Directives affecting the calculation of two-electron derivative
integral contributions to the molecular gradient and
Hessian appear in
the *TWOEXP section.
- .DIRTST
- Test the direct calculation of Fock matrices and
integral distributions. Mainly for debugging purposes.
- .FIRST
- Compute first derivative integrals but not
second derivatives. This is default if only molecular gradients and
not the molecular Hessian has been requested.
- .INTPRI
READ (LUCMD, '(5I5)') IPRINT, IPRNTA, IPRNTB, IPRNTC, IPRNTD
Set print level for the derivative integral calculation for a particular shell
quadruplet. Read one more line containing print level and the four
shell indices (5I5). The print level is changed from the default
for this quadruplet only. Default value is the value of IPRDEF
from the general input module. Note that the print level of all shell
quadruplets can be changed by the keyword .PRINT .
- .INTSKI
- Skip the calculation of derivative integrals.
This will give wrong results for the total molecular gradients and
Hessians. Mainly for debugging purposes.
- .NOCONT
- Do not contract derivative integrals
(program back-transforms density matrices to the primitive Gaussian
basis instead).
- .NODC
- Do not calculate contributions from inactive
one-electron density matrix. This will give wrong results for the
total molecular gradient and Hessian. Mainly for debugging purposes.
- .NODV
- Do not calculate contributions from the active
one-electron density matrix. This will give wrong results for the
total molecular gradient and Hessian. Mainly for debugging purposes.
- .NOPV
- Do not calculate contributions from two-electron
density matrix. This will give wrong results for the total molecular
gradient and Hessian. Mainly for debugging purposes.
- .PRINT
READ (LUCMD,*) IPRALL
Set print levels. Read one more line containing the print level for
this part of the calculation. The will be the default print
level in the two-electron density matrix transformation, the
symmetry orbital two-electron density matrix sorting, as well as the
print level in the integral derivative evaluation. To set the print
level in each of these parts individually, see the keywords
.INTPRI, .PTRPRI, .SORPRI.
- .PTRNOD
- The transformation of the two-electron density
matrix is back-transformed to atomic orbital basis using a
noddy-routine for comparison.
- .PTRPRI
READ (LUCMD,*) IPRPRT
Set print level for the the two-electron density matrix transformation.
Read one more line containing print level. Default value is the
value of IPRDEF from the general input module. Note also that
this print level is controled by the keyword .PRINT .
- .PTRSKI
- Skip transformation of active two-electron
density matrix. This will give wrong results for the total molecular
Hessian. Mainly for debugging purposes.
- .RETURN
- Stop after the shell quadruplet specified
under
.INTPRI above. Mainly for debugging purposes.
- .SORPRI
READ (LUCMD,*) IPRSOR
Set print level for the two-electron density matrix sorting. Read one
more line containing print level. Default value is the value of
IPRDEF from the general input module. Note also that this print
level is controled by the keyword .PRINT .
- .SORSKI
- Skip sorting of symmetry orbital two-electron
density matrix. This will give wrong results for the total molecular
Hessian. Mainly for debugging purposes.
- .SECOND
- Compute both first and second derivative
integrals. This is default when calculating molecular Hessians.
- .SKIP
- Skip all two-electron derivative integral
and two-electron density matrix processing.
- .STOP
- Stop the the entire calculation after finishing
the calculation of the two-electron derivative integrals. Mainly for
debugging purposes.
- .TIME
- Provide detailed timing breakdown for the
two-electron integral calculation.
