Little issue with BQ printing

[chemsh]

Dear NWChem gurus,

I hope you are all well! In the BQ printing, there is a long-term issue, which is small though. I believe in _src/bq/bqdata.F all oprint = (ga_nodeid().eq.0).and.(printlevel.**le**.print_medium) should be oprint = (ga_nodeid().eq.0).and.(printlevel.**ge**.print_medium) There are three lines of this.

And it would be great if the file unit in the bq subdirectory could be changed to LuOut as used elsewhere, because when linked against ChemShell NWChem always prints these in the former's output.

Thank you so much in advance if you could fix these little issues.

Kindest regards,

You

[edoapra]

@chemsh Are these the lines you are referring to?
https://github.com/nwchemgit/nwchem/blame/660d64aa373638b2fd4325ec8d891ecc8b653a88/src/bq/bq_data.F#L638-L639

       call util_print_get_level(printlevel)
       oprint = (ga_nodeid().eq.0).and.(printlevel.le.print_medium)

https://github.com/nwchemgit/nwchem/blame/660d64aa373638b2fd4325ec8d891ecc8b653a88/src/bq/bq_data.F#L997-L998

       call util_print_get_level(printlevel)
       oprint = (ga_nodeid().eq.0).and.(printlevel.le.print_medium)

[chemsh]

Hi Edo, yes, and there is another one of such oprint = (ga_nodeid().eq.0).and.(printlevel.le.print_medium) at line 932.

Three in total. Many thanks!

[chemsh]

Hi Edo,

I realised le should be ge because it still prints the BQs with print no or print low in the input. However, when I try print high NWChem crashes with message:

geom_print: geometry handle invalid 2 geom_print: open geometies: 1 1 geom_print: "geometry" -> "CH4O" geom_print: geometries in last accessed data base: 1 CH4O

property: geom_print ? 0

---

current input line : 57: task scf energy gradient

---

There is an error related to the specified geometry

And this may be another issue? An input for repeating this error is:

title "ChemShell NWCHEM interface"
memory 400 mb verify
print high
start _nwchem
geometry CH4O
    symmetry c1 tol 0.0
C_T          0.33690046957056       0.67187341794435       0.20599910358923
H_C         -0.01747997163747       0.65061399297986       2.24406931018476
H_C          2.28968731184189       0.08696522105473      -0.14448850069197
O_H          0.02437747395928       3.18502090774629      -0.68776601918446
H_O          1.21490527197058       4.23646482332326       0.23338124294349
H           -0.98819464019063      -0.55662230568116      -0.78273039361909
end
bq units au
    # ChemShell: please note the signs in _nwchem.bq_grads because it is "gradient" but not "force" dumped
    force _nwchem.bq_grads
     -3.44482052944565      -0.35171592661248      -0.87448991080589       0.03000000
     -1.17773434849934      -0.91402299260652      -3.21686280202644       0.03000000
     -1.28486295305372      -3.78107849195062      -0.29746187410311      -0.24000000
     -1.61832412009669      -3.89665417469089       1.74380197055376       0.09000000
      0.63647883753680      -4.47305860159471      -0.64509599112241       0.09000000
     -3.16041666658739      -5.48194587270943      -1.65517379003514      -0.27000000
     -2.83984343538956      -5.45736052881716      -3.69864861488831       0.09000000
     -5.10538004047179      -4.87608060712149      -1.29510527156994       0.09000000
     -2.96426303891506      -7.43308865278350      -0.99762450020020       0.09000000
     -3.56070423763207      -0.31020505688582      -0.85648119364797       0.50000000
     -3.32893682125923      -0.39322679633914      -0.89249862796381      -0.50000000
     -1.15759288582898      -0.90625054683950      -3.33939645834175       0.50000000
     -1.19787581116969      -0.92179543837353      -3.09432914571112      -0.50000000
     -1.27114920665663      -3.94532937614425      -0.24483147474302       0.50000000
     -1.29857669945081      -3.61682760775699      -0.35009227346319      -0.50000000
end
basis "ao basis" print
    * library 6-31G
end

charge 0
set geometry CH4O

scf
    maxiter 100
    direct
    print "information"            \
          "mo guess"               \
          "final vectors analysis" \
          "final evals"            \
          "vectors i/o"            \
          "parameters"             \
          "convergence"
    thresh 1e-06
    singlet
    rhf
    vectors  output _nwchem.movecs
end
task scf energy gradient

Thank you very much.

You