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Regtests for the extension to the XAS code, by Axel Erbing.

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@18515 bac0169d-1eea-4375-b5f6-f89d2ced9994
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Marcella Mauri-Iannuzzi
Marcella Mauri-Iannuzzi committed Jul 7, 2018
1 parent 282deac commit 15a5f3550eb1a74363bf9e3bca7cbe9887748bce
@@ -0,0 +1,135 @@
#CPQA DEPENDS CO.inp
&GLOBAL
PROJECT CH3SH_xastpfh_list
IOLEVEL MEDIUM
RUN_TYPE ENERGY
&END
&FORCE_EVAL
METHOD Quickstep
&DFT
LSD
BASIS_SET_FILE_NAME ALL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
RESTART_FILE_NAME CH3SH-RESTART
&XC
&XC_FUNCTIONAL PADE
&END
&END
&QS
METHOD GAPW
EPS_GVG 1.0E-8
EPS_PGF_ORB 1.0E-8
QUADRATURE GC_LOG
EPSFIT 1.E-4
EPSISO 1.0E-12
EPSRHO0 1.E-8
LMAXN0 2
LMAXN1 6
ALPHA0_H 10
&END
&MGRID
CUTOFF 50
NGRIDS 1
&END
&SCF
SCF_GUESS RESTART
EPS_SCF 5.E-7
EPS_DIIS 0.4
MAX_SCF 1
ADDED_MOS 1 1
&OT OFF
PRECONDITIONER FULL_ALL
&END OT
&PRINT
&TOTAL_DENSITIES MEDIUM
&END
&RESTART
FILENAME =RESTART
&END
&END
&END SCF
&POISSON
POISSON_SOLVER MT
&MT
ALPHA 7.0
REL_CUTOFF 1.2
&END
PERIODIC NONE
&END POISSON
&XAS
&SCF
EPS_SCF 0.000001
MAX_SCF 10
EPS_DIIS 0.4
&END
METHOD TP_FH
DIPOLE_FORM VELOCITY
STATE_SEARCH 8
ORBITAL_LIST 2 4
ADDED_MOS 20
&LOCALIZE
&END
&PRINT
&PROGRAM_RUN_INFO
&END
&RESTART
&EACH
XAS_SCF 1
&END
&END
&XES_SPECTRUM
&END
&XAS_SPECTRUM
&END
&END
&END
## &PRINT
## &MO
## EIGENVALUES
## OCCUPATION_NUMBERS
## &END
## &END
&END SECTION DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&KIND S
BASIS_SET 6-31G*
POTENTIAL ALL
LEBEDEV_GRID 50
RADIAL_GRID 100
&END
&KIND C
BASIS_SET 6-31G*
POTENTIAL ALL
LEBEDEV_GRID 50
RADIAL_GRID 100
&END
&KIND H
BASIS_SET 6-31G*
POTENTIAL ALL
LEBEDEV_GRID 50
RADIAL_GRID 100
&END
&COORD
S 0.9238500982 -0.5377228792 -0.1750956230
C -0.8404956281 -0.0171339884 -0.1881274541
H 1.4120195367 0.5663886053 0.4235650274
H -0.9839763436 0.8733189771 -0.8026085967
H -1.3992748140 -0.8460720835 -0.6269904043
H -1.2058329252 0.1580376693 0.8254678046
&END
&END SUBSYS
&END FORCE_EVAL
@@ -0,0 +1,137 @@
#CPQA DEPENDS CO.inp
&GLOBAL
PROJECT CH3SH_xastpfh_overlap
IOLEVEL MEDIUM
RUN_TYPE ENERGY
&END
&FORCE_EVAL
METHOD Quickstep
&DFT
LSD
BASIS_SET_FILE_NAME ALL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
RESTART_FILE_NAME CH3SH-RESTART
&XC
&XC_FUNCTIONAL PADE
&END
&END
&QS
METHOD GAPW
EPS_GVG 1.0E-8
EPS_PGF_ORB 1.0E-8
QUADRATURE GC_LOG
EPSFIT 1.E-4
EPSISO 1.0E-12
EPSRHO0 1.E-8
LMAXN0 2
LMAXN1 6
ALPHA0_H 10
&END
&MGRID
CUTOFF 50
NGRIDS 1
&END
&SCF
SCF_GUESS RESTART
EPS_SCF 5.E-7
EPS_DIIS 0.4
MAX_SCF 1
ADDED_MOS 1 1
&OT OFF
PRECONDITIONER FULL_ALL
&END OT
&PRINT
&TOTAL_DENSITIES MEDIUM
&END
&RESTART
FILENAME =RESTART
&END
&END
&END SCF
&POISSON
POISSON_SOLVER MT
&MT
ALPHA 7.0
REL_CUTOFF 1.2
&END
PERIODIC NONE
&END POISSON
&XAS
&SCF
EPS_SCF 0.000001
MAX_SCF 10
EPS_DIIS 0.4
&END
METHOD TP_FH
DIPOLE_FORM VELOCITY
STATE_SEARCH 8
## ORBITAL_LIST 2 4
STATE_TYPE 2P
OVERLAP_THRESHOLD 0.5
ADDED_MOS 20
&LOCALIZE
&END
&PRINT
&PROGRAM_RUN_INFO
&END
&RESTART
&EACH
XAS_SCF 1
&END
&END
&XES_SPECTRUM
&END
&XAS_SPECTRUM
&END
&END
&END
## &PRINT
## &MO
## EIGENVALUES
## OCCUPATION_NUMBERS
## &END
## &END
&END SECTION DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&KIND S
BASIS_SET 6-31G*
POTENTIAL ALL
LEBEDEV_GRID 50
RADIAL_GRID 100
&END
&KIND C
BASIS_SET 6-31G*
POTENTIAL ALL
LEBEDEV_GRID 50
RADIAL_GRID 100
&END
&KIND H
BASIS_SET 6-31G*
POTENTIAL ALL
LEBEDEV_GRID 50
RADIAL_GRID 100
&END
&COORD
S 0.9238500982 -0.5377228792 -0.1750956230
C -0.8404956281 -0.0171339884 -0.1881274541
H 1.4120195367 0.5663886053 0.4235650274
H -0.9839763436 0.8733189771 -0.8026085967
H -1.3992748140 -0.8460720835 -0.6269904043
H -1.2058329252 0.1580376693 0.8254678046
&END
&END SUBSYS
&END FORCE_EVAL
@@ -9,6 +9,10 @@ CO.inp 1 8e-14 -
CO_xastphh.inp 1 1e-13 -100.25171072119252
CO_xastphh_r.inp 1 1e-13 -90.51322995242667
CO_xastpfh.inp 1 6e-14 -79.09997117400218
# multiple initial state
CH3SH_xastpfh_overlap.inp 1 1e-13 -426.9909632039014865
# choice of initial state from input
CH3SH_xastpfh_list.inp 1 1e-13 -428.3478480814661965
# density mixing
c8_pmix_gapw_all.inp 1 4e-04 -302.63376760933824
c8_pmix_gapw_all_xashh.inp 1 1e-04 -297.77088288250752

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