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I am trying to extract the AO calculation data from QP2 for use with another code. I have set the write flag for both io_ao_integrals_overlap and io_ao_one_e_integrals and I see that they are being written in a .gz file in the ezfio directory. I have also generated FCIDUMP files using qp_run fcidump. I also saved the 2-electron integrals but I am not sure whether you use 'physicist' or 'chemist' notation (need this for unpacking 8-fold symmetry). I know chemist notation is the default for FCIDUMP files but wanted to make sure.
My biggest issue is that I am getting the wrong dimensions on some files, particularly the AO overlap files. For a n_basis calculation, I get n_basis+1 overlaps and 1-electron (core) hamiltonians. I am not sure what is happening there. I noticed that this only happens for some (typically larger) calculations. For example, a C calculation in 6-31g basis yields the correct dimensions but the same calculation in cc-pvdz has one extra basis. Furthermore, I noticed that some of my overlap coefficients were greater than one - is this correct? I have attached an example folder where this has happened. be.tgz
I also wanted to ensure that all these files were being written in the same (AO) basis - could you please confirm if this is indeed the case?
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Hello @scemama,
I am trying to extract the AO calculation data from
QP2
for use with another code. I have set the write flag for bothio_ao_integrals_overlap
andio_ao_one_e_integrals
and I see that they are being written in a .gz file in the ezfio directory. I have also generatedFCIDUMP
files usingqp_run fcidump
. I also saved the 2-electron integrals but I am not sure whether you use 'physicist' or 'chemist' notation (need this for unpacking 8-fold symmetry). I know chemist notation is the default for FCIDUMP files but wanted to make sure.My biggest issue is that I am getting the wrong dimensions on some files, particularly the AO overlap files. For a
n_basis
calculation, I getn_basis+1
overlaps and 1-electron (core) hamiltonians. I am not sure what is happening there. I noticed that this only happens for some (typically larger) calculations. For example, a C calculation in 6-31g basis yields the correct dimensions but the same calculation in cc-pvdz has one extra basis. Furthermore, I noticed that some of my overlap coefficients were greater than one - is this correct? I have attached an example folder where this has happened. be.tgzI also wanted to ensure that all these files were being written in the same (AO) basis - could you please confirm if this is indeed the case?
Respectfully,
Mark
Munyi
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