Relativistic CASSCF without density fitting

[AleksandraLeszczyk]

I want to run a four-component relativistic CASSCF without density-fitting as not all atoms have density-fitting basis sets. I set the df keyword to false, but the BAGEL still tries to use density fitting.

The minimum example which reproduces the error returns the following output

  * using 16 threads per process

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

  *** Geometry ***

  { "atom" : "N", "xyz" : [      0.000000,      0.000000,      0.000000 ] },
  { "atom" : "N", "xyz" : [      0.000000,      0.000000,      2.059801 ] },

  Number of basis functions:       28
  Number of electrons      :       14

    * METHOD: MOLECULE                             0.01

  *** Geometry (Relativistic) ***
Segmentation fault

The gdb shows that the error concerns the density-fitting-related files

Program received signal SIGSEGV, Segmentation fault.
bagel::ParallelDF::average_3index (this=0x15555554d080) at ../../../src/df/paralleldf.h:97

I used the following input

{ "bagel" : [

{
  "title" : "molecule",
  "basis" : "cc-pvdz",
  "df" : false,
  "angstrom" : "true",
  "geometry" : [
    { "atom" : "N",  "xyz" : [ 0.0000, 0.0000, 0.0000]},
    { "atom" : "N",  "xyz" : [ 0.0000, 0.0000, 1.09]}
  ]
},

{
  "title" : "zcasscf",
  "df" : false,
  "nclosed" : 4,
  "nact": 6
}
]}

Is there any way to use BAGEL without density fitting?

[xubwa]

No

---

From: AleksandraLeszczyk @.> Sent: Tuesday, August 16, 2022 5:05:38 PM To: qsimulate-open/bagel @.> Cc: Subscribed @.***> Subject: [qsimulate-open/bagel] Relativistic CASSCF without density fitting (Issue #255)

I want to run a four-component relativistic CASSCF without density-fitting as not all atoms have density-fitting basis sets. I set the df keyword to false, but the BAGEL still tries to use density fitting.

The minimum example which reproduces the error returns the following output

• using 16 threads per process

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

  Geometry

  { "atom" : "N", "xyz" : [ 0.000000, 0.000000, 0.000000 ] }, { "atom" : "N", "xyz" : [ 0.000000, 0.000000, 2.059801 ] },

  Number of basis functions: 28 Number of electrons : 14

  • METHOD: MOLECULE 0.01

  Geometry (Relativistic) Segmentation fault

The gdb shows that the error concerns the density-fitting-related files

Program received signal SIGSEGV, Segmentation fault. bagel::ParallelDF::average_3index (this=0x15555554d080) at ../../../src/df/paralleldf.h:97

I used the following input

{ "bagel" : [

{ "title" : "molecule", "basis" : "cc-pvdz", "df" : false, "angstrom" : "true", "geometry" : [ { "atom" : "N", "xyz" : [ 0.0000, 0.0000, 0.0000]}, { "atom" : "N", "xyz" : [ 0.0000, 0.0000, 1.09]} ] },

{ "title" : "zcasscf", "df" : false, "nclosed" : 4, "nact": 6 } ]}

Is there any way to use BAGEL without density fitting?

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[shiozaki]

Density fitting is used throughout the code. If you are computing a small molecule and the efficiency doesnt matter much, use an even tempered fitting basis sets. See src/basis/complete.json for an example. This even tempered basis is crazy large - one can reduce tight and diffuse functions, but you should be able to get an idea.