[Patch] Unpaired_electron_population (Molds-dev) - MolDS

Dear colleagues

This is Okuyama.

I send patch files to impliment the unpaired electron population (UEP) 
and the input control to this mailing list.
The patch files are the following files:
     *calc_uep_without_opt_ctrl.patch
     *add_opt_ctrl.patch

calc_uep_without_opt_ctrl.patch adds source code to be available the 
unpaired electron population.
By appling this patch file, it's possible to calculate the unpaired 
electron population of excited states on each single atom in molecule.
Upto this implimentation, you can calculate the unpaired electron 
population of nth-excited states
by adding the follwing input:
     CIS
         mulliken n
     END
Next, the file, add_opt_ctrl.patch adds the input control of the 
unpaired electron population.
The input control executes the calculation of the UEP
when there is a keyword, 'unpaired_electron_population' in the CIS input.

*Procedure to apply the patch files to the MolDS
     Revision of the Molds is 1234
     In a directory, trunk,
     1. patch -p0 < calc_uep_without_opt_ctrl.patch
     2. patch -p2 < add_opt_ctrl.patch

*How to use the UEP calculation
Example) Calculation of the UEP of the m and n-th excited states
CIS
     ....
     mulliken m
     mulliken n
     unpaired_electron_population
     ....
END

I have made sure the following terms:
     * There are not segmentation fault and abort by executing all the 
test inputs.
     * The MolDS.out is created by executing make depend INTEL=64 && 
make INTEL=64
     * For all the test inputs including CIS keyword, I added the 
follwing keyword:
         CIS
             ....
             mulliken 2
             mulliken 3
             unpaired_electron_population
             ...
         END
       Under above condition, I make sure that there is no segmentation 
fault.

At last, in this implimentation, it will not calculate the UEP at the 
ground state.
The reason why the UEP at the ground state is zero and, therefore this 
calculation is nonsense.

Best regards.

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URL:        http://lists.sourceforge.jp/mailman/archives/molds-dev/attachments/20130104/ce956b15/attachment-0001.bin 

MolDS

[Molds-dev] [Patch] Unpaired_electron_population