[molpro-user] Lagrangian multipliers in CC code

Tatiana Korona tania at tiger.chem.uw.edu.pl
Sat May 10 01:47:18 BST 2014

Dear Rodrigo,

The line

Solve  a set of linear equations for Lambda...

in the output means that you accessed my CCSD properties program, so it is my 
turn to answer:-)

The Lambda vector contains single (Lambda^i_a) and double (Lambda^{ij}_{ab}) 
amplitudes, and it is not possible to read it through matrop - it has the same 
structure as the CCSD T amplitudes (T^i_a and T^{ij}_{ab}). If this is what you 
want, then 1) you should read both T and Lambda from the same output, and 2) use 
e.g. the subroutine print_t2 and print_t1 to look for their structure. For the 
case of T you can use thresh,thrpri=0.001 (or a smaller threshold) to print the 
amplitudes to the standard output, but for the case of Lambda you should add two 
lines of code calling print_t1 and print_t2 in the file src/eom/ldip.F just 
after the line containing "Saving Lambda vector on record" or alternatively use 
the subroutine all_druckm just below this line by changing 'Lambda',0) to 
'Lambda',1)  - the latter version turns on the debug print of all Lambda 
amplitudes and the molpro.exe compiled in this way shouldn't be used for large 
production calculations.

Best wishes,


On Thu, 8 May 2014, ro cha wrote:

> Dear Molpro users and developers,
> Dear Werner
> Thanks for the quick response. I realize MOLPRO stores solutions of the CPHF equations whenever a relaxed CC properties calculation is requested as in:
> {ccsd
>      core, 0
>      expec, relaxed, dm
> }
> Indeed, the output file reports:
> Solve  a set of linear equations for Lambda...
> Saving Lambda vector on record 4499.8
> However, I haven't been able to access this record successfully using the MATROP directive. Do you know how to actually print the contents of this binary record in the output file?
> Best regards
> Rodrigo
>> Date: Wed, 30 Apr 2014 13:28:29 +0200
>> From: gyorffy at theochem.uni-stuttgart.de
>> To: molpro-user at molpro.net
>> Subject: Re: [molpro-user] Lagrangian multipliers in CC code
>> Dear Rodrigo,
>> Analytical energy gradients are currently available for various coupled
>> cluster (CC) methods in Molpro: QCISD, QCISD(T), CCD, and CCSD. One can
>> print solutions of the CP-HF equations, relaxed- and nonrelaxed density
>> matrices by using the MATROP card (see details in the manual). Solutions
>> of the CP-HF equations are stored automatically. Density matrices can be
>> stored by using the DM card (see details in the manual).
>> Some options may only work by using a recent update to the current
>> version of Molpro ( See details on
>> https://www.molpro.net/download/index.php?version=2012.1 ).
>> Regards,
>> Werner.
>> On 04/27/2014 07:52 PM, ro cha wrote:
>>> Dear Molpro developers and users,
>>> I need to extract the Lagrangian multipliers of the CC code to further
>>> post-process the relaxed densities using a back-end program developed in
>>> our research group. However, I have not found any reference in the
>>> user's manual on this regard. Does anyone know how to get MOLPRO to
>>> print out the lagrangian multipliers?
>>> Thanks in advance.
>>> Rodrigo Chávez Calvillo
>>> Facultad de Química, UNAM
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>> _______________________________________________
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>> Molpro-user at molpro.net
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND

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