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Fix remaining issues missing in patch file

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This commit is contained in:
Matthias Krack 2023-12-11 11:39:11 +01:00
parent e430776491
commit eb79250fa7
3 changed files with 88 additions and 96 deletions
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76
tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp
View file

@ -1,14 +1,13 @@
#CPQA DEPENDS CO.inp
&GLOBAL
PROJECT CO_xastpfh_gsot
IOLEVEL MEDIUM
RUN_TYPE ENERGY
PROJECT CO_xastpfh_gsot
IOLEVEL MEDIUM
RUN_TYPE ENERGY
&END
&FORCE_EVAL
METHOD Quickstep
&DFT
LSD
BASIS_SET_FILE_NAME ALL_BASIS_SETS
@ -29,18 +28,18 @@
LMAXN0 2
LMAXN1 6
ALPHA0_H 10
&END
&END
&MGRID
CUTOFF 50
NGRIDS 1
&END
&SCF
SCF_GUESS RESTART
EPS_SCF 5.E-7
EPS_DIIS 0.4
EPS_SCF 5.E-7
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 1
# ADDED_MOS 1 1
SCF_GUESS RESTART
# ADDED_MOS 1 1
&OT # OFF
PRECONDITIONER FULL_ALL
&END OT
@ -48,19 +47,18 @@
&TOTAL_DENSITIES MEDIUM
&END
&RESTART
FILENAME =RESTART
FILENAME =RESTART
&END
&END
&END SCF
&POISSON
POISSON_SOLVER MT
&MT
ALPHA 7.0
REL_CUTOFF 1.2
&END
PERIODIC NONE
&POISSON
POISSON_SOLVER MT
&MT
ALPHA 7.0
REL_CUTOFF 1.2
&END
PERIODIC NONE
&END POISSON
&XAS
&SCF
EPS_SCF 0.000001
@ -77,47 +75,43 @@
&LOCALIZE
&END
&PRINT
&PROGRAM_RUN_INFO
&END
&RESTART
&EACH
XAS_SCF 1
&END
&END
&XES_SPECTRUM
&END
&XAS_SPECTRUM
&END
&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
## &PRINT
## &MO
## EIGENVALUES
## OCCUPATION_NUMBERS
## &END
## &END
&END SECTION DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&KIND O
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
&COORD
C 0.000000 0.000000 -0.004108
O 0.000000 0.000000 1.132332

106
tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp
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@ -1,57 +1,57 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
AUTO_BASIS RI_HFX SMALL
LSD
&MGRID
CUTOFF 300
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 100
EPS_SCF 1.0E-07
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&RI
RI_FLAVOR RHO
EPS_FILTER 1.0E-11
&END
&MEMORY
MAX_MEMORY 10
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
PERIODIC NONE
&END CELL
&COORD
C 0.000000 0.000000 0.1581
H 0.000000 0.000000 -0.9487
&END COORD
&KIND H
BASIS_SET 6-31Gx
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET 6-31Gx
POTENTIAL ALL
&END KIND
&END SUBSYS
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
AUTO_BASIS RI_HFX SMALL
LSD
&MGRID
CUTOFF 300
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 100
EPS_SCF 1.0E-06
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&RI
RI_FLAVOR RHO
EPS_FILTER 1.0E-11
&END
&MEMORY
MAX_MEMORY 10
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
PERIODIC NONE
&END CELL
&COORD
C 0.000000 0.000000 0.1581
H 0.000000 0.000000 -0.9487
&END COORD
&KIND H
BASIS_SET 6-31Gx
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET 6-31Gx
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH-hfx-ri-rho
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
PROJECT CH-hfx-ri-rho
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

2
tests/QS/regtest-ot-1/TEST_FILES
View file

@ -15,8 +15,6 @@ H2O-OT-3.inp 1 7e-14
H2O-OT-4.inp 1 1e-13 -17.13983663796186
# restart, state selective
H2O-OT-5.inp 1 5e-14 -17.14028120016578
# SCF not converged
H2O-OT-6.inp 1 8e-13 -17.14023441038941
# LSD
H2-1.inp 1 4e-13 -0.81434928939885998
H2-2.inp 1 8e-13 -0.80551808334119002