DLFIND - Open-Quantum-Platform/openqp GitHub Wiki

[DLFIND] Defaults

Keyword	Default	Description
printl	2	Level of detail in DLFIND output.
icoord	3	Coordinate system used during optimization.
opt	3	Optimization method selection.
ims	0	(No description provided)

[DLFIND] Details

The **dlfind** section handles the DL-FIND library for geometry optimization.

printl: Set the DL-FIND printing level.
- Default: 2
icoord: Choose the coordinate system.
- Options:
  - 0: Cartesian coordinates.
  - 1: Hybrid delocalized internal coordinates, primitive internal coordinate scheme.
  - 2: Hybrid delocalized internal coordinates, total connection scheme.
  - 3: Delocalized internal coordinates, primitive internal coordinate scheme. (Default)
  - 4: Delocalized internal coordinates, total connection scheme.
  - 10–14: Lagrange–Newton conical intersection search, with the second digit referring to the above options.
iopt: Choose the optimization method.
- Options:
  - 0: Steepest descent.
  - 1: Polak-Ribiere Conjugate Gradient with automatic restart.
  - 2: Polak-Ribiere Conjugate Gradient with restart every 10 steps.
  - 3: L-BFGS method. (Default)
  - 9: P-RFO, for transition state searches. (Requires \[input\]runtype=ts)
ims: Set the multistate gradient calculations.
- Options:
  - 0: Single-state calculation. (Default)
  - 1: Conical intersection optimization with penalty function algorithm. (Requires \[input\]runtype=meci)
  - 2: Conical intersection optimization with gradient projection algorithm. (Requires \[input\]runtype=meci)
  - 3: Conical intersection optimization with Lagrange–Newton algorithm. (Requires \[input\]runtype=meci)