OCT_Value)

subroutine	write_anyons (time, Syndrome, L)

subroutine	write_coefficients_bdav (time, VIN)
	Writes the coefficients to an ASCII file with the name 'time'coef.dat. More...

subroutine	write_coefficients (time, VIN)
	Writes the coefficients to an ASCII file with the name 'time'coef.dat. More...

subroutine	write_bh (time, Full_Rho1_Elements, BH_Offset)
	This subroutine writes the output in the case of Bose-Hubbard computations. More...

subroutine	write_nlevelorbitals (time, PSI, FT, Dilation)
	Write the NlevelOrbitals and density to the file 'time'orbs.dat. More...

subroutine	write_orbitals (time, PSI, FT, Dilation)
	Write the Orbitals and density to the file 'time'orbs.dat or 'time'ftorbs.datz. More...

subroutine	write_testing (morb, energy, Nocc, time, Npart, exec_tm, NDVR_X, NDVR_Y, NDVR_Z, dimmctdh, nprocs, nthreads, DVRX, DVRY, DVRZ)
	This routine writes the output for the checks in the test suite. More...

subroutine	open_binary ()
	Open binary coefficients and orbitals in 'CIc_bin' and 'PSI_bin'. More...

subroutine	close_binary ()

subroutine	write_header (unitnum)
	Write the header data to binary files. More...

subroutine	read_header (unitnum, rtype)
	Read the header of the binary files. More...

subroutine	write_nlevelorbitals_binary (time, iter, PSI)
	Write the Multilevel Orbitals to binary file. More...

subroutine	write_orbitals_binary (time, iter, PSI)
	Write the Orbitals to binary file. More...

subroutine	write_coefficients_block_binary (time, iter, VIN)

subroutine	write_coefficients_binary (time, iter, VIN)

subroutine	read_bin_string (unitnum, time, iter, enrg, state)

subroutine	analyse_binary (unitnum, required_time)
	Routine assesses whether the reading operation is possible. It's called after the header was read. More...

subroutine	read_binary_nlevel (unitnum, required_time, VIN, PSI)
	Read Coefficients and Multilevel Orbitals from binary file specified with unitnum. Is called after the header was read. More...

subroutine	read_binary_block (unitnum, required_time, VIN, PSI)
	Read Coefficients and Orbitals from binary file specified with unitnum for restarting a block diagonalization. Is called after the header was read. More...

subroutine	read_binary (unitnum, required_time, VIN, PSI, Block)
	Read Coefficients and Orbitals from binary file specified with unitnum. If the optional argument Block is true then a specific state from a previous block relaxation is read. Is called after the header was read. More...

subroutine	binary_guess
	Read the wavefunction from the binary files if GUESS=BINR was set. More...

subroutine	guess_read_orb (PSI)
	Read Orbitals from an ASCII file. More...

subroutine	guess_read_ci (VIN)
	Read Coefficients from an ASCII file. More...

subroutine	read_input
	Read the input file MCTDHX.inp . More...

Detailed Description

Routines handling the input and output of data of the main MCTDHB program are collected in this module.

Member Function/Subroutine Documentation

subroutine input_output::analyse_binary	(	integer	unitnum,
		real*8	required_time
	)

Routine assesses whether the reading operation is possible. It's called after the header was read.

References read_bin_string().

Referenced by analysis_core::analysis_read_binaries(), and binary_guess().

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subroutine input_output::binary_guess ( )

Read the wavefunction from the binary files if GUESS=BINR was set.

References analyse_binary(), close_binary(), open_binary(), read_header(), and read_input().

Referenced by mctdhx::mctdhx_routine(), and program_mctdhx_main().

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subroutine input_output::close_binary ( )

Close binary coefficients and orbitals in 'CIc_bin' and 'PSI_bin'.

Referenced by analysis_core::analysis_read_binaries(), analysis_core::apply_analysis(), binary_guess(), master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::guess_read_ci ( complex*16, dimension(nconf) VIN )

Read Coefficients from an ASCII file.

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

Referenced by get_initial_coefficients(), and get_initial_coefficients_bdav().

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subroutine input_output::guess_read_orb ( complex*16, dimension(ndvr_x*ndvr_y*ndvr_z,morb) PSI )

Read Orbitals from an ASCII file.

References function_library::schmidtortho().

Referenced by get_initial_orbitals().

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subroutine input_output::open_binary ( )

Open binary coefficients and orbitals in 'CIc_bin' and 'PSI_bin'.

Referenced by analysis_core::analysis_read_binaries(), analysis_core::apply_analysis(), binary_guess(), master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::read_bin_string	(	integer	unitnum,
		real*8	time,
		integer	iter,
		real*8	enrg,
		integer	state
	)

Referenced by analyse_binary().

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subroutine input_output::read_binary	(	integer	unitnum,
		real*8	required_time,
		complex*16, dimension(nconf)	VIN,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	PSI,
		logical, optional	Block
	)

Read Coefficients and Orbitals from binary file specified with unitnum. If the optional argument Block is true then a specific state from a previous block relaxation is read. Is called after the header was read.

Referenced by analysis_core::apply_analysis(), master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::read_binary_block	(	integer	unitnum,
		real*8	required_time,
		complex16, dimension(nconfblocksize)	VIN,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	PSI
	)

Read Coefficients and Orbitals from binary file specified with unitnum for restarting a block diagonalization. Is called after the header was read.

Referenced by master_slave_parallelization::master_mctdhbf().

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subroutine input_output::read_binary_nlevel	(	integer	unitnum,
		real*8	required_time,
		complex*16, dimension(nconf)	VIN,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb,nlevel)	PSI
	)

Read Coefficients and Multilevel Orbitals from binary file specified with unitnum. Is called after the header was read.

Referenced by analysis_core::apply_analysis(), master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::read_header	(	integer	unitnum,
		character*4	rtype
	)

Read the header of the binary files.

Referenced by analysis_core::analysis_read_binaries(), analysis_core::apply_analysis(), binary_guess(), master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::read_input ( )

Read the input file MCTDHX.inp .

Setting defaults on input variables. Setting defaults on input variables. Setting defaults on input variables.

Catches for erroneous input.

Referenced by binary_guess(), and program_mctdhx_main().

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subroutine input_output::read_oct_parameters ( integer K )

Referenced by program_mctdhx_main().

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subroutine input_output::write_anyons	(	real*8	time,
		real8, dimension(l(l-1))	Syndrome,
		integer	L
	)

References auxiliary_routines::get_ijk_from_m().

Referenced by get_1bodypotential().

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subroutine input_output::write_bh	(	real*8, intent(in)	time,
		complex*16, dimension(morb,morb), intent(in)	Full_Rho1_Elements,
		complex*16, dimension(morb), intent(in)	BH_Offset
	)

This subroutine writes the output in the case of Bose-Hubbard computations.

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

Referenced by master_slave_parallelization::master_fci().

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subroutine input_output::write_coefficients	(	real*8	time,
		complex*16, dimension(nconf)	VIN
	)

Writes the coefficients to an ASCII file with the name 'time'coef.dat.

References addresses::get_configurationfromindex().

Referenced by analysis_core::apply_analysis(), master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::write_coefficients_bdav	(	real*8	time,
		complex16, dimension(nconfblocksize)	VIN
	)

Writes the coefficients to an ASCII file with the name 'time'coef.dat.

References addresses::get_configurationfromindex(), and auxiliary_routines::inttostr().

Referenced by master_slave_parallelization::master_mctdhbf().

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subroutine input_output::write_coefficients_binary	(	real*8	time,
		integer	iter,
		complex*16, dimension(nconf)	VIN
	)

Parameters

time	Writes the CI coefficients to binary file

Referenced by master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::write_coefficients_block_binary	(	real*8	time,
		integer	iter,
		complex16, dimension(nconfblocksize)	VIN
	)

Parameters

time	Writes the CI coefficients for Block Davidson computations to binary file

Referenced by master_slave_parallelization::master_mctdhbf().

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subroutine input_output::write_header ( integer unitnum )

Write the header data to binary files.

Referenced by master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::write_nlevelorbitals	(	real*8	time,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb,nlevel)	PSI,
		logical, optional	FT,
		integer, optional	Dilation
	)

Write the NlevelOrbitals and density to the file 'time'orbs.dat.

References auxiliary_routines::get_mom().

Referenced by analysis_core::apply_analysis(), master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::write_nlevelorbitals_binary	(	real*8	time,
		integer	iter,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb,nlevel)	PSI
	)

Write the Multilevel Orbitals to binary file.

Referenced by master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::write_oct_parameters	(	integer	Iteration,
		logical	WriteControls,
		real*8, optional	Func_OCT_Value
	)

References auxiliary_routines::inttostr().

Referenced by nr::brent::dbrent::dfpmin::mnbrak::func_oct(), and program_mctdhx_main().

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subroutine input_output::write_orbitals	(	real*8	time,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	PSI,
		logical, optional	FT,
		integer, optional	Dilation
	)

Write the Orbitals and density to the file 'time'orbs.dat or 'time'ftorbs.datz.

References auxiliary_routines::get_mom().

Referenced by analysis_core::apply_analysis(), master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::write_orbitals_binary	(	real*8	time,
		integer	iter,
		complex16, dimension(ndvr_xndvr_y*ndvr_z,morb)	PSI
	)

Write the Orbitals to binary file.

Referenced by master_slave_parallelization::master_fci(), and master_slave_parallelization::master_mctdhbf().

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subroutine input_output::write_testing	(	integer	morb,
		real*8	energy,
		real*8, dimension(morb)	Nocc,
		real*8	time,
		integer	Npart,
		real*8	exec_tm,
		integer	NDVR_X,
		integer	NDVR_Y,
		integer	NDVR_Z,
		integer	dimmctdh,
		integer	nprocs,
		integer	nthreads,
		integer	DVRX,
		integer	DVRY,
		integer	DVRZ
	)

This routine writes the output for the checks in the test suite.

Referenced by master_slave_parallelization::master_mctdhbf().

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

Module_Input_Output.f90

Public Member Functions

Detailed Description

Member Function/Subroutine Documentation