GRASP Manual for Users
, Gediminas Gaigalas 2, Charlotte Froese Fischer 3,*, Jacek Bieroń 4,*, Ian P. Grant 5, Tomas Brage 6, Jörgen Ekman 1, Michel Godefroid 7, Jon Grumer 8, Jiguang Li 9 and Wenxian Li 10
Round 1
Reviewer 1 Report
Review for "GRASP Manual for Users"
The manuscript under consideration is a refined version of the current GRASP Manual, which can be found on the project webpage. The theory underlying the programs is discussed in a separate paper submitted to the same Special Issue of the journal. Thus, the manuscript mainly consists of practical aspects of working with the programs of the package.
The spectrum of covered topics ranges from the installing procedure and basics calculation runs to very particular examples including graphical analysis tools and advanced approaches dealing with possible convergence issues. Not only essential input files are listed, but also the outputs of the programs. The presentation is clear and well-structured.
This manuscript was originally planned to be one of the pillars of the Special Issue and should definitely be published.
The amendments below (mostly correcting misprints) might help authors to improve the manuscript:
(i) It seems that in the 9th affiliation "No.6 Huayuan Road, Haidian District, Beijing 100088, China", a university is missed.
(ii) l. 11477-11478, Figs. 4-5: Is it a square root of r given at the x-axis? If so, could it be indicated with a special symbol? Also, the units are missed (they can be added for example as \sqrt(r/a_0), where a_0 is the Bohr radius).
(iii) l.11679: The table produced by the rtabtransE1 program has no units indicated (for \Delta E and A values). (This is not a direct comment to the manuscript but to the program implementation) [cf. generated Table 8 at l. 13833, where units are explicitly indicated].
(iv) l. 11847, the caption of Table 5: The indicated lifetimes are likely in s, not in s^{-1}. Also the sentence before the table: "Transition rates for electric transitions entering the calculation of the lifetimes are in Babushkin (length) and Coulomb (velocity) gauges." might sound better as "Transition rates for electric transitions enter the calculation of the lifetimes are in Babushkin (length) and Coulomb (velocity) gauges."
(v) l. 12053, Table 6: Units (cm^-1) for energies might be indicated in the caption.
(vi) l. 12184: the presented number of digits for the parameters a and c is out of the real*8 accuracy range.
(vii) l.12687: Table 1 has a wrong number. If keeping this table numbered, the numeration of the next tables should the accordingly changed.
(viii) l. 13645: If no explicit number and table capture are presented, energy units can be indicated in the corresponding text.
(ix) l. 13796: energy units can be added in the caption of Table 7.
(x) l. 16233 units of δ<r^2> should be fm^2, not fm.
(xi) l. 16234: The units for the shift coefficients can be added.
Some misprints to correct are below:
"GNU Ocatve" (l.11847); "Ccalculations" (l.12060);
l. 17695: "either Thomas-Fermi och screened hydrogenic";
l. 12627: No comma needed after the formula;
l. 11211: M = s 1 + . . . + S N (last s should not be capitalized).
l. 9972: Figure 3. Radial density function D (r) for 1s^2 2s2 1^S_0 in Be I.
(2s2 --> 2s^2 )
Make sure that l. 16210 - 16220 will be correctly indicated in the final version of the manuscript.
Ref. 44 looks bad, a usual citation style should be used (R Myrnäs et al 1994 Phys. Scr. 49 429).
Author Response
Reviewer 1
We thank the reviewer for careful reading and valuable comments.
It seems that in the 9th affiliation "No.6 Huayuan Road, Haidian District, Beijing 100088, China", a university is missed.
Reply: there is no university involved and this is the correct affiliation
- 11477-11478, Figs. 4-5: Is it a square root of r given at the x-axis? If so, could it be indicated with a special symbol? Also, the units are missed (they can be added for example as \sqrt(r/a_0), where a_0 is the Bohr radius).
Reply: changed in the figure. Now it is \rho = r^{1/2} in units of a0^{1/2}
The program rwfnplot is changed accordingly and to be uploaded to GitHub
l.11679: The table produced by the rtabtransE1 program has no units indicated (for \Delta E and A values). (This is not a direct comment to the manuscript but to the program implementation) [cf. generated Table 8 at l. 13833, where units are explicitly indicated].
Reply: We have changed the table We have also changed the rtabtransE1 program and now the unit cm^{-1} for energy differences and s^{-1} for transition rates are added.
- iv) l. 11847, the caption of Table 5: The indicated lifetimes are likely in s, not in s^{-1}. Also the sentence before the table: "Transition rates for electric transitions entering the calculation of the lifetimes are in Babushkin (length) and Coulomb (velocity) gauges." might sound better as "Transition rates for electric transitions enter the calculation of the lifetimes are in Babushkin (length) and Coulomb (velocity) gauges."
Reply: Thank you very much for spotting this. We have corrected the Table as well as the code producing the Table. We have also changed the sentence according to the suggestion.
(v) l. 12053, Table 6: Units (cm^-1) for energies might be indicated in the caption.
Reply: We have added the unit cm^-1 for the energies.
(vi) l. 12184: the presented number of digits for the parameters a and c is out of the real*8 accuracy range.
Reply: these are the numbers produced by the code. We agree that it is unnecessary to keep all these numbers in the output and we may want to update the output to file at some point
(vii) l.12687: Table 1 has a wrong number. If keeping this table numbered, the numeration of the next tables should the accordingly changed.
Reply: thank you. Done
(viii) l. 13645: If no explicit number and table capture are presented, energy units can be indicated in the corresponding text.
Reply: units have been included in the table
(ix) l. 13796: energy units can be added in the caption of Table 7.
Reply: corrected
(x) l. 16233 units of δ<r^2> should be fm^2, not fm.
Reply: corrected
(xi) l. 16234: The units for the shift coefficients can be added.
Reply: units for the shift coefficients added
Some misprints to correct are below:
"GNU Ocatve" (l.11847); "Ccalculations" (l.12060);
l. 17695: "either Thomas-Fermi och screened hydrogenic";
l. 12627: No comma needed after the formula;
l. 11211: M = s 1 + . . . + S N (last s should not be capitalized).
l. 9972: Figure 3. Radial density function D (r) for 1s^2 2s2 1^S_0 in Be I.
(2s2 --> 2s^2 )
Reply: thank you for careful reading. All misprints corrected
Make sure that l. 16210 - 16220 will be correctly indicated in the final version of the manuscript.
Reply: dealt with
Ref. 44 looks bad, a usual citation style should be used (R Myrnäs et al 1994 Phys. Scr. 49 429).
Reply: now the correct reference style is used
Reviewer 2 Report
General Relativistic Atomic Structure Package (GRASP) is well known
software Fortran 95 package designed to calculate the electronic structure
of atoms, taking into account relativistic and quantum electrodynamic (QED)
effects with parallel computing using MPI. The GRASP package
consists of a number of application programs and plotting tools
to compute approximate relativistic wave functions, total and transition
energies, hyperfine structures (HFS), isotope shifts (IS), Lande g-factors,
transition probabilities, and etc. GRASP package is based on the
multiconfiguration Dirac-Hartree-Fock (MCDHF) method.
As far as I understand, this manuscript represents a detailed description
of the next version of GRASP package which can be downloaded from:
https://github.com/compas. The manuscript contains the manual which is of
great interest to a wide range of the GRASP package users.
In general, the manuscript is well organized, clearly written and contains
useful information about GRASP package, which can be of interest for the
research community. I believe that the paper reports a very good quality
description of the GRASP package. The paper definitely deserves
publication in the open access journal Atoms.
I have only one minor comment on the content of the paper. I think it would be useful to indicate in the abstract or in the introduction what is new compared to the previous version of GRASP2018 and the practical guide to GRASP2018.
Author Response
Reviewer 2
We thank the reviewer for careful reading and valuable comments.
I have only one minor comment on the content of the paper. I think it would be useful to indicate in the abstract or in the introduction what is new compared to the previous version of GRASP2018 and the practical guide to GRASP2018.
Reply: thank you for the comment. We specified that the current manual updates the previous practical guide to GRASP2018 in that it includes a description on how to handle also the latest application programs such as rdensity, coupling, hfszeeman95 and ris4.
