problems with StructureMBPT

[kdere]

I am in the process of learning how to use fac.StructureMBT in pfac with a single processor
my version of FAC is dated 2025 December 30 from my fork
I start with lithium-like iron and could include the n=2, 3, 4, 5 levels
I am now working the be sequence. I can include the n=2, 3 levels but when I try to include the n=4 level as well
fac.StructureMBPT (first form) stops but does not crash. It produces the following two files:
rw-r--r--. 1 ken ken 14628 Mar 9 13:21 mbpt_234_tot.h
-rw-r--r--. 1 ken ken 0 Mar 9 13:21 mbpt_234_b.h
as expected but one is empty and that is all it does.

here is the relevant part of the code for Z=30 and kmax = 4

```

fac.Reinit(0)

n2 = 'n2'
config_n2 = '2*2'
n3 = 'n3'
config_n3 = '2*1 3*1'
n4 = 'n4'
config_n4 = '2*1 4*1'

fac.SetAtom(element)

1s shell is closed

fac.Closed('1s')

fac.Config(config_n2, group=n2) 
fac.Config(config_n3, group=n3) 
fac.Config(config_n4, group=n4) 

solve the structure problem

fac.ConfigEnergy(0)
    
fac.OptimizeRadial([n2,  n3,  n4])

try the next

fac.OptimizeRadial([n2])

fac.ConfigEnergy(1)
g = [n2, n3,  n4]

efn hfn g kmax n1 n1 n0

kmax is the maximum orbital quantum number of the virtual states

n1 and n2 are two list of grids of principle quantumn numbers for the virtual states

n1 is used for one-electron excitations and the first electron of the double excitation

n2 is the grid for the second electron of the double excitation

n0 is the number of configuration groups in g to be included in the MBPT calculation

efn hfn g kmax n1 n1 n0

n1 = [2]
n2 = [2]
n0 = len(g)

bname = '%s_234_mbpt_lev.b'%(myIon)

print('bname:  %s'%(bname))

fac.StructureMBPT(bname, ['mbpt_234_b.h','mbpt_234_tot.h'], g, kmax, n1, n2, n0) # First form

fac.StructureMBPT(bname, 'mbpt_234_tot.h', ['mbpt_234_b.h'], g, n0 ) # third form

Any help would be appreciated


-

[mira42780534]

Hi @kdere,

If your job involves a lot of calculations, it may appear to have stopped, but it's actually still running. You might need to check the CPU usage.
The empty file is created at the start of the fac.StructureMBPT, and the data is written to that file after the fac.StructureMBPT is complete.

[kdere]

Hi,
I have checked the cpu usage and there is an initial quick burst then usage toes to about 1-2 %.
I am not doing a lot of calculations and I do give it some time to do something.

thanks