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6.22.3 v2RDM Job Control

(December 20, 2021)

RDM_POSITIVITY

RDM_POSITIVITY
Indicates positivity conditions enforced in the v2RDM optimization.
TYPE:
STRING
DEFAULT:
DQG
OPTIONS:
DQG, Two-electron conditions DQGT1 Two-electron conditions plus the T1 partial three-electron conditions DQGT2 Two-electron conditions plus the T2 partial three-electron conditions DQGT1T2 Two-electron conditions plus the T1 and T2 partial three-electron conditions DQG3POS Two-electron conditions plus the full three-electron conditions
RECOMMENDATION:
For high-accuracy, use DQG3POS or DQGT2, although such computations become impractical for large active spaces. For large active spaces (e.g., n > 16 for CAS(n, n)), use DQG.

RDM_CONSTRAIN_SPIN

RDM_CONSTRAIN_SPIN
Indicates if the spin-constraints are enforced.
TYPE:
BOOLEAN
DEFAULT:
TRUE
OPTIONS:
TRUE Enforce spin-constraints. FALSE Do not enforce spin-constraints.
RECOMMENDATION:
Use default.

RDM_E_CONVERGENCE

RDM_E_CONVERGENCE
The threshold for the primal-dual energy gap.
TYPE:
INTEGER
DEFAULT:
4
OPTIONS:
$N$ for a threshold of $10^{-N}$
RECOMMENDATION:

RDM_EPS_CONVERGENCE

RDM_EPS_CONVERGENCE
The threshold for the error in the primal and dual constraints.
TYPE:
INTEGER
DEFAULT:
4
OPTIONS:
$N$ for a threshold of $10^{-N}$
RECOMMENDATION:

RDM_MAXITER

RDM_MAXITER
Maximum number of diagonalization steps in the BPSDP solver.
TYPE:
INTEGER
DEFAULT:
50000
OPTIONS:
$N>0$
RECOMMENDATION:
Increase for computations that are difficult to converge.

RDM_CG_CONVERGENCE

RDM_CG_CONVERGENCE
The minimum threshold for the conjugate gradient solver.
TYPE:
INTEGER
DEFAULT:
12
OPTIONS:
$N$ for a threshold of $10^{-N}$
RECOMMENDATION:
Should be at least (RDM_EPS_CONVERGENCE+2).

RDM_CG_MAXITER

RDM_CG_MAXITER
Maximum number of iterations for each conjugate gradient computations in the BPSDP algorithm.
TYPE:
INTEGER
DEFAULT:
1000
OPTIONS:
$N>0$
RECOMMENDATION:
Use default unless problems arise.

RDM_TAU

RDM_TAU
Step-length parameter used in the BPSDP solver.
TYPE:
INTEGER
DEFAULT:
10
OPTIONS:
$N$ for a value of 0.1 * $N$
RECOMMENDATION:
RDM_TAU should range between 10 and 16 for $1.0\leq\tau\leq 1.6$.

RDM_MU_UPDATE_FREQUENCY

RDM_MU_UPDATE_FREQUENCY
The number of v2RDM iterations after which the penalty parameter $\mu$ is updated.
TYPE:
INTEGER
DEFAULT:
200
OPTIONS:
$N>0$
RECOMMENDATION:
Change if convergence problems arise.

RDM_TPDM_GUESS

RDM_TPDM_GUESS
Initial guess for the RDMs
TYPE:
STRING
DEFAULT:
HF_GUESS
OPTIONS:
HF_GUESS Use RDMs from Hartree-Fock calculations as the initial density for the semidefinite solver RANDOM_GUESS Use random numbers as the initial density for the semidefinite solver
RECOMMENDATION:
Use default unless convergence problems arise.

RDM_DIAGONALIZER

RDM_DIAGONALIZER
The algorithm used to diagonalize matrices inside semidefinite programming.
TYPE:
INTEGER
DEFAULT:
11
OPTIONS:
0 Use parallel LAPACK function DSYEV 1 Use parallel LAPACK function DSYEVD 10 Use multiple simultaneous calls to serial LAPACK function DSYEV 11 Use multiple simultaneous calls to serial LAPACK function DSYEVD
RECOMMENDATION:
Use default. Under certain circumstances (e.g., low symmetry), algorithm 1 may be faster.

RDM_PRINT

RDM_PRINT
Controls the amount of printing.
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
0 Print minimal information. 1 Print information about all iterations.
RECOMMENDATION:
Use 1 to analyze convergence issues.

The threshold for the orbital gradient during orbital optimization.
TYPE:
INTEGER
DEFAULT:
4
OPTIONS:
$N$ for threshold of $10^{-N}$
RECOMMENDATION:

RDM_ORBOPT_ENERGY_CONVERGENCE

RDM_ORBOPT_ENERGY_CONVERGENCE
The threshold for energy convergence during orbital optimization.
TYPE:
INTEGER
DEFAULT:
8
OPTIONS:
$N$ for threshold of $10^{-N}$
RECOMMENDATION:

RDM_ORBOPT_MAXITER

RDM_ORBOPT_MAXITER
The maximum number of orbital optimization steps each time the orbital optimization routine is called.
TYPE:
INTEGER
DEFAULT:
20
OPTIONS:
$N>0$
RECOMMENDATION:
Use default unless convergence problems arise.

RDM_ORBOPT_FREQUENCY

RDM_ORBOPT_FREQUENCY
The number of v2RDM iterations after which the orbital optimization routine is called.
TYPE:
INTEGER
DEFAULT:
500
OPTIONS:
$N>0$
RECOMMENDATION:
Use default unless convergence problems arise.