Some non-critical changes before 4.3. These changes are non-final. Please

consult S.Baroni or R.Gebauer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7544 c92efa57-630b-4861-b058-cf58834340f0

TDDFPT/Doc/turbo_lanczos_input.txt

@@ -0,0 +1,71 @@
+Please see Examples directory for the format of the input file
+
+lr_input
+	prefix		’pwscf’
+		Sets the prefix for generated and read files. The files 
+		generated by the ground state pw.x run should have this 
+		same prefix.
+	outdir		’./’
+		The directory that contains the run critical files, which 
+		include the files generated by ground state pw.x run.
+	wfcdir		unset
+		The directory where the scratch files will be written and read.
+		 Restart related files are always written to outdir.
+	restart		.false.
+		When set to .true., turbo lanczos.x will attempt to restart 
+		from a previous interrupted calculation. (see restart_step 
+		variable).
+	restart_step	itermax
+		The code writes restart files every restart step iterations. 
+		Restart files are automatically written at the end of itermax
+		Lanczos steps.
+	lr verbosity	1
+		This integer variable controls the amount of information written
+		 in standard output.
+lr_control
+	itermax		500
+		Number of iterations to be performed.
+	ipol		1
+		An integer variable that determines which element of the 
+		dynamical polarizabil- ity will be computed: 1 → αxx(ω), 
+		2 → αyy(ω), and 3 → αzz(ω). When set to 4, three Lanczos chains
+		 are sequentially performed and the full polarizability tensor 
+		and the absorption coefficient are computed.
+	nipol		1 if ipol < 4; 3 if ipol=4
+		Determines the number of zeta coefficients to be calculated for
+		 a given polarization direction.
+	ltammd		.false.
+		When set to .true. the Tamm-Dancoff approximation is used in 
+		constructing the Liouvillian.
+	no_hxc		.false.
+		When set to .true. the change in the internal field (Hartree and
+		 exchange-correlation) is ignored in the calculation, resulting
+		 in an independent electron approximation.
+	charge_response	0
+		When set to 1, the code computes the response of the charge 
+		density and writes it into a file format determined by the 
+		variable plot type. Setting charge response to 1 makes the 
+		presence of the card lr post mandatory.
+lr_post
+	omeg	0.0
+		The response of the charge density is calculated for this 
+		transition energy (in Rydberg units)
+	epsil	0.0
+		The broadening/damping term (in Rydberg units).
+	beta gamma_z_prefix	’pwscf’
+		The prefix of the file where the beta gamma zeta coefficients 
+		from the first calculation can be set manually using this 
+		parameter. The file outdir/beta gamma z prefix.beta gamma z.x 
+		(where x=1-3) must exist.
+	w_T_npol	1
+		Number of polarization directions considered in the previous 
+		calculation. It must be set to 3 if in the previous calculation
+		 ipol=4, it must be set to 1 otherwise.
+	plot type	1
+		An integer variable that determines the format of the file 
+		containing the charge density response. 1: A file containing 
+		the x y z grid coordinates and the corre- sponding value of the
+		 density is produced 2: The density response is written in 
+		Xcrysden format 3: The density response is written in the 
+		gaussian cube format
+

TDDFPT/Doc/turbo_spectrum_input.txt

@@ -0,0 +1,40 @@
+Please see examples for the format of the input file
+lr_input
+	prefix		’pwscf’
+		Prefix of the files generated by the previous turbo_lanczos.x 
+		run.
+	outdir		’./’
+		The directory where the output files produced by the previous
+		 turbo_lanczos.x run are stored.
+	itermax0	500
+		Number of Lanczos coefficients to be read from the file.
+	itermax		500
+		The total number of Lanczos coefficients that will be considered
+		 in the calculation of the polarizability/absorption 
+		coefficient. If itermax >itermax0, the Lanczos coefficients 
+		in between itermax0+1 and itermax will be extrapolated.
+	terminator	’no’
+		Sets the extrapolation scheme. ’osc’= biconstant extrapolation;
+		 ’constant’=constant extrapolation; ’no’=no extrapolation.
+	epsil		0.02
+		The broadening/damping term (in Rydberg units).
+	units		0
+		Unit system used. 0: Rydbergs; 1: Electron volts 
+		2: Nanometers/Electron volts
+	start		0.0
+		The polarizability and the absorption coefficient are computed 
+		starting from this value. In units set by the units variable.
+	end		2.5
+		The polarizability and the absorption coefficient are computed
+		 up to this value. In units set by the units variable.
+	increment	0.001
+		Incremental step used to define the mesh between start and end.
+		 In units set by the units variable.
+	ipol		1
+		An integer variable that determines which element of the 
+		dynamical polarizability will be computed: 
+		1 → αxx(ω), 2 → αyy(ω), and 3 → αzz(ω). When set to 4 
+		the polarizability tensor and oscillator strength function 
+		are computed.
+	verbosity	0
+		This integer variable Controls the output verbosity.

TDDFPT/src/lr_main.f90

@@ -61,9 +61,15 @@ PROGRAM lr_main
   CALL environment_start ( 'TDDFPT' )
   WRITE( stdout, '(/5x,"----------------------------------------")' )
   WRITE( stdout, '(/5x,"This is TDDFPT (Time Dependent Density Functional Perturbation Theory)")' )
-  WRITE( stdout, '(/5x,"Sub Version: BETA 1 ")' )
+  WRITE( stdout, '(/5x,"Sub Version: 0.9 ")' )
   WRITE( stdout, '(/5x,"")' )
   WRITE( stdout, '(/5x,"Please cite this project as:  ")' )
+  WRITE( stdout, '(/5x,"O.B.Malcioglu, R. Gebauer, D. Rocca, S. Baroni,")' )
+  WRITE( stdout, '(/5x,"""turboTDDFT – a code for the simulation of molecular")' )
+  WRITE( stdout, '(/5x,"spectra using the Liouville-Lanczos approach to")' ) 
+  WRITE( stdout, '(/5x,"time-dependent density-functional perturbation theory""")' )
+  WRITE( stdout, '(/5x,"CPC, (in press)")' )
+  
   WRITE( stdout, '(/5x,"----------------------------------------")' )
   !
   CALL start_clock('lr_main')