1 C scbrhf.h: Sirius Common Block for RHF (in fact for SCF - both RHF and DFT) 2 C 3 C Common block for SCF information, defined in SCFINP input module /hjaaj Oct 2003 4 C (called scbrhf.h because it was made before DFT was implemented) 5 C 6 C THRRHF: convergence threshold for SCF gradient 7 C NFRRHF: frozen SCF orbitals 8 C NMVO* : see input option .FC MVO 9 C IOPRHF: for 1 open shell RHF 10 C MXHFMA, MXHFMI: max macro and micro iterations in QC-SCF 11 C MAXFCK: max Roothaan Fock interations 12 C MXDIIS: max DIIS iterations 13 C MAXEVC: max error vectors in DIIS 14 C NRHFEL: number of electrons in SCF 15 C INIOCC: how is initial orbital occupation determined 16 C RHFCAN: generate canonical SCF orbitalsl, diagonalizing Fock matrix 17 C AUTOCC: use automatic orbital occupation 18 C BCKSTP: allow for backstepping to previous Fock matrix if DIIS stalls 19 C in infinp.h: 20 C HSROHF: High spin open-shell RHF 21 C 22 REAL*8 THRRHF 23 LOGICAL RHFCAN, AUTOCC, BCKSTP 24 COMMON /SCBRHF/ THRRHF, 25 & NFRRHF(8),NMVO(8),NMVOT,IOPRHF,MXHFMA,MXHFMI, 26 & MAXFCK, MXDIIS, MAXEVC, NRHFEL,INIOCC, 27 & RHFCAN, AUTOCC, BCKSTP 28 C .. end of scbrhf.h ... 29