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vdW-DF type functionals: renaming, update of LDA functionals, some ne…

…w regtests (suggestion by Per Hyldgaard)
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juerghutter committed Sep 11, 2019
1 parent 7863fcd commit 834f4c2eb02d0f181ef17ea4acfa35c51a924bdb
@@ -11,8 +11,12 @@ dftd3_t12.inp 33 1.0E-14
dftd3_t13.inp 33 1.0E-14 -0.00045037056834
dftd3_t14.inp 33 1.0E-14 -0.00022349123009
#
argon01.inp 1 3e-13 -85.04629442522651
argon02.inp 1 2e-13 -85.20827670474657
argon03.inp 1 9e-14 -84.84223598446194
argon04.inp 1 2e-13 -84.50690854765938
argon-vdW-DF1.inp 1 3e-13 -85.01056741077615
argon-vdW-DF2.inp 1 2e-13 -85.17259771466482
argon-vdW-DF-cx.inp 1 2e-13 -84.51209337687460
argon-vdW-DF1-C09.inp 1 9e-14 -84.47124087399084
argon-vdW-DF-optB88.inp 1 2e-13 -84.80655410403895
argon-vdW-DF-optPBE.inp 1 2e-13 -84.80939078848478
argon-vdW-DF2-b86r.inp 1 2e-13 -84.59933848151860
argon-vdW-DF-cx0p.inp 1 2e-13 -42.28866253952499
#EOF
@@ -0,0 +1,58 @@
&GLOBAL
PROJECT argon
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 3
EPS_SCF 1.0e-6
&END SCF
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_LV_RPW86
&END LIBXC
&PW92
&END PW92
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
&NON_LOCAL
TYPE DRSLL
VERBOSE_OUTPUT
KERNEL_FILE_NAME vdW_kernel_table.dat
CUTOFF 100
&END NON_LOCAL
&END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.3 5.3 5.3
ALPHA_BETA_GAMMA 90 90 90
&END CELL
&COORD
SCALED .TRUE.
Ar 0.0 0.0 0.0
Ar 0.5 0.5 0.0
Ar 0.5 0.0 0.5
Ar 0.0 0.5 0.5
&END COORD
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH-q8
POTENTIAL GTH-PADE-q8
&END
&END SUBSYS
&END FORCE_EVAL
@@ -0,0 +1,73 @@
&GLOBAL
PROJECT argon
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 3
EPS_SCF 1.0e-6
&END SCF
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_LV_RPW86
SCALE 0.80
&END LIBXC
&PW92
&END PW92
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P FALSE
&END
&MEMORY
MAX_MEMORY 900
EPS_STORAGE_SCALING 0.1
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 2.0
T_C_G_DATA t_c_g.dat
&END
FRACTION 0.20
&END
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
&NON_LOCAL
TYPE DRSLL
VERBOSE_OUTPUT
KERNEL_FILE_NAME vdW_kernel_table.dat
CUTOFF 100
&END NON_LOCAL
&END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.3 15.3 15.3
ALPHA_BETA_GAMMA 90 90 90
PERIODIC NONE
&END CELL
&COORD
Ar 0.0 0.0 0.0
Ar 0.0 0.0 3.7
&END COORD
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH-q8
POTENTIAL GTH-PADE-q8
&END
&END SUBSYS
&END FORCE_EVAL
@@ -25,8 +25,8 @@
&LIBXC
FUNCTIONAL XC_GGA_X_OPTB88_VDW
&END LIBXC
&VWN
&END VWN
&PW92
&END PW92
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
@@ -0,0 +1,58 @@
&GLOBAL
PROJECT argon
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 3
EPS_SCF 1.0e-6
&END SCF
# optPBE-vdW Functional
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_OPTPBE_VDW
&END LIBXC
&PW92
&END PW92
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
&NON_LOCAL
TYPE DRSLL
VERBOSE_OUTPUT
KERNEL_FILE_NAME vdW_kernel_table.dat
&END NON_LOCAL
&END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.3 5.3 5.3
ALPHA_BETA_GAMMA 90 90 90
&END CELL
&COORD
SCALED .TRUE.
Ar 0.0 0.0 0.0
Ar 0.5 0.5 0.0
Ar 0.5 0.0 0.5
Ar 0.0 0.5 0.5
&END COORD
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH-q8
POTENTIAL GTH-PADE-q8
&END
&END SUBSYS
&END FORCE_EVAL
@@ -25,8 +25,8 @@
&LIBXC
FUNCTIONAL XC_GGA_X_C09X
&END LIBXC
&VWN
&END VWN
&PW92
&END PW92
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
@@ -25,8 +25,8 @@
PARAMETRIZATION revPBE
SCALE_C 0.0
&END PBE
&VWN
&END VWN
&PW92
&END PW92
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
@@ -0,0 +1,58 @@
&GLOBAL
PROJECT argon
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 3
EPS_SCF 1.0e-6
&END SCF
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_B86_R
&END LIBXC
&PW92
&END PW92
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
&NON_LOCAL
TYPE LMKLL
VERBOSE_OUTPUT
KERNEL_FILE_NAME vdW_kernel_table.dat
CUTOFF 100
&END NON_LOCAL
&END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.3 5.3 5.3
ALPHA_BETA_GAMMA 90 90 90
&END CELL
&COORD
SCALED .TRUE.
Ar 0.0 0.0 0.0
Ar 0.5 0.5 0.0
Ar 0.5 0.0 0.5
Ar 0.0 0.5 0.5
&END COORD
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH-q8
POTENTIAL GTH-PADE-q8
&END
&END SUBSYS
&END FORCE_EVAL
@@ -24,8 +24,8 @@
&LIBXC
FUNCTIONAL XC_GGA_X_RPW86
&END LIBXC
&VWN
&END VWN
&PW92
&END PW92
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL

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