molden import fails when dkh is present

[jesusG-V]

It looks that it is not possible to use a molden file and the dkh Hamiltonian at the same time. Attached you can find an example hf_svp_dfhf_dkh_grad.zip

When I send the test hf_svp_dfhf_dkh_grad adding a print, it works fine... but it is not possible to redo the calculation reading the created molden file

[shiozaki]

I will take a look some time this week. Thanks for your patience!

[shiozaki]

Jesus - strage ... I cannot reproduce the error (it runs through to completion, giving the right gradient). Are you using the latest master?

{shiozaki@pro src}$ cat test2.json
{ "bagel" : [

{
 "title" : "molecule",
 "basis" : "molden",
 "dkh" : true,
 "df_basis" : "svp-jkfit",
 "molden_file" : "guess.molden"
},

{
  "title" : "force",
  "method" : [ {
    "title" : "hf",
    "thresh" : 1.0e-10
  } ]
}

]}

and

{shiozaki@pro src}$ ./BAGEL  test2.json 
  * using 8 threads per process

  ===============================================================
    BAGEL - Freshly leavened quantum chemistry                   
  ===============================================================

  *** Geometry ***

  { "atom" : "F", "xyz" : [     -0.000000,     -0.000000,      2.720616 ] },
  { "atom" : "H", "xyz" : [     -0.000000,     -0.000000,      0.305956 ] },

  Number of auxiliary basis functions:       95

  Since a DF basis is specified, we compute 2- and 3-index integrals:
    o Being stored without compression. Storage requirement is 0.000 GB
       - 3-index ints prep                         0.00
       - 3-index ints                              0.03
       - 2-index ints                              0.00
       - computing inverse                         0.03
        elapsed time:        0.05 sec.

  Number of basis functions:       19
  Number of electrons      :       10

    * METHOD: MOLECULE                             0.13

  The gradients will be computed analytically.
       - Overlap matrix                            0.00
       - Hcore matrix                              0.01
       - Overlap orthog                            0.00

  *** RHF ***

  === Nuclear Repulsion ===

     3.7272328195

      * DIIS with orbital gradients will be used.

       - SCF startup                               0.00

  === RHF iteration (molden) ===

      0        -99.92869677          0.00000000           0.00

    * SCF iteration converged.

    * Permanent dipole moment:
           (    0.000000,    -0.000000,     1.049897) a.u.

  * Nuclear energy gradient

    o Atom   0
        x         -0.0000000000
        y          0.0000000000
        z          0.1590879598
    o Atom   1
        x          0.0000000000
        y         -0.0000000000
        z         -0.1590879598
  * Gradient computed with                              0.06

    * METHOD: FORCE                                0.08

  ===============================================================

[shiozaki]

I will close this issue tentatively - if the problem persists, please reopen with additional information. Thanks!