RELADC & LANCZOS¶
This section lists the available keywords for RELADC and the closely connected iterative LANCZOS diagonalizer in the new input format maintained in DIRAC.
If you want to perform RELADC/LANCZOS calculations for the one- and two-particle propagator you invoke both by setting the .RELADC keyword in the **WAVE FUNCTION Section.
The RELADC/LANCZOS calculation is then individually controlled in the **RELADC and **LANCZOS input sections.
*RELADC¶
.DOSIPS¶
Do Single Ionization Potentials. If you intend to do single ionization spectra calculations then set this keyword. Closely related to SIP calculations is the keyword
.ADCLEVEL¶
Here you determine the perturbational order for a SIP calculation.
ADCLEVEL = 1 strict second order
ADCLEVEL = 2 extended second order
ADCLEVEL = 3 third order + constant diagrams
Default:
ADCLEVEL = 3 (including constant diagrams)
Input example:
.ADCLEVEL
2
.SIPREPS¶
Integer array of length 32. Specifies the symmetries of the one-hole final states (SIP) to be calculated. If you do not enter this array all symmetries are checked for possible final states and those are calculated in the respective perturbational order. You can also specify symmetries individually if you are interested only in a few by listing the number of requested symmetries followed by the individual irrep numbers.
Default:
SIPREPS(1:32) = 0 (no symmetries preselected, all are calculated)
Input example:
.SIPREPS
8
1,3,5,7,17,19,21,23
.READQKL¶
Read back previously calculated constant diagrams in SIP runs. This is a restart option to avoid the most time consuming step in SIP runs. The constant diagrams for all symmetries are stored in the file QKLVAL.
.NOCONS¶
Block calculation of constant diagrams in third-order SIP calculations. ADC is still executed up to third order but in the hole/hole block the (time consuming) constant diagrams are omitted. Skipping constant diagrams reduces accuracy but increases speed considerably. Not recommended for production runs.
.VCONV¶
Determines convergence of the inverse iteration in the calculation of the constant diagrams. If these iterations take much time you can reduce tightness by setting VCONV to 1.0E-05, 1.0E-04 asf. Check accuracy of results when you activate this option.
Default:
VCONV=1.0E-06
Input example:
.VCONV
1.0E-04
.DOADCP¶
Execute automatic eigenvector population analysis. Requires the activation of long eigenvector calculation via .SIPEIGV. The final states which are represented by the ADC eigenvectors are analyzed with respect to atomic contributions to individual states. Can be further processed by GNUPLOT (this module is work in progress and will be finished soon).
.DOFULL¶
Lanczos is automatically invoked when RELADC is active. If you want to invoke an additional full diagonalizer set this keyword. Attention: ADC matrices can become very large. A full diagonalization is therefore supported only for matrix dimensions up to 5000 x 5000 and is useful for test purposes only.
.DODIPS¶
Do Double Ionization Potentials. If you intend to do double ionization spectra calculations then set this keyword. The keyword .ADCLEVEL does not apply to DIP runs because the perturbational order is set fixed to ‘extended second order’.
Default:
DODIPS = F
.DIPREPS¶
Integer array of length 32. Specifies the symmetries of the two-hole final states (DIP) to be calculated. If you do not enter this array all symmetries are checked for possible final states and those are calculated in the respective perturbational order. You can also specify symmetries individually if you are interested only in a few. Input is analogous to SIPREPS.
Default:
DIPREPS(1:32) = 0 (no symmetries preselected, all are calculated)
.ADCTHR¶
In DIP calculations only matrix elements whose amount is larger than ADCTHR will be written to disk. This is due to the large matrices occurring in DIP runs. Tests have shown that you can reduce matrix size by a factor of two setting ADCTHR to 1.0E-05 with an accuracy loss in the meV region. Perform accuracy tests for production runs since the behavior is system-dependent.
Default:
ADCTHR = 0.0 (all nonzero matrix elements are written to disk)
Input example:
.ADCTHR
1.0E-05
*LANCZOS¶
Once the ADC matrices are stored in packed form on disk they are diagonalized by the iterative Lanczos algorithm. The spectral information is written to the files SSPEC.#irrep (SIPs) and DSPEC.#irrep (DIPs). Hereby the ionization potential, the pole strength and the error estimate are written in a line terminated by the ‘@’ for grep purposes. Immediately after this line follows the (indented) configuration information belonging to this final state. This is imaginable as a one-hole or two-hole Slater-determinant forming this state in zeroth order. Strictly speaking, the configuration coefficients refer to the intermediate state basis.
.SIPITER, .DIPITER¶
Determines the number of Lanczos iterations in a SIP or DIP calculation for all symmetries. There is no need to specify the number of iterations per symmetry because the convergence behaviour is similar within a specific ionization class. However, DIP calculations can require substantially more iterations for a comparable accuracy. Due to the iterative nature of the Lanczos diagonalizer the edge values converge very fast and some may be reproduced if SIPITER or DIPITER are set to high values. These reproduced eigenvalues are spurious and will be projected out from the final result. If one observes very many spurious solutions (mainly in the SIP case) it is recommended to reduce SIPITER accordingly.
Default:
SIPITER = 500, DIPITER = 500.
Input example:
.SIPITER
1000
.DIPITER
2500
.SIPPRNT, .DIPPRNT¶
Real values. These two variables only control screen output of the calculated eigenvalues and have no influence on the results in the (DS)SPEC files. You can enter the threshold in eV up to which computed IPs (SIPs or DIPs) will be printed on screen. Sometimes one is only interested in a few lowest IPs and the screen output suffices.
Default:
SIPPRNT = 50.0, DIPPRNT = 50.0.
Input example:
.SIPPRNT
20.0
.DIPPRNT
100.0
.SIPEIGV¶
Integer array of length 32. For each chosen symmetry given in SIPREPS you specify here the number of requested long eigenvectors in the same order of symmetries. No long eigenvectors are calculated by default because the 1h components normally provide enough first information. The calculation of long eigenvectors invokes a second Lanczos run and is therefore a bit time consuming.
Default:
SIPEIGV(1:32) = 0 (no eigenvectors calculated)
Input example:
.SIPEIGV
5
20,20,30,30,10
If you have given explicit symmetries in SIPREPS according to
.SIPREPS
8
1,3,5,7,17,19,21,23
then 20 eigenvectors are calculated for irrep 1, 20 for 3, 30 for 5, 30 for 7, 10 for 17 and none for the remaining symmetries.
.DIPEIGV¶
Everything that is mentioned in .SIPEIGV refers here to the eigenvectors for the doubly ionized final states. Same default and same input with reference to the DIPREPS array, of course.
.DOINCORE¶
This keyword activates an incore Lanczos diagonalization. If you run jobs on machines with large core memory you can speed up the diagonalization considerably by transferring large parts of the ADC matrix to memory. This is especially noticeable in DIP jobs because the matrices are much larger than in the single ionization case. Attention: Be aware that the operating system allows you to allocate as much memory as you want. If there is not enough physical memory the OS starts to swap portions of the memory to disk. You have to avoid this situation since your job will not terminate in time. Check carefully that the memory you request is physically available! In later realizations the amount of physically available memory will be checked by the program itself.
