TDDFT second derivatives
andres.ort...@epfl.ch
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ derivatives bigger than 2 not implemented *
* | *
* O/| *
* /| | *
* / \ xc/xc_xpbe_hole_t_c_lr.F:198 *
*******************************************************************************
However in my input i am not considering the PBE HOLE functional and I have included the derivatives. I.was wondering if this is an issue of the version 7?
best.
Andres
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_FUNCTIONAL
&PBE T
SCALE_X 7.5000000000000000E-01
SCALE_C 1.0000000000000000E+00
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 2.5000000000000000E-01
&SCREENING
EPS_SCHWARZ 9.9999999999999995E-07
SCREEN_ON_INITIAL_P F
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0000000000000000E+00
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
EPS_STORAGE_SCALING 1.0000000000000001E-01
MAX_MEMORY 120000
&END MEMORY
&END HF
&XC_GRID
XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd derivatives of the XC functional
&END XC_GRID
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
R_CUTOFF 1.0000000000000005E+01
TYPE DFTD3(BJ)
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE0
D3BJ_SCALING 1.000 0.4145 1.2177 4.8593
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
hut...@chem.uzh.ch
your &XC section works for me using the current trunk version.
I don't know if it's another part of your input or a recent fix
in the code that is responsible.
regards
Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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Date: 09/16/2020 12:26PM
Subject: [CP2K:13908] TDDFT second derivatives
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