<div dir="ltr">Dear Matt Could you please let me know if the orbitals projected on the CARTESIAN - GTOs are normalized?<o:p></o:p> The basis set (Normalized-Cartesian-GTOs) printed in the MOLDEN formatted file is consistent with the basis set printed by the NWCHEM code. When I use the MOLDEN formatted file printed by NWCHEM, my code gives the right number of electrons. When I use the orbitals printed by CP2K, I am not able to get the right number of electrons in the system. Considering that the basis set is the same, the CP2K orbitals projected on the Normalized-Cartesian-GTOs could not be normalized.<o:p></o:p><div> </div><div>Best Regards</div><div>Luca </div><div> </div> On Tuesday, July 31, 2018 at 8:09:31 AM UTC+2, Luca wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Matt<div> </div><div>the correct clause should be</div><div> </div><div><pre style="background-image:initial;background-position:initial;background-repeat:initial"> IF (ABS(mo_coeff(orbmap(orbital))) .GT. 10.0**(-digits))</pre><pre style="background-image:initial;background-position:initial;background-repeat:initial"> </pre><pre style="background-image:initial;background-position:initial;background-repeat:initial"> </pre><pre style="background-image:initial;background-position:initial;background-repeat:initial">Best Regards</pre><pre style="background-image:initial;background-position:initial;background-repeat:initial">Luca</pre><div> </div><div> </div><div> On Monday, July 30, 2018 at 8:30:38 AM UTC+2, Luca wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Matt The following code seems to give the correct MOLDEN-FORMAT. Please note that: 1) I modified (irow_in+orbital ) in (irow_in+orbital – 1) 2) I tested molden formatted files containing no more than s,p,d functions. DO orbital = 1, 15 IF (orbmap(orbital) .NE. 0) THEN WRITE (iw, fmtstr1) irow_in+orbital - 1 , mo_coeff(orbmap(orbital)) END IF END DO By adding the following clause: <pre style="background-image:initial;background-position:initial;background-repeat:initial"> IF (mo_coeff(orbmap(orbital)) .GT. 10.0**(-digits))</pre> One obtains an incomplete MODLEN formatted file since it misses some coefficients greater than 10.0**(-digits). Best Regards. Luca On Saturday, July 28, 2018 at 6:41:21 PM UTC+2, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hmmm, could you try recompiling after changing the lines around 323 - 330 to something like <div> </div><div><pre style="color:rgb(0,0,0)"> DO orbital = 1, 15 IF (orbmap(orbital) .NE. 0) THEN WRITE (iw, fmtstr1) irow_in+orbital, mo_coeff(orbmap(orbital)) IF (mo_coeff(orbmap(orbital)) .GT. 10.0**(-digits)) THEN WRITE(6,*) "skipping this orbital" END IF END IF END DO</pre><div> </div><div>i.e. take the original write statement out of the if clause. This should print all coefficients in molden format. </div><div> </div><div>If that works then I can try and see why the if statement doesn't work as expected ...</div><div> </div><div>Matt</div><div> On Saturday, July 28, 2018 at 5:05:04 PM UTC+1, Luca wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"> Dear Matt Thank you for your answer. However, I still believe that the printed formats do not differ only for the ordering. Furthermore, modifying NDIGITS does not fix the issue. This means that the printed MOLDEN file cannot be used for quantitative post-processing. I performed tests on H atoms and the H2 molecule, and in both the cases, the MOLDEN-file does not contain the right orbitals. Below I will report the H case. The orbital printed in the MOLDEN FORMAT is not normalized, as you can easily check by printing the OVERLAP matrix. Please find below the different formats and the overlap (NDIGITS = 12) : CP2K-FORMAT : Occupied orbital of H 1 1 H 1s 0.860523926375 2 1 H 2s -0.147897200557 3 1 H 2px -0.000000000000 4 1 H 2py -0.000000000000 <div style="border-top-width:initial;border-right-width:initial;border-left-width:initial;border-style:none none solid;border-bottom-width:1pt;border-bottom-color:windowtext;padding:0in 0in 1pt"> 5 1 H 2pz -0.000000000000 </div> MOLDEN-Format :Occupied orbital of H One = -0.25103226963873182 Spin= Alpha Occup= 1.0000000000000000 <div style="border-top-width:initial;border-right-width:initial;border-left-width:initial;border-style:none none solid;border-bottom-width:1pt;border-bottom-color:windowtext;padding:0in 0in 1pt"> 2 8.605239264E-01 </div> OVERLAP 1s 2s 1 1 H 1s 1.000000008914 -0.933553473764 2 1 H 2s -0.933553473764 1.000000029566 ----------------------------------------------------------------------------------------------------------------------------------------- The right MOLDEN FORMAT should be (I tested it): 1 0.860523926375 2 -0.147897200557 Best Regards. Luca </div></blockquote></div></div></div></blockquote></div></blockquote></div></div></div></blockquote></div>