Input reference¶

Source revision 3db06be627eb1ca3c5d20c7428aa74380dfa705a

PyDuck command line¶

usage: PyDuck.py [-h] [--working_dir WORKING_DIR] -b BASIS -x XYZ [--bohr]
                 [--cartesian] [-c CHARGE] [-m MULTIPLICITY] [--print_2e]
                 [--formatted_2e] [--mmap_2e] [--aosym_2e] [-nc] [-dm]

This script is the main script of QuAcK, it is used to run the calculation. If
$QUACK_ROOT is not set, $QUACK_ROOT is replaced by the current directory.

options:
  -h, --help            show this help message and exit

Input files:
  --working_dir WORKING_DIR
                        Set a working directory to run the calculation. Default is
                        $QUACK_ROOT, if set, otherwise the current working directory
                        (./)
  -b BASIS, --basis BASIS
                        Name or path of the file containing the basis set information.
                        If the argument is not a filepath QuAcK searches in
                        WORKING_DIR/basis for a file matching the argument.
  -x XYZ, --xyz XYZ     Name of the file containing the nuclear coordinates in xyz
                        format in the WORKING_DIR/mol/ directory without the .xyz
                        extension.

Input format:
  --bohr                By default QuAcK assumes that the xyz files are in Angstrom.
                        Add this argument if your xyz file is in Bohr.
  --cartesian           Add this option if you want to use cartesian basis functions.

Molecule:
  -c CHARGE, --charge CHARGE
                        Total charge of the molecule. Specify negative charges with
                        "m" instead of the minus sign, for example m1 instead of -1.
                        Default is 0.
  -m MULTIPLICITY, --multiplicity MULTIPLICITY
                        Spin multiplicity. Default is 1 (singlet).

Electron integrals:
  --print_2e            If True, print ERIs to disk.
  --formatted_2e        Add this option if you want to print formatted ERIs.
  --mmap_2e             If True, avoid using DRAM when generating ERIs.
  --aosym_2e            If True, use 8-fold symmetry in ERIs.
  -nc, --no_cap         If true, no CAP integrals are calculated and stored.If the
                        python module pyopencap is not available, this is set
                        automatically true.

Molecular orbitals:
  -dm, --dump_molden    Dump a molden file with the molecular orbitals. If this is
                        true WriteMOs in the QuAcK options is automatically set to
                        true an the molecular orbitals are dumbed.

Set QUACK_ROOT before running PyDuck. The charge parser takes an integer, so use --charge=-1 for an anion.

input/methods¶

Shipped template input/methods.default

Fortran reader src/QuAcK/read_methods.f90

# RHF UHF GHF ROHF HFB cRHF cUHF eRHF scGHF
  F   F   F   F    F   F    F    F    F
# MP2 MP3
  F   F
# CCD pCCD DCD CCSD CCSD(T)
  F   F    F   F    F
# drCCD rCCD crCCD lCCD
  F     F    F     F
# CIS CIS(D) CID CISD FCI
  F   F      F   F    F
# phRPA phRPAx crRPA ppRPA BRPA
  F     F      F     F     F   
# OORPA
  F
# G0F2 evGF2 qsGF2 G0F3 evGF3 psdG0F3 scGF2
  F    F     F     F    F     F     F
# G0W0 evGW qsGW scGW
  F    F    F    F
# G0T0pp evGTpp qsGTpp ufG0T0pp
  F      F        F       F
# G0T0eh evGTeh qsGTeh
  F      F      F
# evParquet qsParquet GWParquet
  F         F         F
# IPEA-ADC2 IPEA-ADC3 SOSEX 2SOSEX G3W2 psdG3W2
  F         F         F     F      F    F
# ADC-GW ADC-2SOSEX ADC(3)-G3W2 ADC(3x)-G3W2 ADC-G3W2
  F      F          F           F            F
# FTDA FRPA
  F    F
# Rtest Utest Gtest
  F     F     F

input/options¶

Shipped template input/options.default

Fortran reader src/QuAcK/read_options.f90

# HF: maxSCF thresh    DIIS guess mix shift stab search aordm readFCIDUMP MOM WriteMOs
      256    0.0000001   5    1   0.0  0.0   F     F      F       F        F    F
# MP: reg
      F
# CC: maxSCF thresh  DIIS
      64     0.00001 5
# spin: TDA singlet triplet
         F     T      T
# RPA/MP2: CVS-Alpha CVS-Beta  FC-Alpha FC-Beta
               0         0          0      0
# OORPA:  maxIter thresh  dRPA state diagHess
          256     0.00001 T    0     T    
# GF: maxSCF thresh  DIIS lin eta renorm reg linDM restart_scGF2 verbose_scGF2
      256    0.00001 5    F   0.0 0      F   F     F         F
# GW: maxSCF thresh  DIIS lin eta TDA_W reg nfreqs shift linDM restart_scGW verbose_scGW adjust_mu_scGW change_sign_XoB
      256    0.00001 5    F   0.0 F     F   1      0.0   F     F            F            F              F
# GT: maxSCF thresh  DIIS lin eta TDA_T reg linDM
      256    0.00001 5    F   0.0 F     F   F
# ACFDT: AC Kx  XBS
         F  F   F
# BSE: phBSE phBSE2 ppBSE dBSE dTDA
       F     F      F     F    F
# HFB: temperature  sigma chem_pot_HF restart_HFB error_P
         0.05       1.0   F           F       F
# Parquet: TDAeh TDApp max_it_1b conv_1b max_it_2b conv_2b max_diis_1b max_diis_2b lin_parquet reg_1b reg_2b reg_PA
            T     T        1      0.01     1         0.01      1            1          F       1000.0 1000.0 T
# ADC: dyson diag_approx sig_inf lin reg eta
       T     F           F       F   F   0.0
# Ensemble: weight_N  N+1[for N-1 use F]
        0.00000   T
# Parquet self-energy: method(0=native,1=ADC)
                       0
# Faddeev: reference(0=HF,1=GW) pairs(0=bare,1=BSE,2=CCD) coupling(2=ADC2,3=ADC3,4=dressed,5=CCD) static3 external_GW Davidson n_IP_roots
           0 0 3 T F T 1