RDMFT

Name RDMBasis
Section SCF::RDMFT
Type logical
Default yes

If true, all the energy terms and corresponding derivatives involved in RDMFT will not be calculated on the grid but on the basis of the initial orbitals

Name RDMConvEner
Section SCF::RDMFT
Type float
Default 1e-6 Ha

Convergence criterion for stopping the overall minimization of the energy with respect to occupation numbers and the orbitals. The minimization of the energy stops when the total energy difference between two subsequent minimizations of the energy with respect to the occupation numbers and the orbitals is smaller than this criterion. It is also used to exit the orbital minimization.

Name RDMHartreeFock
Section SCF::RDMFT
Type logical
Default no

If true, the code simulates a HF calculation, by omitting the occ.num. optimization can be used for test reasons

Name RDMTolerance
Section SCF::RDMFT
Type float
Default 1e-7 Ha

Convergence criterion for stopping the occupation numbers minimization. Minimization is stopped when all derivatives of the energy wrt. each occupation number are smaller than this criterion. The bisection for finding the correct mu that is needed for the occupation number minimization also stops according to this criterion.

Name RDMToleranceFO
Section SCF::RDMFT
Type float
Default 1e-4 Ha

Convergence criterion for stopping the diagonalization of the Fock matrix in the Piris method. Orbital minimization is stopped when all off-diagonal ellements of the Fock matrix are smaller than this criterion.