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General Relativistic Atomic Structure Package
# Summary I noticed that `rwfnestimate` and `rmcdhf` was producing a lot of NaNs when I was trying a simple helium calculation. I traced it back to `rnucleus` not handling...
Hi, When I was checking something in a .csum file, I noticed that it reported the grid parameters as the default ones. Since I'm doing calculations on bismuth, I use...
As noted. The actual error is: ```fortran grasp/src/lib/lib9290/iniest2.f90:82:23: 79 | CALL DCOPY (NS, VEC(NS*(J-1)+1), 1, BASIS(NCF*(J-1)+1), 1) | 2 ...... 82 | CALL DCOPY (NIV, EIGVAL, 1, BASIS(NIV*NCF+1), 1) |...
HI I have thw following in file grasp/src/lib/lib9290/iniest2.f90:82:23: 79 | CALL DCOPY (NS, VEC(NS*(J-1)+1), 1, BASIS(NCF*(J-1)+1), 1) | 2 ...... 82 | CALL DCOPY (NIV, EIGVAL, 1, BASIS(NIV*NCF+1), 1) |...
When the number of csf is large, such as in the millions, the performance of the computer is difficult to meet. Is there any way to continue calculating?
When conducting parallel computing for big data, there is an issue of "Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been...
When I run program--jj2lsj, it shows 'Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO'.How do I handle this issue?
When I used rcsfgenerate package for virtual excitation with many symmetries it gives more CSF than separating the same configuration with multiple symmetries, for example code: rcsfgenerate
In rmcdhf,what does ASF serial numbers need to be inputted based on?
Hi! I'm writing my master's thesis on the hyperfine structure of Bismuth, calculated using GRASP2018. Due to the size of Bi, I need to update the grid parameters RNT, H,...