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README
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The installation instructions are given at the end of this file.
The entire package ppp.tar.gz, in addition to this file (README), also
contains the following set of files:
I) Program files:
Total of 44 Fortran-90 Files
ppp.f90
bands.f90
benperp.f90
benzen.f90
bond.f90
c60_gen.f90
ci_drv.f90
delatm.f90
delo_nlo.f90
density.f90
density_uhf.f90
dipcal.f90
dipint.f90
dipmat.f90
dipout.f90
ecp.f90
fockmat.f90
fockmat_uhf.f90
fourind.f90
foutra_tb.f90
ham_sci.f90
matel.f90
nlo.f90
optics.f90
orbden.f90
printr.f90
r_atom.f90
read_ei.f90
r_site.f90
scf_rhf.f90
scf_uhf.f90
sci.f90
spctrm_1ex.f90
spctrm_a.f90
stline.f90
symsite.f90
tij_gen.f90
tij_readb.f90
tij_read.f90
twoind.f90
vij_cal.f90
write_1.f90
write_2.f90
writorb.f90
II) Choice of compiler:
We have developed this program using the noncommercial version of
the Intel Fortran compiler on the Linux operating system. Additionally,
we have tested it using the gnu gfortran compiler. We expect it to work
with any Fortran 90 compiler. We are providing Makefiles both for Intel
and gfortran compilers. We have not tested this program on the Windows
operating system, but, we do not anticipate any problems.
III) Libraries:
For the present program to work, it needs to link to LAPACK/BLAS libraries,
compiled with the same compiler which compiles this program. The location of
this library is specified by the variable LAPACK in the Makefile. For example,
with the Intel complier, we used the freely available ACML library of AMD,
Inc. In case some other implementation
of the library is used, the LAPACK variable in the Makefile should point to
its location. Source files of LAPACK/BLAS library can be downloaded from
NETLIB (http://www.netlib.org), and then can be compiled using the
compiler used for compiling our program.
IV) Makefiles
Makefile --- Makefile for PC based systems running linux and using
Intel Fortran Compiler
Makefile_gfort -- Makefile for gfortran compiler
V) Input preparation guide:
Please read the file 'manual.pdf' (or 'manual.ps')
to understand how the input file is prepared for the program.
VI) Input output files for example runs:
The subdirectory 'Examples' contains two subdirectories: (a) rhf and (b)
uhf. These sub-directories in turn contain example input and
output files, corresponding to the restricted Hartree Fock and unrestricted
Hartree Fock calculations discussed in the
paper. All the input files have extension .dat while the output ones have .out .
Additionally some files with extension .xsf are there, which can be used to
visualize the system using the program XCrySDen. Moreover, there are few more
files which are specialized outputs, described in the list below.
(A)rhf(subdirectory):
This subdirectory contains the following input files, and the corresponding
output files (with the extension .out). For example,
ppp8.dat --- Input file for total energy calculations of poly-para-phenylene with
eight repeat units.
ppp8.out --- Output file for total energy calculations of poly-para-phenylene with
eight repeat units.
The convention we have adopted for naming the input files is system name, size of
the system, followed by the type of calculations. However, HF calculations and
the standard parameters are taken as the genernal one and therefore, they are not
specified in the filename, but in case of other type of calculations such as SCI
or Hueckel model or calculations using screened (scr) parameters or something else,
type of calculations is usually mentioned in the filename.
For example,
(i) acene2_ciprep_orbden.dat => input file for oligoacene with two rings meant for
performing just HF calculation, orbital density
analysis, and generating output data for the subsequent
correlated calculations.
(ii) tpa10_efield.dat => input file for a polyene with ten double bonds, HF
calculations were done in the presence of an external
electric field.
(iii) ppp8.dat => input file for HF calculations for oligo-PPP with eight repeat
units.
(iv) ppv8_scr.dat => input file for HF calculations using the screened
parameters for oligo-PPV with eight repeat units.
The input files in this subdirectory are
acene2_ciprep_orbden.dat -- HF calculations + orbital density analysis + generation
of output data for the subsequent correlated calculations
tpa10.dat -- HF calculations
tpa10_efield.dat -- Calculations in the presence of electric field
tpa10_sci.dat -- Single CI calculations to be performed
tpa10_nlo.dat -- HF calculations + generation of output data for the subsequent
nonlinear optical properties calculations
tpa10_ciprep.dat -- HF calculations + generation of output data for the
subsequent correlated calculations
tpa11.dat -- HF calculations
ppv8.dat -- HF calculations using the standard parameters
ppv8_scr.dat -- HF calculations using the screened parameters
ppp8.dat -- HF calculations
ppp_band.dat -- Band structure calculations using the Hueckel model
ppp8_hueckel_linear_absorption.dat -- Linear optical absorption spectrum at the
tight binding level
ppp8_hf_linear_absorption.dat -- Linear optical absorption spectrum at the
HF level
ppp8_sci_linear_absorption.dat -- Linear optical absorption spectrum at the
SCI level
ppp8_sci_linear_absorption_ef0.001.dat -- Linear optical absorption spectrum at the
SCI level in the presence of electric
field
ppp8_sci_scr_linear_absorption.dat -- Linear optical absorption spectrum at the
SCI level using the screened parameters
Apart from the above mentioned input and their correponding output files,
following additional specialized files are also there in the directory:
spec001_ppp8_hueckel_linear_absorption.dat -- linear optical absorption spectrum for PPP-8 using Hueckel model
spec001_ppp8_hf_linear_absorption.dat -- linear optical absorption spectrum for PPP-8 at HF level, using P-P-P model
spec001_ppp8_sci_linear_absorption.dat -- linear optical absorption spectrum for PPP-8 at SCI level, using P-P-P model
spec001_ppp8_sci_linear_absorption_ef0.001.dat -- linear optical absorption spectrum computed in the presence of an external
electric field of 0.001 V/Angstrom for PPP-8 at SCI level, using P-P-P model
spec001_ppp8_sci_scr_linear_absorption.dat -- linear optical absorption spectrum computed using screened parameters in the P-P-P
model Hamiltonian, for PPP-8, at SCI level
ppp_band_structure.plt -- band structure plot for PPP
acene2_strc.xsf -- XCrySDen input file for the structure of acene2
ppp8_strc.xsf -- XCrySDen input file for the structure of PPP-8
ppv8_strc.xsf -- XCrySDen input file for the structure of PPV-8
tpa11_strc.xsf -- XCrySDen input file for the structure of t-PA with 11 repeat units
(B) uhf subdirectory:
This subdirectory contains the following input files, and the corresponding
output files (with the extension .out). Additionally some files with extension .xsf are there, which can be used to
visualize the system using the program XCrySDen. As the name of the subdirectory
indicates, the files inside it use unrestricted Hartree Fock method for the calculations.
This subdirecory contains some sample input and structure (.xsf) files listed bellow.
trigonal_zigzag_benzo3_uhf.dat -- UHF calculations for the system containing odd number of electrons
trigonal_zigzag_benzo3_uhf_efield.dat -- UHF calculations in the presence of an external electric field
trigonal_zigzag_benzo3_uhf_scr.dat -- UHF calculations using screened parameters
trigonal_zigzag_benzo6_uhf.dat -- UHF calcualtions for the system containing even number of electrons
trigonal_zigzag_benzo3_strc.xsf -- structure file for the trigonal zigzag graphene nanodisk with three
benzene rings
trigonal_zigzag_benzo6_strc.xsf -- structure file for the trigonal zigzag graphene nanodisk with six
benzene rings
Installation Instructions:
i) Untar and unzip the archive ppp.tar.gz.
ii) Make sure that your default directory has a subdirectory bin. It should
also be in your path.
iii) Install some version of the LAPACK/BLAS libraries. Either obtain the
noncommercial versions from AMD or INTEL, or download the source code
from www.netlib.org, and compile and install those libraries using the
compiler which you intend to use to compile ppp.x on your system.
iv) Modify the makefiles provided with this program so that it will compile
with the LAPACK/BLAS libraries installed in step (iii).
v) To compile the ppp.x program, enter subdirectory src and then
a) type 'make' if you want to use the intel Fortran compiler
OR
b) type 'make -f Makefile_gfort' if you want to use the GNU gfortran
compiler.
If the compilation is successful, your bin directory will contain
the program ppp.x.
vi) To test the program go to a subdirectory (rhf or uhf) of the
directory Examples
In case you want to test the HF calculation for naphthalene using
the RHF method, issue command
ppp.x < ppv8.dat > x.out
Upon completion of the program, compare the contents of x.out to
the file ppv8.out. They should be very similar to each other.