Search found 16 matches

by gaobin
16 Sep 2016, 17:06
Forum: Installing Dalton
Topic: Legacy Mac Installation Problem
Replies: 26
Views: 22767

Re: Legacy Mac Installation Problem

Hi

Although I do not think the problem is related to Gen1Int, could you disable it and pelib, and make with VERBOSE=1?
by gaobin
14 Sep 2016, 22:22
Forum: Installing Dalton
Topic: Legacy Mac Installation Problem
Replies: 26
Views: 22767

Re: Legacy Mac Installation Problem

Hi, Although I do not think it is the problem of Gen1Int (I speculate it is more related to the linking problem), I suggest that you disable it and PELib as suggested by Hans Jørgen. This is a quick solution, and because you can still use Dalton's old code for ECPs with some basis sets (sorry I forg...
by gaobin
27 May 2016, 20:15
Forum: Installing Dalton
Topic: Problems with DALTON installation...
Replies: 20
Views: 29783

Re: Problems with DALTON installation...

Hi Olivier,

I totally agree with Pete. Therefore, if you want good performance of Dalton, you will need to figure out what "standard libraries" mean exactly. Anyway, good luck and enjoy Dalton :-)

Best regards
Gao
by gaobin
24 May 2016, 19:51
Forum: Installing Dalton
Topic: Problems with DALTON installation...
Replies: 20
Views: 29783

Re: Problems with DALTON installation...

Hi Olivier, I agree with Pete suggested, and also speculate your problem is the compatibility between compilers and BLAS/LAPACK libraries. You could either rebuild Dalton using its internal BLAS/LAPACK libraries compiled with the same compilers, or try to figure out the vendor of your BLAS/LAPACK li...
by gaobin
24 May 2016, 14:53
Forum: Installing Dalton
Topic: Problems with DALTON installation...
Replies: 20
Views: 29783

Re: Problems with DALTON installation...

Hi Olivier, What you uploaded is not from "make VERBOSE=1 >& Install_Dalton2016_error2.txt", it is still a log file of "make". Please check these two lines in the file: ~/DALTON-Source> cd build/ ~/DALTON-Source/build> make You should change the second line to "make VERBOSE=1" and upload what you wi...
by gaobin
24 May 2016, 14:19
Forum: Installing Dalton
Topic: Problems with DALTON installation...
Replies: 20
Views: 29783

Re: Problems with DALTON installation...

Just saw Pete's post---I totally agree. Therefore, to Olivier, please make sure your ATLAS library is compatible with your compilers.
by gaobin
24 May 2016, 14:18
Forum: Installing Dalton
Topic: Problems with DALTON installation...
Replies: 20
Views: 29783

Re: Problems with DALTON installation...

Hi Olivier, You are welcome, and from the log of your build, I can see the previous problem (pgf90-Error-Unknown switch -rdynamic) has been solved. The new error is due to the link of BLAS and LAPACK libraries. This could have several reasons: the BLAS and LAPACK libraries are not compatible with th...
by gaobin
24 May 2016, 13:43
Forum: Installing Dalton
Topic: Problems with DALTON installation...
Replies: 20
Views: 29783

Re: Problems with DALTON installation...

Hi Olivier, I am the main author of Gen1Int library and its implementation in Dalton. I agree with what Arfinn and Pete suggested, and would like to mention more: First , by searching "pgf90-Error-Unknown switch rdynamic", I guess your problem is that "pgf90 does not know the -rdynamic flag" (for in...
by gaobin
08 Jun 2015, 13:49
Forum: Installing Dalton
Topic: make test failed
Replies: 13
Views: 18799

Re: make test failed

Hi Vlado, I am not an expert of gfortran, but I guess "-J/home/vlado/PROG/DALTON/DALTON-Source/build_gfortran/modules" should include this module path. Could you please check if you have xkind.mod in this directory (/home/vlado/PROG/DALTON/DALTON-Source/build_gfortran/modules)? If not, then the prob...
by gaobin
08 Jun 2015, 13:26
Forum: Installing Dalton
Topic: make test failed
Replies: 13
Views: 18799

Re: make test failed

Hi Vlado, I would suggest that you try "make VERBOSE=1" to show you the full compiling commands, and then you post these commands here. In your case, all the module files will be generated in build_gfortran/modules, your compiler should include this directory in the compiling commands. Otherwise, yo...
by gaobin
17 Feb 2014, 15:12
Forum: Running Dalton
Topic: restart damped response calculation
Replies: 6
Views: 6478

Re: restart damped response calculation

Hi, Joanna

Thank you very much for the detailed instruction. I am then happy with the restart scheme of complex response solver and will try it. Thanks again.
by gaobin
17 Feb 2014, 09:56
Forum: Running Dalton
Topic: restart damped response calculation
Replies: 6
Views: 6478

Re: restart damped response calculation

Hi, Joanna

Thank you for your help. I get the points now :-)
by gaobin
16 Feb 2014, 21:21
Forum: Running Dalton
Topic: restart damped response calculation
Replies: 6
Views: 6478

Re: restart damped response calculation

Hej, it is restarting by default. However, only the converged vectors are saved, i.e., if your calculation stopped during a calculation of z-component of the polarizability, but after x and y components have converged, when you restart it, you will just run the z-component. All the best, Joanna Tha...
by gaobin
16 Feb 2014, 13:33
Forum: Running Dalton
Topic: restart damped response calculation
Replies: 6
Views: 6478

restart damped response calculation

Hi, there

May I ask if it is possible to restart a damped response calculation for the linear polarizability? I can not find such keyword in the manual. Thank you.

Gao
by gaobin
02 Oct 2013, 13:54
Forum: Running Dalton
Topic: Delta-SCF
Replies: 2
Views: 4706

Re: Delta-SCF

Hej, Olav

Thank you. I will try it :-)
by gaobin
02 Oct 2013, 12:03
Forum: Running Dalton
Topic: Delta-SCF
Replies: 2
Views: 4706

Delta-SCF

Hi,

I would like to know if Dalton has the ability to perform Delta-SCF calculations. More explicitly, is it possible that I manually specify the number of occupations of some molecular orbitals (MO)? Or switching several MOs? Thank you.

Gao