[CP2K-user] MIX_CL_TRUNC + ADMM in cp2k development branch

[Nicholas Winner]

Hello all,

I need to make use of range separated hybrid functionals for periodic 
systems, so I have pulled the latest development version of cp2k from 
github which adds this support to admm module (in hfx_admm_utils.F).

To the best of my knowledge, I have implemented it correctly, but the 
difference in final energy between PBE0 and MIX_CL_TRUNC is ~7 Ha, which 
seems rather large. When going from GGA -> PBE0 the energy difference <1 
Ha. Obviously there should be some change when changing the interaction 
potential, but this has me considered.

*GGA: * ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             
-983.840366364871670 *PBE0* : ENERGY| Total FORCE_EVAL ( QS ) energy 
(a.u.):             -983.680119471562080
*MIX_CL_TRUNC*: ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:    
-974.290021294811368

Here is the XC section I am using to activate MIX_CL_TRUNC with ADMM. Can 
someone please sanity check and tell me if this is appropriate? 

                &XC

                        &XC_FUNCTIONAL PBE

                                &PBE

                                        PARAMETRIZATION ORIG

                                        SCALE_C 1

                                        SCALE_X 0.665 # 1 - alpha - beta

                                &END PBE

                        &END XC_FUNCTIONAL

                        &HF

                                FRACTION 1

                                &SCREENING

                                        EPS_SCHWARZ 1e-07

                                        EPS_SCHWARZ_FORCES 1e-06

                                        SCREEN_ON_INITIAL_P True

                                        SCREEN_P_FORCES True

                                &END SCREENING

                                &INTERACTION_POTENTIAL

                                        POTENTIAL_TYPE MIX_CL_TRUNC

                                        CUTOFF_RADIUS 1.8

                                        T_C_G_DATA t_c_g.dat

                                        SCALE_LONGRANGE 0.085 # alpha

                                        SCALE_COULOMB 0.25 # beta

                                        OMEGA 0.94486

                                &END INTERACTION_POTENTIAL

                                &LOAD_BALANCE

                                        RANDOMIZE True

                                &END LOAD_BALANCE

                                &MEMORY

                                        EPS_STORAGE_SCALING 0.1

                                        MAX_MEMORY 2000

                                &END MEMORY

                        &END HF

                &END XC
Best,
Nicholas Winner
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