Search found 74 matches

by lyzhao
14 May 2017, 05:23
Forum: Installing Dalton
Topic: A strange problem about --blas and --lapack in setup script
Replies: 0
Views: 4211

A strange problem about --blas and --lapack in setup script

Dear all, I use the following setup to install dalton 2016.2 by using the GNU gcc version 4.8.2 ./setup build4DFTLAPACK --mpi --blas=/home/lyzgnu/soft/lapack/lapack-3.5.0/librefblas.a --lapack=/home/lyzgnu/soft/lapack/lapack-3.5.0/liblapack.a Everything is fine during the compilation. But at the "li...
by lyzhao
26 Nov 2016, 10:58
Forum: Running Dalton
Topic: Two-photon absorption units
Replies: 6
Views: 9809

Re: Two-photon absorption units

For σ(ω)=8*π^2*α^2*ω^2/Γ*(a0^4*t0)*δ(ω), the unit of σ(ω) is cm4s/photon when the atomic units are used for δ(ω), ω, and Γ and the cgs units for a0 and t0. So, Sigma=8*POWER(3.1415926,2)*0.007297*0.007297*POWER(6.64/27.2/2,2)*130*1.896788/(0.1/27.2)=4.201 as you want. Note that half of E is used bec...
by lyzhao
05 Nov 2016, 00:02
Forum: Running Dalton
Topic: Two-photon absorption units
Replies: 6
Views: 9809

Re: Two-photon absorption units

>>>sigma = 8*pi^3*alpha^2*hbar/e^4 * E^2*D (a.u.)

only means D is in a.u. unit not sigma.

Lan
by lyzhao
14 Jul 2016, 08:36
Forum: Running Dalton
Topic: CCQR2R continued
Replies: 2
Views: 4666

Re: CCQR2R continued

Try to use --int64 to compile you dalton.
see http://daltonprogram.org/forum/viewtopic.php?f=9&t=295
Lan
by lyzhao
02 May 2016, 09:20
Forum: Installing Dalton
Topic: make and make test
Replies: 23
Views: 22109

Re: make and make test

Dear lma,
which version are your python?
maybe you should update the python.

Lan
by lyzhao
24 Mar 2016, 11:28
Forum: Running Dalton
Topic: problem in polarizability calculations
Replies: 8
Views: 9356

Re: problem in polarizability calculations

Dear Xiong,
Why do you use .POLARI and .ALPHA in CC?
Do you want to test CC module?
According to the manual, .POLARI belongs to the directives for evaluation of HF, SOPPA, and MCSCF molecular properties.

Lan
by lyzhao
24 Mar 2016, 03:59
Forum: Running Dalton
Topic: problem in polarizability calculations
Replies: 8
Views: 9356

Re: problem in polarizability calculations

Dear xiong,
To calculate response properties such as polarizability using CC* method, please refer to CC section in manual.

Lan
by lyzhao
09 Mar 2016, 10:30
Forum: Running Dalton
Topic: Excited state dipole moment and transition moment
Replies: 2
Views: 4575

Re: Excited state dipole moment and transition moment

you can find a detailed info in CC section of manual, an example is: **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN **WAVE FUNCTIONS .CC *CC INPUT .CCSD .NSYM 4 *CCEXCI .NCCEXCI !number of excited states 5 5 5 5 *CCLRSD .DIPOLE ! print dipole and oscillator strength. *CCFOP .DIPMOM ! print t...
by lyzhao
26 Feb 2016, 08:49
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 10768

Re: Exit code 2 (bad value during floating point read)

a huge magnitude possibly means you have met a resonance.

Lan
by lyzhao
26 Feb 2016, 08:05
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 10768

Re: Exit code 2 (bad value during floating point read)

Dear kau, If I understand your question correctly, please do the following, then recompile the dalton. in file \DALTON\rsp\rspcr6.F change WRITE (LUPRI,'(A, F20.12 )') 'Contribution from C4FOCK:' to WRITE (LUPRI,'(A, F30.12 )') 'Contribution from C4FOCK:' change WRITE(LUPRI,'(/A, F20.8 )') ' << A; B...
by lyzhao
28 Nov 2015, 08:42
Forum: Running Dalton
Topic: Two photon absorption
Replies: 10
Views: 12141

Re: Two photon absorption

Have you seen the following output before Sigma? The two-photon absorption strength for an average molecular orientation is computed according to formulas given by P.R. Monson and W.M. McClain in J. Chem. Phys. 53:29, 1970 and W.M. McClain in J. Chem. Phys. 55:2789, 1971. The absorption depends on t...
by lyzhao
28 Oct 2015, 10:59
Forum: General discussions
Topic: Check running status or run queue
Replies: 6
Views: 7447

Re: Check running status or run queue

Hi Ankit, I guess you are looking for a PBS script, here is an example, #!/bin/bash #PBS -N dalton1 #PBS -j oe #PBS -V #PBS -l nodes=1:ppn=16 ## Join the standard error and the standard output into 1 file output cd $PBS_O_WORKDIR JOB=job.dal MEM="-mb 8000" SCR="-t ./" NPROC="-N 16" PROG=/home/lyzhao...
by lyzhao
15 Sep 2015, 00:40
Forum: General discussions
Topic: How to generate TPA spectra?
Replies: 3
Views: 5639

Re: How to generate TPA spectra?

As I know, dalton cannot do this.
The expressions for gaussian or lorenzian fitting are simple. You can refer to the source code for fitting OPA, for example, Multiwfn source code.

Lan
by lyzhao
14 Sep 2015, 11:07
Forum: General discussions
Topic: How to generate TPA spectra?
Replies: 3
Views: 5639

Re: How to generate TPA spectra?

Before doing this, please try to know what the TPA spectrum is.
Then you will find that the Dalton has provided all things you want at the end of the output file.
Notes: there are many threads about TPA calculation in this forum.
Bests
Lan
by lyzhao
05 Jul 2015, 03:32
Forum: Running Dalton
Topic: Can Dalton calculation go on without restart?
Replies: 8
Views: 8116

Re: Can Dalton calculation go on without restart?

I don't mean PBS scrpit but dalton script (i.e., dalton) dalton -mb 3000 -N $NPROCS -t /tmp/$PBS_JOBID 1.dal 1.mol rm -rf /tmp/$PBS_JOBID <<<< "/tmp/$PBS_JOBID has been deleted?" if yes, you cannot restart your job. if no, you possiblly restart your job by "dalton -mb 3000 -N $NPROCS -t ./ 1.dal 1.m...
by lyzhao
04 Jul 2015, 08:26
Forum: Running Dalton
Topic: Can Dalton calculation go on without restart?
Replies: 8
Views: 8116

Re: Can Dalton calculation go on without restart?

Before trying the restart, please backup your scracth directory. You can add .RESTART to restart the wavefunction calculation by **WAVE FUNCTIONS .RESTART .DFT B3LYP ... The TPA calculation will be restarted automatically from the converged RSP vector. Notes: If you use the Dalton 2013.2 and later (...
by lyzhao
04 Jul 2015, 04:47
Forum: Running Dalton
Topic: Can Dalton calculation go on without restart?
Replies: 8
Views: 8116

Re: Can Dalton calculation go on without restart?

It depends on your job. So you should upload your input file, otherwise, nobody can help you. As I know, you can restart SCF part and some response calculations by using ".RESTART" option. The converged response vector can be read automatically. More info, please check "RESTART" in manual. Best rega...
by lyzhao
27 Jun 2015, 06:02
Forum: Running Dalton
Topic: Running Dalton
Replies: 1
Views: 2913

Re: Running Dalton

set PATH to your dalton scrpit or run dalton using an absolute path.
then you can run dalton anywhere.
e.g.:
set PATH
export PATH=$PATH:your path of dalton scrpit
or run dalton by:
/home/your path/dalton [options] inputfiles

Lan
by lyzhao
09 May 2015, 00:53
Forum: Running Dalton
Topic: Atomtype specification
Replies: 3
Views: 3716

Re: Atomtype specification

The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: Atomtypes=2 Angstrom Cartesian Nosymmetry 2: Charge=8.0 Atoms=1 ------------------------------------------------------------------------ So, you should insert two title cards betw...
by lyzhao
04 May 2015, 11:22
Forum: Installing Dalton
Topic: Problems with testing of dalton installation
Replies: 6
Views: 9241

Re: Problems with testing of dalton installation

File "/home/evgeniy/SYSAdmin/DALTON-Source/DALTON/test/dft_ac_grac/../runtest_dalton.py", line 13
with open(log_file, 'w') as f:
^
SyntaxError: invalid syntax
It seems that your python is too old.
try to update your python

Lan
by lyzhao
07 Apr 2015, 01:02
Forum: Running Dalton
Topic: SOS calculation of two-photon absorption cross-section
Replies: 3
Views: 5214

Re: SOS calculation of two-photon absorption cross-section

Dear Wang, Thanks for your interest in my paper. Unfortunately, this post was blocked by our anti-spam system (I don't know why) before. As mentioned by Prof. Kenneth, The two-states model is not accurate compared to the full SOS calculation. It is difficult or impossible to compare the "truncated" ...
by lyzhao
17 Mar 2015, 11:29
Forum: Installing Dalton
Topic: Make error [lslib_tester.x] Error 1, [CMakeFiles/lslib_teste
Replies: 7
Views: 9358

Re: Make error [lslib_tester.x] Error 1, [CMakeFiles/lslib_t

I am not a expert and use the linux OS, I share with you my setup: ./setup build4DFTLAPACK --fc=mpif90 --cc=mpicc --cxx=mpicxx --mpi --mkl=parallel --blas=/public/home/lyzhao/soft/lapack-3.5.0/intel/librefblas.a --lapack=/public/home/lyzhao/soft/lapack-3.5.0/intel/liblapack.a --cmake=/public/home/ly...
by lyzhao
16 Mar 2015, 13:53
Forum: Installing Dalton
Topic: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)
Replies: 7
Views: 11092

Re: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)

Dear TS,
Note that: Could not find compiler set in environment variable FC:
So, please install mpi (e.g., openmpi). If you have installed mpi, please properly export MPI paths.

Bests
Lan
by lyzhao
24 Feb 2015, 14:10
Forum: General discussions
Topic: Dalton licences auto system need to be fixed?
Replies: 0
Views: 4793

Dalton licences auto system need to be fixed?

Dear developers,
I used the username and password for Dalton 2013 to apply for Dalton 2015.
However, the licence auto system still sent to me a copy of licence for Dalton 2013. see attachment.

Bests
Lan
by lyzhao
24 Feb 2015, 13:40
Forum: Running LSDalton
Topic: Question about output of the full dipole moment matrix
Replies: 6
Views: 7660

Re: Question about output of the full dipole moment matrix

Dear tkjaer, Thanks for your reply. Would you prefer if I change this? I can deal with it if I know its meaning. I recommend to add a line comment: (X,X) X!=0, denotes <X|A|X> - <G|A|G> in the following comments for the full dipole moment matrix Column 0 indicate the Ground State. Element (0,0) is t...