theADCcode manual

This is a short tutorial on how to use theADCcode program.

General description

Available releases

Related projects and issues

Propagation of the FileTool's vector in time

Input

The following keywords are available in theADCcode.

&frontend (required)

• {guk | gus | molcas} (required)

  This section specifies the ab initio program which was used for calculation of the Hartree-Fock orbitals and molecular integrals.

&propagator (required)

• {ndadc3ip | ndadc3ap | adc2ipx | adc2dip | adc2pol | adcload} (required)

  Available ADC propagators.

  ndadc3ip - Third-order Non-Dyson ADC propagator for ionization potentials

  ndadc3ap - Third-order Non-Dyson ADC propagator for affinity potentials (not tested yet)

  adc2ipx - Second-order extended ADC propagator for ionization potentials

  adc2dip - Second-order ADC propagator for double ionization potentials

  adc2pol - Second-order ADC polarization propagator

  adcload - ADC matrix and transition amplitudes will be loaded from specified ADC_matrix and f_matrix files.

• sym {list of ints} (optional; default is all irreps)
• spin {list of ints} (required)

  Spin of the resulting states.

• ADC_matrix {filename} (optional; default is ADC_File)

  This keyword specifies path to the ADC matrix file. It can be used either for reading the matrix from file in case if $adcload$ keyword is used or for saving the ADC matrix to file if corresponding keyword in the saving section is specified. Files will be produced or loaded in the following format: "ADC_File_dia.$sym,ADC_File_off.$sym".

• f_matrix {filename} (optional; default is fmatrix)

  Path to the file with transition amplitudes vectors. This variable can be used either for reading the amplitudes from file or for saving them if necessary keyword is specified in the saving section. File will be produced or loaded in the following format "fmatrix.$sym".

&self-energy (required)

• {two | three | tplus | four | fplus | infinite | load} (required)

  Order of calculations for self-energy diagrams and density matrix.

  two, three, tplus, four, fplus - Calculations will be performed with Yasen self-energy code

  infinite - Constanti code will be used for calculations

  load - Sigma and rho matrices will be loaded from files specified by $sig_matrix$ and $rho_matrix$ keywords.

• sig_matrix {filename} (optional; default is sig_matrix)
• rho_matrix {filename} (optional; default is rho_matrix)

The following keywords are active only when $infinite$ self-energy method is chosen.

• SYMGRP {C1 | Cs | S2 | C2 | C2v | C2h | D2 | D2h } (required)
• IDIAGL {1 | 2} (optional; default is 1)

  Method of calculations for constanti.

• NROOP {int} (optional; default is 200)
• MAXIT {int} (optional; default is 30)
• AKRIT {double} (optional; default is 1.e-9)
• DEGEN {double} (optional; default is 5.0e-4)
• QKLFILE {filename} (optional; default is qklfile)
• SIGFILE {filename} (optional; default is sigfile)

&diagonalizer (optional)

• {full, lanczos} (required)
• iter {int} (required for lanczos case only)

  Number of Lanczos iterations. This keyword will be ignored in full diagonalization case. Lanczos iterations will be performed in band form. Thus the total dimension of the appearing Krylov subspace will be (number of iterations)*(size of the main block of ADC matrix).

• roots {list of ints} (optional) Usage: 1,2,3 - indicates that first, second and third roots are required; 8..15 - list of roots in the specified range will be used.

  This keyword must be specified if full Lanczos vectors are required or in case if some specified set of states needed in other sections of the code.

• evecs {filename} (optional; default is eigen_vectors)

&eigen (optional)

This section specifies printing parameters of the calculated eigenstates.

• ps {double in range [0.0; 100.0]} (optional; default is 0.01)

  Pole strength threshold.

• thresh {double in range [0.0; 100.0]} (optional; default is 0.0001)

  Component size threshold. Please note that in case of Lanczos diagonalizer in order to print contributions besides the main block, the eigenvectors must be reconstructed in the full form, i.e. $roots$ keyword must be specified.

&cap (optional)

• {full | subspace}
• boxx {double}
• boxy {double}
• boxz {double}
• nicap {int}
• ioffset {int}
• sicap {double}
• incr {exp | lin | pow}
• deltaeta {double}
• srcap {double}
• eadcmin {double}
• eadcmax {double}
• output {filename}

&popana (optional)

• {name_group} {list of atomic orbitals}

&dip (optional)

• nucl {double}
• dip_matrix {filename} (optional; default is D_File)

&propagation (optional)

This module is under construction now.

&savefiles (optional)

This section contains keywords for saving appropriate data during calculations. Please be very careful with specifying an appropriate files and folders. It will lead to the crash of the program if the required files exist already or if the specified directory was not created.

• ADC_matrix
• f_matrix
• evecs
• dip_matrix
• se_matrix

&cma (optional)

• {psi, rho (in development)} (required)

  Type of calculations.

• prop_vecs {filename} (required)

  Path to the file with either propagated vectors in the FileTool's format or time-dependent density matrix elements.

• z_axis {x|y|z}
• z_min {double}
• z_max {double}
• z_npts {int}
• Q_file {filename}