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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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DKHgrad failure #138

Closed jesusG-V closed 5 years ago

jesusG-V commented 5 years ago

Dear all,

I am trying a calculation using Douglas-Kroll Hamiltonian and I found a problem in the gradient subroutine. Sending the calculation without DKH, it works fine and a similar result is obtained using numerical gradients with DKH. However, when using analytical gradients, the results are not good... I just upload an example using mp2 in the HB r molecule.

In the zip, UI send the following data: mp2-cc -> No DKH result mp2-cc-dkh -> dkh with analytical gradients, the gradients in the x and y directions must be zero mp2-cc-dkh-num -> dkh with numerical gradients

mp2-cc.zip

shiozaki commented 5 years ago

Thanks for reporting this - I reproduced the error. Will take a look now.

shiozaki commented 5 years ago

Hi Jesus, thanks again for the report. I fixed it in the most recent commit to the master branch (the program was reading an uninitialized member variable that caused the issue). Please check out and see if it works. Cheers

jesusG-V commented 5 years ago

It works fine now.

Thanks a lot!!!