Manual

Files

Filenames used by GronOR are derived from a user-defined single root and optional identifier calc

File Name Description Origin root_calc.inp Input file for GronOR root_calc.out Output file GronOR root.one One-electron integral file OpenMolcas & rdtraint root_nnn.two Two-electron file(s) OpenMolcas & rdtraint root.sym Molecular definition file OpenMolcas & rdtraint root_nnn.vec MO vector files(s) OpenMolcas root_nnn.det Determinants file(s) OpenMolcas root_calc.arx Archive file GronOR root_calc.cpr Checkpoint Restart file GronOR root_calc.day Dayfile GronOR root_calc.pro Progress file GronOR root_calc.rnk Rank assignment file GronOR root_calc.tst Test file for automated testing GronOR root.log Log file GronOR gronor_nnn.dbg Debug file(s) GronOR Input (Key-Value pair combinations on file root_calc.inp) Keyword Description Format Default Required Fragments Number of fragments Integer No MEBFs Number of many electron basis functions, Integer Yes followed by “Fragments” lines with “MEBFs” Integer Yes numbers identifying fragment wave functions Size Number of MPI ranks per worker group integer 1 No Spin Spin multiplicity integer 1 No Labels Flag to use integral labels integer 1 No 0: Use labels as found on integral file 1: Use OpenMolcas integral order Task Number of ME contributions per task integer 32 32 No for accelerated and non-accelerated ranks Batch Number of ME contributions calculated in a integer 1 32 No single pass through integrals for accelerated and non-accelerated ranks Threshold Threshold expansion coefficients real 1.0d-5 No MPS Number of accelerated ranks per node integer 1 No OMP Number OpenMP threads, non-accelerated ranks integer 1 No Solver Library solver options integer 1 0 1 0 No Acc CUSOLVER SVD 0: no, 1: QR, 2: Jacobi Acc CUSOLVER EVD 0: no, 1: QR, 2: Jacobi Non-acc SVD 0: no, 1: MKL or other Non-acc EVD 0: no, 1: MKL or other Tolerance Tolerance CUSOLVER Jacobi solvers real 1.0e-07 No Values for SVD and EVD Sweep Number Jacobi sweeps integer 15 15 No Values for SVD and EVD Ecorr Dynamic correlation energy correction per state real 0.0d0 No GNWeights Gallup-Norbeck weights integer 0 No 0: off 1: on Print Print option string medium No low: minimal input data and final resuls medium: default input data and final results high: debug: Dayfile Percent complete written to separate file integer 10 No Input for developers (Key-Value pair combinations on file root_calc.inp) Keyword Description Format Default Required Timings Wall clock timings analysis integer 0 No Progress Communication events written to progress file integer 0 No 0: no progress file 1: matrix elements only 2: all communication events 3: as 1 but accumulated and file saved 4: as 2 but accumulated and file saved Test Flag to write test file integer 0 No Debug Debug output level written to one file per rank integer 0 No MPIbuffer Size two-electron MPI buffer integer 168435456 No

Expert

Option for expert options

integer

0

No

Development Use of development code integer 0 No

Manual

Files

Filenames used by GronOR are derived from a user-defined single root and optional

identifier calc

File Name Description Origin root_calc.inp Input file for GronOR root_calc.out Ourput file GronOR root.one One-electron integral file OpenMolcas & rdtraint root_nnn.two Two-electron file(s) OpenMolcas & rdtraint root.sym Molecular definition file OpenMolcas & rdtraint root_nnn.vec MO vector files(s) OpenMolcas & civec root_nnn.civ CI vector file(s) OpenMolcas & civec root_calc.day Dayfile GronOR root_calc.pro Progress file GronOR root_calc.tst Test file for automated testing GronOR root.log Log file GronOR gronor_nnn.dbg Debug file(s) GronOR Input Key-Value pair combinations on file root_calc.inp Keyword Description Format Default Required Size Number of MPI ranks integer 1 No per worker group Number of worker groups is calculated internally States Number of molecular integer <none> Yes base states Molecules Number of molecules integer 1 Yes Followed by two lines of base state numbers that combine to make system base states Spin Spin multiplicity integer 1 No Labels Flag to use integral labels integer 1 No 0: Use labels on integral file 1: Do not use integral labels If no labels are available, the option defaults to 1 MPS Number of accelerated integer 1 No ranks per node OMP Number OpenMP threads integer 1 No Applies to non-accelerated ranks only Solver Library solver options integer 1 0 1 0 No Acc SVD 0: no, 1: QR, 2: Jacobi Acc EVD 0: no, 1: QR, 2: Jacobi Non-acc SVD 0: no, 1: MKL Non-acc EVD 0: no, 1: MKL Tolerance Tolerance CUSOLVER real 1.0e-07 No Jacobi solvers Values for SVD and EVD Sweep Number Jacobi sweeps integer 15 15 No Values for SVD and EVD Threshold Threshold CI coefficients real 1.0d-10 No Ecorr Dynamic correlation real 0.0d0 No energy correction per state GNWeights Gallup-Norbeck weights integer 0 No 0: off 1: on Maxcib Dimension matrix list integer <none> No Program makes estimate Batch Number elements in a task integer 1 No Batched Single pass through integrals integer <none> No per task Print Print option integer 2 No 0: minimal input data and final resuls 2: default input data and final results Dayfile Percent complete written to integer 10 No separate dayfile Input for developers Key-Value pair combinations on file root_calc.inp Timings Wall clock timings analysis integer 0 No Progress Communication events integer 0 No written to a progress file 0: no progress file 1: matrix elements only 2: all communication events 3: as 1 but accumulated and file saved 4: as 2 but accumulated and file saved Test Flag to write test file integer 0 No Debug Debug output level integer 0 No One file written per rank MPIbuffer Size two-electron MPI buffer integer 168435456 No

Expert

Option for expert options

integer

0

No

Development Use of development code integer 0 No
GronOR
GronOR

Collaboration of the University of Groningen, Oak Ridge National Laboratory and University Rovira i Virgili