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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2018-02-07 06:42:27
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
[SOLVED] How to use TRACK to follow a particular root?
Dear all,
I'am trying to use the TRACK function to follow electronic states during an optimization. I'am using openmolcas. But I got confused by the manual.
TRACK is define twice in the manual. First time in SLAPAF, and second time in RASSI. They give out different descriptions.
In SLAPAF section
TRACk Tries to follow electronic states during an optimization, by computing state overlaps with RASSI at each step.
Root numbers selected with RlxRoot in RASSCF or with the “EDiff” constraint are only fixed in the first iteration,
then the best-matching states are chosen.In RASSI section
TRACk Tries to follow a particular root during an optimization.
Needs two JOBIPH files (see NrOfJobIphs) with the same number of roots.
The first file corresponds to the current iteration, the second file is the one from the previous iteration (taken as a reference).
With this keyword RASSI selects the root from the first JOBIPH with highest overlap with the root that was selected in the previous iteration.
It also needs MDRlxRoot, rather than RlxRoot, to be specified in RASSCF.
No other calculations are done by RASSI when Track is specified.The questions are, 1. Which key word should be used, "RlxRoot" or "MDRlxRoot"? 2. Should I put RASSI in the input file? According to the SLAPAF description ，it is done by the program automatically, but the RASSI description is on the contrast.
Here is my input file. Is it ok?
&GATEWAY
coord = coord.xyz
basis = cc-pVDZ
group = nosym
RICD
>>> Export MOLCAS_MAXITER=100
>>> DO WHILE
&SEWARD
DoAnalytical
&RASSCF
nactel = 12 0 0
ras2 = 11
inactive = 64
symmetry = 1
spin = 1
ciroot = 3 3 1
MDRlxRoot= 1
fileorb = S1.RasOrb
lumorb
>> If (iter = 1)
>COPY $Project.JobIph JOB002
>> EndIf
>COPY $Project.JobIph JOB001
&RASSI
NrOfJobIphs
2 3 3
1 2 3
1 3 4
HOP
Track
&SLAPAF
TRACk
>>> ENDDOAnd the simple version
&GATEWAY
coord = coord.xyz
basis = cc-pVDZ
group = nosym
RICD
>>> Export MOLCAS_MAXITER=100
>>> DO WHILE
&SEWARD
DoAnalytical
&RASSCF
nactel = 12 0 0
ras2 = 11
inactive = 64
symmetry = 1
spin = 1
ciroot = 3 3 1
rlxroot = 1
fileorb = S1.RasOrb
lumorb
&SLAPAF
TRACk
>>> ENDDOLast edited by shuoshuo (2018-02-07 06:59:31)
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#2 2018-02-07 09:43:13
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] How to use TRACK to follow a particular root?
The TRACK keyword in RASSI was implemented first, and it's more manual, it requires the use of MDRlxRoot and saving JobIph files.
The TRACK keyword in SLAPAF is intended to make your life easier and do all the bookkeeping for RASSI under the hood. You should just add TRACK to SLAPAF and leave everything else as in a normal optimization: SLAPAF will call RASSI for you.
If for some reason you want more control, or are using a non-trivial workflow, you may use RASSI+TRACK instead. I wouldn't recommend using both.
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#3 2018-02-07 13:28:56
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
Re: [SOLVED] How to use TRACK to follow a particular root?
Thanks for your quick reply! 
I'm using the simple version now. It automatically calls RASSI and goes well.
But I have questions.
I couldn't get enough information due to the simplification of output file. The program omits details except the first and the last RASSCF.
How could I get all the RASSCF information during optimization? I couldn't find a key word to do such thing.
Is this output OK? It shows some warnings.
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 128 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: rasscf at Wed Feb 7 15:14:33 2018 /rc=_RC_ALL_IS_WELL_ ---
*** files: statetrack2.rasscf.molden.3 statetrack2.rasscf.molden.2 statetrack2.rasscf.molden.1 statetrack2.rasscf.molden statetrack2.RasOrb.3 statetrack2.RasOrb.2
statetrack2.RasOrb.1 statetrack2.RasOrb statetrack2.SpdOrb.3 statetrack2.SpdOrb.2 statetrack2.SpdOrb.1 xmldump
saved to directory /backup/home/guoww/shuo/000_1413_opt/statetrack2
--- Module rasscf spent 9 minutes 47 seconds ---
>>> IF (ITER == 1)
(Skipped)
>>> COPY statetrack2.JobIph JOB001
*** symbolic link created: INPORB -> statetrack2.RasOrb
--- Start Module: rassi at Wed Feb 7 15:14:33 2018 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSI
only a single process is used
available to each process: 128 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
IFEJOB= F
This wave function is of HISPIN type.
However, the special handling for that case
is suspected to be buggy. So the variable
WFTYPE is set to GENERAL.
IFEJOB= F
This wave function is of HISPIN type.
However, the special handling for that case
is suspected to be buggy. So the variable
WFTYPE is set to GENERAL.
###############################################################################
###############################################################################
### ###
### ###
### Requested integrals are missing. ###
### ###
### ###
###############################################################################
###############################################################################
SO-Property name, and component:ANGMOM 1
This record cannot be found. Some of the requested
properties cannot be computed. Suggested fix: Try
recomputing one-electron integrals with keyword
'OneOnly', and additional keywords for the
properties needed.
Also missing:ANGMOM 2
Also missing:ANGMOM 3
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= -1.862645149230957E-009
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= 1.364242052659392E-012
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= 9.313225746154785E-010
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= -1.862645149230957E-009
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= 2.328306436538696E-010
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= 2.328306436538696E-010
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= -1.164153218269348E-010
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= 1.364242052659392E-012
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= -1.164153218269348E-010
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= -9.313225746154785E-010
###############################################################################
###############################################################################
### ###
### ###
### A possible bug was detected. ###
### ###
### ###
###############################################################################
###############################################################################
WARNING: Non-zero matrix element computed
which should be zero by spin symmetry!
Spins S1, S2: 0.000000000000000E+000 0.000000000000000E+000
Spin projections SM1, SM2: 0.000000000000000E+000 0.000000000000000E+000
Operator has S=1.0, SM: 0.000000000000000E+000
Clebsch-Gordan: 0.000000000000000E+000
Size is TMATEL= 9.313225746154785E-010
###############################################################################
###############################################################################
### ###
### ###
### RunFile label nBas ###
### was used 527 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: rassi at Wed Feb 7 15:14:37 2018 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /backup/home/guoww/shuo/000_1413_opt/statetrack2
--- Module rassi spent 4 seconds ---
*** symbolic link created: INPORB -> statetrack2.RasOrb
--- Start Module: slapaf at Wed Feb 7 15:14:37 2018 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()Last edited by shuoshuo (2018-02-07 13:40:36)
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#4 2018-02-08 09:49:22
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] How to use TRACK to follow a particular root?
To get full output, use
>export MOLCAS_REDUCE_PRT=NOhttps://molcas.gitlab.io/doc/sphinx/use … -variables
The output you show does not look like the "simple" version, since it has ">>> IF (ITER == 1)" and RASSI is called directly (not by SLAPAF).
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#5 2018-02-09 02:12:15
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
Re: [SOLVED] How to use TRACK to follow a particular root?
Sorry for the mistake. I posted the a wrong file. There's no problem with the simple version.
Thank you very much!
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