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Ole Schütt 2023-12-18 20:55:03 +01:00 • committed by Ole Schütt
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commit 2b6ea54d62
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216
benchmarks/Fayalite-FIST/fayalite.inp
View file

@ -1,116 +1,9 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT_NAME fayalite_pedone_md
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD FIST
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
&CHARGE
ATOM Fe
CHARGE 1.2
&END CHARGE
&CHARGE
ATOM Si
CHARGE 2.4
&END CHARGE
&CHARGE
ATOM O
CHARGE -1.2
&END CHARGE
IGNORE_MISSING_CRITICAL_PARAMS
&NONBONDED
&GENPOT
ATOMS Fe O
FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
PARAMETERS D A R C
RCUT 5.5
VALUES 0.078171 1.822638 2.658163 2.0
UNITS eV angstrom^-1 angstrom eV*angstrom^12
VARIABLES X
&END GENPOT
&GENPOT
ATOMS Si O
FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
PARAMETERS D A R C
RCUT 5.5
VALUES 0.340554 2.006700 2.100000 1.0
UNITS eV angstrom^-1 angstrom eV*angstrom^12
VARIABLES X
&END GENPOT
&GENPOT
ATOMS O O
FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
PARAMETERS D A R C
RCUT 5.5
VALUES 0.042395 1.379316 3.618701 22.0
UNITS eV angstrom^-1 angstrom eV*angstrom^12
VARIABLES X
&END GENPOT
&END NONBONDED
&SPLINE
EMAX_SPLINE [eV] 100
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX 15 33 19
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
ABC 4.8195 10.4788 6.0873
MULTIPLE_UNIT_CELL 10 10 10
&END CELL
&TOPOLOGY
MULTIPLE_UNIT_CELL 10 10 10
&END TOPOLOGY
&COORD
SCALED
! Fe1 and symmetric images
Fe 0.0 0.0 0.0
Fe 0.5 0.5 0.5
Fe 0.0 0.0 0.5
Fe 0.5 0.5 0.0
! Fe2
Fe 0.98598 0.28026 0.25
Fe 0.51402 0.78026 0.25
Fe 0.01402 0.71974 0.75
Fe 0.48698 0.21974 0.75
! Si
Si 0.43122 0.09765 0.25
Si 0.06878 0.59765 0.25
Si 0.56878 0.90235 0.75
Si 0.93122 0.40235 0.75
! O1
O 0.76814 0.09217 0.25
O 0.73186 0.59217 0.25
O 0.23186 0.90783 0.75
O 0.26814 0.40783 0.75
! O2
O 0.20895 0.45365 0.25
O 0.29015 0.95365 0.25
O 0.79105 0.54635 0.75
O 0.70895 0.04635 0.75
! O3 (8 symmetric images)
O 0.28897 0.16563 0.03643
O 0.21103 0.66563 0.46357
O 0.71103 0.83437 0.53643
O 0.78897 0.33437 0.96357
O 0.71103 0.83437 0.96357
O 0.78897 0.33437 0.53643
O 0.28897 0.16563 0.46357
O 0.21103 0.66563 0.03643
&END COORD
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NPT_I
@ -118,7 +11,7 @@
TEMPERATURE 300
TIMESTEP 2.0
&BAROSTAT
PRESSURE 1.0
PRESSURE 1.0
&END BAROSTAT
&THERMOSTAT
&NOSE
@ -127,3 +20,108 @@
&END MD
&END MOTION
&FORCE_EVAL
METHOD FIST
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
IGNORE_MISSING_CRITICAL_PARAMS
&CHARGE
ATOM Fe
CHARGE 1.2
&END CHARGE
&CHARGE
ATOM Si
CHARGE 2.4
&END CHARGE
&CHARGE
ATOM O
CHARGE -1.2
&END CHARGE
&NONBONDED
&GENPOT
ATOMS Fe O
FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
PARAMETERS D A R C
RCUT 5.5
UNITS eV angstrom^-1 angstrom eV*angstrom^12
VALUES 0.078171 1.822638 2.658163 2.0
VARIABLES X
&END GENPOT
&GENPOT
ATOMS Si O
FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
PARAMETERS D A R C
RCUT 5.5
UNITS eV angstrom^-1 angstrom eV*angstrom^12
VALUES 0.340554 2.006700 2.100000 1.0
VARIABLES X
&END GENPOT
&GENPOT
ATOMS O O
FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
PARAMETERS D A R C
RCUT 5.5
UNITS eV angstrom^-1 angstrom eV*angstrom^12
VALUES 0.042395 1.379316 3.618701 22.0
VARIABLES X
&END GENPOT
&END NONBONDED
&SPLINE
EMAX_SPLINE [eV] 100
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX 15 33 19
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
ABC 4.8195 10.4788 6.0873
MULTIPLE_UNIT_CELL 10 10 10
&END CELL
&COORD
SCALED
! Fe1 and symmetric images
Fe 0.0 0.0 0.0
Fe 0.5 0.5 0.5
Fe 0.0 0.0 0.5
Fe 0.5 0.5 0.0
! Fe2
Fe 0.98598 0.28026 0.25
Fe 0.51402 0.78026 0.25
Fe 0.01402 0.71974 0.75
Fe 0.48698 0.21974 0.75
! Si
Si 0.43122 0.09765 0.25
Si 0.06878 0.59765 0.25
Si 0.56878 0.90235 0.75
Si 0.93122 0.40235 0.75
! O1
O 0.76814 0.09217 0.25
O 0.73186 0.59217 0.25
O 0.23186 0.90783 0.75
O 0.26814 0.40783 0.75
! O2
O 0.20895 0.45365 0.25
O 0.29015 0.95365 0.25
O 0.79105 0.54635 0.75
O 0.70895 0.04635 0.75
! O3 (8 symmetric images)
O 0.28897 0.16563 0.03643
O 0.21103 0.66563 0.46357
O 0.71103 0.83437 0.53643
O 0.78897 0.33437 0.96357
O 0.71103 0.83437 0.96357
O 0.78897 0.33437 0.53643
O 0.28897 0.16563 0.46357
O 0.21103 0.66563 0.03643
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL 10 10 10
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

203
benchmarks/QMMM_CBD_PHY/CBD_PHY.inp
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@ -1,53 +1,104 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT force-opt-qmmm
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
CHARGE 1
MULTIPLICITY 1
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 400
COMMENSURATE
CUTOFF 400
&END MGRID
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
SCF_GUESS RESTART
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-6
MAX_SCF 300
&OT T
MINIMIZER DIIS
STEPSIZE 1.4999999999999999E-01
PRECONDITIONER FULL_ALL
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
STEPSIZE 1.4999999999999999E-01
&END OT
&END SCF
&XC ! Parameters needed to compute the electronic exchange potential
&XC ! Parameters needed to compute the electronic exchange potential
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
&END QS
&END DFT
&QMMM ! This defines the QS cell in the QMMM calc
&MM
&FORCEFIELD
DO_NONBONDED .TRUE.
EI_SCALE14 1.0
PARMTYPE AMBER
PARM_FILE_NAME CBD_PHY.prmtop
VDW_SCALE14 1.0
&SPLINE
EMAX_SPLINE 1.0E14
RCUT_NB [angstrom] 12
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
ALPHA .40
EWALD_TYPE SPME
GMAX 80
&END EWALD
&END POISSON
&PRINT
# &FF_INFO OFF
# &END FF_INFO
&END PRINT
&END MM
&QMMM ! This defines the QS cell in the QMMM calc
ECOUPL GAUSS
USE_GEEP_LIB 15
&CELL
ABC 25 25 25
PERIODIC XYZ
&END CELL
ECOUPL GAUSS
USE_GEEP_LIB 15
&PERIODIC # apply periodic potential
&LINK ! !Separate link for each cut atom bond
LINK_TYPE IMOMM
MM_INDEX 550
QMMM_SCALE_FACTOR 0
QM_INDEX 7953
QM_KIND H
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 7978
QMMM_SCALE_FACTOR 0
QM_INDEX 7984
QM_KIND H
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 7972
QMMM_SCALE_FACTOR 0
QM_INDEX 7987
QM_KIND H
&END LINK
&PERIODIC # apply periodic potential
#turn on/off coupling/recoupling of the QM multipole
&MULTIPOLE ON
&END
&END MULTIPOLE
&END PERIODIC
&QM_KIND O
MM_INDEX 7922 7947
@ -61,99 +112,41 @@
&QM_KIND H
MM_INDEX 7914 7917 7921 7924 7927 7932 7935 7940 7943 7949 7951 7952 7954 7955 7957 7958 7959 7961 7962 7963 7965 7966 7967 7969 7970 7971 7985 7986 7988 7989
&END QM_KIND
&LINK ! !Separate link for each cut atom bond
QM_KIND H
MM_INDEX 550
QM_INDEX 7953
LINK_TYPE IMOMM
QMMM_SCALE_FACTOR 0
&END LINK
&LINK
QM_KIND H
MM_INDEX 7978
QM_INDEX 7984
LINK_TYPE IMOMM
QMMM_SCALE_FACTOR 0
&END LINK
&LINK
QM_KIND H
MM_INDEX 7972
QM_INDEX 7987
LINK_TYPE IMOMM
QMMM_SCALE_FACTOR 0
&END LINK
&END QMMM
&MM
&FORCEFIELD
PARMTYPE AMBER
DO_NONBONDED .TRUE.
PARM_FILE_NAME CBD_PHY.prmtop
EI_SCALE14 1.0
VDW_SCALE14 1.0
&SPLINE
EMAX_SPLINE 1.0E14
RCUT_NB [angstrom] 12
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE SPME
ALPHA .40
GMAX 80
&END EWALD
&END POISSON
&PRINT
# &FF_INFO OFF
# &END FF_INFO
&END PRINT
&END MM
&SUBSYS
&CELL
ABC 119.004 119.004 119.004
# PERIODIC XYZ
ABC 119.004 119.004 119.004
# PERIODIC XYZ
ALPHA_BETA_GAMMA 90 90 90
&END CELL
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT H
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT C
POTENTIAL GTH-PBE-q4
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT N
POTENTIAL GTH-PBE-q5
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT O
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
CONN_FILE_FORMAT AMBER
CONN_FILE_NAME CBD_PHY.prmtop
COORD_FILE_FORMAT PDB
COORD_FILE_NAME CBD_PHY.pdb
&CENTER_COORDINATES
CENTER_POINT 9.5 11.7 15.3
CENTER_POINT 9.5 11.7 15.3
&END CENTER_COORDINATES
&END TOPOLOGY
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND N
ELEMENT N
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION

173
benchmarks/QMMM_ClC/ClC-19.inp
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@ -1,54 +1,90 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT CIC
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
CHARGE 1
MULTIPLICITY 1
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 400
COMMENSURATE
CUTOFF 400
&END MGRID
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
SCF_GUESS RESTART
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-6
MAX_SCF 300
&OT T
MINIMIZER DIIS
STEPSIZE 1.4999999999999999E-01
PRECONDITIONER FULL_ALL
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
STEPSIZE 1.4999999999999999E-01
&END OT
&END SCF
&XC ! Parameters needed to compute the electronic exchange potential
&XC ! Parameters needed to compute the electronic exchange potential
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
&END QS
&END DFT
&QMMM ! This defines the QS cell in the QMMM calc
&MM
&FORCEFIELD
DO_NONBONDED .TRUE.
EI_SCALE14 1.0
PARMTYPE AMBER
PARM_FILE_NAME ClC.prmtop
VDW_SCALE14 1.0
&SPLINE
EMAX_SPLINE 1.0E14
RCUT_NB [angstrom] 12
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
ALPHA .40
EWALD_TYPE SPME
GMAX 80
&END EWALD
&END POISSON
&END MM
&QMMM ! This defines the QS cell in the QMMM calc
CENTER EVERY_STEP
ECOUPL GAUSS
USE_GEEP_LIB 15
&CELL
ABC 17.7 17.7 17.7
PERIODIC XYZ
&END CELL
CENTER EVERY_STEP
ECOUPL GAUSS
USE_GEEP_LIB 15
&PERIODIC # apply periodic potential
&LINK
LINK_TYPE IMOMM
MM_INDEX 2878
QM_INDEX 2880
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2070
QM_INDEX 2072
&END LINK
&PERIODIC # apply periodic potential
#turn on/off coupling/recoupling of the QM multipole
&MULTIPOLE ON
&END
&END MULTIPOLE
&END PERIODIC
&QM_KIND O
MM_INDEX 2887 2888 2080 2079
@ -59,90 +95,47 @@
&QM_KIND H
MM_INDEX 2884 2885 2881 2882 2074 2073 2077 2076 2081
&END QM_KIND
&LINK
MM_INDEX 2878
QM_INDEX 2880
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2070
QM_INDEX 2072
LINK_TYPE IMOMM
&END LINK
&END QMMM
&MM
&FORCEFIELD
PARMTYPE AMBER
PARM_FILE_NAME ClC.prmtop
DO_NONBONDED .TRUE.
EI_SCALE14 1.0
VDW_SCALE14 1.0
&SPLINE
EMAX_SPLINE 1.0E14
RCUT_NB [angstrom] 12
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE SPME
ALPHA .40
GMAX 80
&END EWALD
&END POISSON
&END MM
&END QMMM
&SUBSYS
&CELL
ABC 126.9338000 126.9338000 90.6262000
PERIODIC XYZ
ABC 126.9338000 126.9338000 90.6262000
ALPHA_BETA_GAMMA 90 90 90
PERIODIC XYZ
&END CELL
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
CONN_FILE_FORMAT AMBER
CONN_FILE_NAME ClC.prmtop
COORD_FILE_FORMAT PDB
COORD_FILE_NAME ClC.pdb
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT H
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT C
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND O
ELEMENT O
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT O
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND CL-
&KIND CL-
ELEMENT CL
&END KIND
&KIND NA+
&END KIND
&KIND NA+
ELEMENT NA
&END KIND
&KIND HX1
&END KIND
&KIND HX1
ELEMENT H
&END KIND
&KIND HX2
&END KIND
&KIND HX2
ELEMENT H
&END KIND
&END KIND
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
CONN_FILE_FORMAT AMBER
CONN_FILE_NAME ClC.prmtop
COORD_FILE_FORMAT PDB
COORD_FILE_NAME ClC.pdb
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION

394
benchmarks/QMMM_ClC/ClC-253.inp
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@ -1,190 +1,54 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT CIC
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
CHARGE 1
MULTIPLICITY 1
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 300
COMMENSURATE
CUTOFF 300
&END MGRID
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
SCF_GUESS RESTART
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-6
MAX_SCF 300
&OT T
MINIMIZER DIIS
STEPSIZE 1.4999999999999999E-01
PRECONDITIONER FULL_ALL
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
STEPSIZE 1.4999999999999999E-01
&END OT
&END SCF
&XC ! Parameters needed to compute the electronic exchange potential
&XC ! Parameters needed to compute the electronic exchange potential
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
&END QS
&END DFT
&QMMM ! This defines the QS cell in the QMMM calc
&CELL
ABC 27.517 25.316 25.316
PERIODIC XYZ
&END CELL
CENTER EVERY_STEP
ECOUPL GAUSS
USE_GEEP_LIB 15
&PERIODIC # apply periodic potential
#turn on/off coupling/recoupling of the QM multipole
&MULTIPOLE ON
&END
&END PERIODIC
PARALLEL_SCHEME GRID
&QM_KIND S
MM_INDEX 2901
&END QM_KIND
&QM_KIND H
MM_INDEX 1453 1455 1457 1459 1460 1461 1463 1464 1466 1467 1468 2069 2862
MM_INDEX 2071 2073 2074 2076 2077 2081 2085 2087 2088 2120 2122 2124 2126
MM_INDEX 2127 2128 2130 2131 2132 2623 2625 2627 2628 2630 2632 2633 2634
MM_INDEX 2636 2637 2638 2662 2664 2666 2667 2668 2672 2674 2676 2677 2680
MM_INDEX 2682 2684 2686 2688 2804 2806 2808 2809 2812 2814 2816 2818 2820
MM_INDEX 2866 2867 2869 2870 2877 2879 2881 2882 2884 2885 2892 2894 2896
MM_INDEX 2897 2899 2900 2903 2904 2905 5265 5266 5269 5271 5273 5275 5277
MM_INDEX 5904 5906 5907 5908 5910 5911 5913 5914 5915 5947 5948 5949 5986
MM_INDEX 5988 5990 5992 5993 5994 5996 6576 6578 6579 6582 6584 6587 6589
MM_INDEX 6591
&END QM_KIND
&QM_KIND N
MM_INDEX 1452 2068 2084 2119 2622 2661 2671 2803 2876 2891 5985 2861
&END QM_KIND
&QM_KIND O
MM_INDEX 1451 2067 2079 2080 2083 2670 2822 2872 2873 2875 2887 2888 2890
MM_INDEX 5995 6586
MM_INDEX 2118 2860 2802 5984 2621
&END QM_KIND
&QM_KIND C
MM_INDEX 1450 1454 1456 1458 1462 1465 2066 2070 2072 2075 2078 2082 2086
MM_INDEX 2121 2123 2125 2129 2624 2626 2629 2631 2635 2663 2665 2669 2673
MM_INDEX 2675 2678 2679 2681 2683 2685 2687 2805 2807 2810 2811 2813 2815
MM_INDEX 2817 2819 2863 2865 2868 2871 2874 2878 2880 2883 2886 2889 2893
MM_INDEX 2895 2898 2902 5264 5267 5268 5270 5272 5274 5276 5903 5905 5909
MM_INDEX 5912 5946 5987 5989 5991 6575 6577 6580 6581 6583 6585 6588 6590
MM_INDEX 2859 2801 5983 2620 2117
&END QM_KIND
&LINK
MM_INDEX 5968
QM_INDEX 5983
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2786
QM_INDEX 2801
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2844
QM_INDEX 2859
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2906
QM_INDEX 2893
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 5944
QM_INDEX 5946
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 6592
QM_INDEX 6575
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 1469
QM_INDEX 1454
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2617
QM_INDEX 2620
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 5901
QM_INDEX 5903
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 5262
QM_INDEX 5264
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2133
QM_INDEX 2121
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2107
QM_INDEX 2117
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2089
QM_INDEX 2086
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2046
QM_INDEX 2066
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2689
QM_INDEX 2673
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2639
QM_INDEX 2624
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 2821
QM_INDEX 2805
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 1447
QM_INDEX 1450
LINK_TYPE IMOMM
&END LINK
&LINK
MM_INDEX 5997
QM_INDEX 5987
LINK_TYPE IMOMM
&END LINK
&END QMMM
&MM
&MM
&FORCEFIELD
PARMTYPE AMBER
PARM_FILE_NAME ClC.prmtop
DO_NONBONDED .TRUE.
EI_SCALE14 1.0
PARMTYPE AMBER
PARM_FILE_NAME ClC.prmtop
VDW_SCALE14 1.0
&SPLINE
EMAX_SPLINE 1.0E14
@ -193,74 +57,204 @@
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE SPME
ALPHA .40
EWALD_TYPE SPME
GMAX 80
&END EWALD
&END POISSON
&END MM
&QMMM ! This defines the QS cell in the QMMM calc
CENTER EVERY_STEP
ECOUPL GAUSS
PARALLEL_SCHEME GRID
USE_GEEP_LIB 15
&CELL
ABC 27.517 25.316 25.316
PERIODIC XYZ
&END CELL
&LINK
LINK_TYPE IMOMM
MM_INDEX 5968
QM_INDEX 5983
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2786
QM_INDEX 2801
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2844
QM_INDEX 2859
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2906
QM_INDEX 2893
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 5944
QM_INDEX 5946
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 6592
QM_INDEX 6575
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 1469
QM_INDEX 1454
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2617
QM_INDEX 2620
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 5901
QM_INDEX 5903
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 5262
QM_INDEX 5264
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2133
QM_INDEX 2121
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2107
QM_INDEX 2117
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2089
QM_INDEX 2086
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2046
QM_INDEX 2066
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2689
QM_INDEX 2673
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2639
QM_INDEX 2624
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 2821
QM_INDEX 2805
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 1447
QM_INDEX 1450
&END LINK
&LINK
LINK_TYPE IMOMM
MM_INDEX 5997
QM_INDEX 5987
&END LINK
&PERIODIC # apply periodic potential
#turn on/off coupling/recoupling of the QM multipole
&MULTIPOLE ON
&END MULTIPOLE
&END PERIODIC
&QM_KIND S
MM_INDEX 2901
&END QM_KIND
&QM_KIND H
MM_INDEX 1453 1455 1457 1459 1460 1461 1463 1464 1466 1467 1468 2069 2862
MM_INDEX 2071 2073 2074 2076 2077 2081 2085 2087 2088 2120 2122 2124 2126
MM_INDEX 2127 2128 2130 2131 2132 2623 2625 2627 2628 2630 2632 2633 2634
MM_INDEX 2636 2637 2638 2662 2664 2666 2667 2668 2672 2674 2676 2677 2680
MM_INDEX 2682 2684 2686 2688 2804 2806 2808 2809 2812 2814 2816 2818 2820
MM_INDEX 2866 2867 2869 2870 2877 2879 2881 2882 2884 2885 2892 2894 2896
MM_INDEX 2897 2899 2900 2903 2904 2905 5265 5266 5269 5271 5273 5275 5277
MM_INDEX 5904 5906 5907 5908 5910 5911 5913 5914 5915 5947 5948 5949 5986
MM_INDEX 5988 5990 5992 5993 5994 5996 6576 6578 6579 6582 6584 6587 6589
MM_INDEX 6591
&END QM_KIND
&QM_KIND N
MM_INDEX 1452 2068 2084 2119 2622 2661 2671 2803 2876 2891 5985 2861
&END QM_KIND
&QM_KIND O
MM_INDEX 1451 2067 2079 2080 2083 2670 2822 2872 2873 2875 2887 2888 2890
MM_INDEX 5995 6586
MM_INDEX 2118 2860 2802 5984 2621
&END QM_KIND
&QM_KIND C
MM_INDEX 1450 1454 1456 1458 1462 1465 2066 2070 2072 2075 2078 2082 2086
MM_INDEX 2121 2123 2125 2129 2624 2626 2629 2631 2635 2663 2665 2669 2673
MM_INDEX 2675 2678 2679 2681 2683 2685 2687 2805 2807 2810 2811 2813 2815
MM_INDEX 2817 2819 2863 2865 2868 2871 2874 2878 2880 2883 2886 2889 2893
MM_INDEX 2895 2898 2902 5264 5267 5268 5270 5272 5274 5276 5903 5905 5909
MM_INDEX 5912 5946 5987 5989 5991 6575 6577 6580 6581 6583 6585 6588 6590
MM_INDEX 2859 2801 5983 2620 2117
&END QM_KIND
&END QMMM
&SUBSYS
&CELL
ABC 126.9338000 126.9338000 90.6262000
PERIODIC XYZ
ABC 126.9338000 126.9338000 90.6262000
ALPHA_BETA_GAMMA 90 90 90
PERIODIC XYZ
&END CELL
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
CONN_FILE_FORMAT AMBER
CONN_FILE_NAME ClC.prmtop
COORD_FILE_FORMAT PDB
COORD_FILE_NAME ClC.pdb
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT H
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT C
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND N
ELEMENT N
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT N
POTENTIAL GTH-BLYP-q5
&END KIND
&KIND O
ELEMENT O
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT O
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND S
ELEMENT S
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT S
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND CL-
&KIND CL-
ELEMENT CL
&END KIND
&KIND NA+
&END KIND
&KIND NA+
ELEMENT NA
&END KIND
&KIND HX1
&END KIND
&KIND HX1
ELEMENT H
&END KIND
&KIND HX2
&END KIND
&KIND HX2
ELEMENT H
&END KIND
&END KIND
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
CONN_FILE_FORMAT AMBER
CONN_FILE_NAME ClC.prmtop
COORD_FILE_FORMAT PDB
COORD_FILE_NAME ClC.pdb
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION

156
benchmarks/QMMM_MQAE/MQAE.inp
View file

@ -1,72 +1,53 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT MQAE
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
CHARGE 1
MULTIPLICITY 1
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 400
COMMENSURATE
CUTOFF 400
&END MGRID
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
SCF_GUESS RESTART
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-6
MAX_SCF 300
&OT T
MINIMIZER DIIS
STEPSIZE 1.4999999999999999E-01
PRECONDITIONER FULL_ALL
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
STEPSIZE 1.4999999999999999E-01
&END OT
&END SCF
&XC ! Parameters needed to compute the electronic exchange potential
&XC ! Parameters needed to compute the electronic exchange potential
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
&END QS
&END DFT
&QMMM ! This defines the QS cell in the QMMM calc
&CELL
ABC 13.79565 17.3825 10.76061
PERIODIC XYZ
&END CELL
ECOUPL GAUSS
USE_GEEP_LIB 15
&PERIODIC # apply periodic potential
#turn on/off coupling/recoupling of the QM multipole
&MULTIPOLE ON
&END
&END PERIODIC
&QM_KIND O
MM_INDEX 1 3 28
&END QM_KIND
&QM_KIND N
MM_INDEX 14
&END QM_KIND
&QM_KIND C
MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
&END QM_KIND
&QM_KIND H
MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
&END QM_KIND
&END QMMM
&MM
&MM
&FORCEFIELD
EI_SCALE14 1.0
PARMTYPE AMBER
PARM_FILE_NAME MQAE.prmtop
EI_SCALE14 1.0
VDW_SCALE14 1.0
&SPLINE
EMAX_SPLINE 1.0E14
@ -75,55 +56,68 @@
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE SPME
ALPHA .40
EWALD_TYPE SPME
GMAX 80
&END EWALD
&END POISSON
&END MM
&QMMM ! This defines the QS cell in the QMMM calc
ECOUPL GAUSS
USE_GEEP_LIB 15
&CELL
ABC 13.79565 17.3825 10.76061
PERIODIC XYZ
&END CELL
&PERIODIC # apply periodic potential
#turn on/off coupling/recoupling of the QM multipole
&MULTIPOLE ON
&END MULTIPOLE
&END PERIODIC
&QM_KIND O
MM_INDEX 1 3 28
&END QM_KIND
&QM_KIND N
MM_INDEX 14
&END QM_KIND
&QM_KIND C
MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
&END QM_KIND
&QM_KIND H
MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
&END QM_KIND
&END QMMM
&SUBSYS
&CELL
ABC 41.751 41.751 41.751
PERIODIC XYZ
ALPHA_BETA_GAMMA 90 90 90
PERIODIC XYZ
&END CELL
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT H
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT C
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT O
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT N
POTENTIAL GTH-BLYP-q5
&END KIND
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
CONN_FILE_FORMAT AMBER
CONN_FILE_NAME MQAE.prmtop
COORD_FILE_FORMAT PDB
COORD_FILE_NAME MQAE.pdb
&END TOPOLOGY
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND N
ELEMENT N
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&END SUBSYS
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION

156
benchmarks/QMMM_MQAE/MQAE_single_node.inp
View file

@ -1,72 +1,53 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT MQAE_single_node
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
CHARGE 1
MULTIPLICITY 1
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 300
COMMENSURATE
CUTOFF 300
&END MGRID
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
SCF_GUESS RESTART
&QS
EPS_DEFAULT 1.0E-10
METHOD GPW
&END QS
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-5
MAX_SCF 100
&OT T
MINIMIZER DIIS
STEPSIZE 1.4999999999999999E-01
PRECONDITIONER FULL_ALL
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
STEPSIZE 1.4999999999999999E-01
&END OT
&END SCF
&XC ! Parameters needed to compute the electronic exchange potential
&XC ! Parameters needed to compute the electronic exchange potential
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&QS
METHOD GPW
EPS_DEFAULT 1.0E-10
&END QS
&END DFT
&QMMM ! This defines the QS cell in the QMMM calc
&CELL
ABC 13.79565 17.3825 10.76061
PERIODIC XYZ
&END CELL
ECOUPL GAUSS
USE_GEEP_LIB 15
&PERIODIC # apply periodic potential
#turn on/off coupling/recoupling of the QM multipole
&MULTIPOLE ON
&END
&END PERIODIC
&QM_KIND O
MM_INDEX 1 3 28
&END QM_KIND
&QM_KIND N
MM_INDEX 14
&END QM_KIND
&QM_KIND C
MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
&END QM_KIND
&QM_KIND H
MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
&END QM_KIND
&END QMMM
&MM
&MM
&FORCEFIELD
EI_SCALE14 1.0
PARMTYPE AMBER
PARM_FILE_NAME MQAE.prmtop
EI_SCALE14 1.0
VDW_SCALE14 1.0
&SPLINE
EMAX_SPLINE 1.0E8
@ -75,55 +56,68 @@
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE SPME
ALPHA .40
EWALD_TYPE SPME
GMAX 80
&END EWALD
&END POISSON
&END MM
&QMMM ! This defines the QS cell in the QMMM calc
ECOUPL GAUSS
USE_GEEP_LIB 15
&CELL
ABC 13.79565 17.3825 10.76061
PERIODIC XYZ
&END CELL
&PERIODIC # apply periodic potential
#turn on/off coupling/recoupling of the QM multipole
&MULTIPOLE ON
&END MULTIPOLE
&END PERIODIC
&QM_KIND O
MM_INDEX 1 3 28
&END QM_KIND
&QM_KIND N
MM_INDEX 14
&END QM_KIND
&QM_KIND C
MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
&END QM_KIND
&QM_KIND H
MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
&END QM_KIND
&END QMMM
&SUBSYS
&CELL
ABC 41.751 41.751 41.751
PERIODIC XYZ
ALPHA_BETA_GAMMA 90 90 90
PERIODIC XYZ
&END CELL
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT H
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT C
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT O
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT N
POTENTIAL GTH-BLYP-q5
&END KIND
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
CONN_FILE_FORMAT AMBER
CONN_FILE_NAME MQAE.prmtop
COORD_FILE_FORMAT PDB
COORD_FILE_NAME MQAE.pdb
&END TOPOLOGY
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND N
ELEMENT N
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&END SUBSYS
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TEMPERATURE 300
TIMESTEP 1
&END MD
&END MOTION

2
benchmarks/QS/00512_H2O/H2O-512_md.inp
View file

@ -9,8 +9,8 @@
&MD
ENSEMBLE NVE
STEPS 4
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION

12
benchmarks/QS/H2O-1024.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-1024
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -36,8 +36,8 @@
&END OT
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END SCF

12
benchmarks/QS/H2O-128.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-128
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -38,8 +38,8 @@
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL Pade

12
benchmarks/QS/H2O-128_nonortho.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-128_nonortho
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -38,8 +38,8 @@
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL Pade

12
benchmarks/QS/H2O-2048.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-2048
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -36,8 +36,8 @@
&END OT
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END SCF

12
benchmarks/QS/H2O-256.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-256
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -38,8 +38,8 @@
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL Pade

12
benchmarks/QS/H2O-32.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-32
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -38,8 +38,8 @@
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL Pade

12
benchmarks/QS/H2O-32_nonortho.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-32_nonortho
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -38,8 +38,8 @@
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL Pade

12
benchmarks/QS/H2O-4096.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-4096
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -38,8 +38,8 @@
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL Pade

12
benchmarks/QS/H2O-512.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-512
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -36,8 +36,8 @@
&END OT
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END SCF

12
benchmarks/QS/H2O-64.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -36,8 +36,8 @@
&END OT
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END SCF

12
benchmarks/QS/H2O-64_nonortho.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-64_nonortho
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -36,8 +36,8 @@
&END OT
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END SCF

12
benchmarks/QS/H2O-8192.inp
View file

@ -1,16 +1,16 @@
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-8192
RUN_TYPE MD
PRINT_LEVEL LOW
EPS_CHECK_DIAG 1.0E-12
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
@ -25,8 +25,8 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
@ -36,8 +36,8 @@
&END OT
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END SCF

259
benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp
View file

@ -6,152 +6,149 @@
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&LS_SCF
EPS_FILTER 1.0E-6
EPS_SCF 1.0E-6
MATRIX_CLUSTER_TYPE MOLECULAR
MAX_SCF 2
MIXING_FRACTION 0.45
MU 0.15
PERFORM_MU_SCAN OFF
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER MOLECULAR
&END LS_SCF
&MGRID
CUTOFF 300
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END
SKIP_LOAD_BALANCE_DISTRIBUTED
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END RS_GRID
&END MGRID
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
LS_SCF
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END DISTRIBUTION
&END QS
&LS_SCF
MAX_SCF 2
EPS_FILTER 1.0E-6
EPS_SCF 1.0E-6
MU 0.15
MIXING_FRACTION 0.45
PURIFICATION_METHOD TRS4
S_PRECONDITIONER MOLECULAR
MATRIX_CLUSTER_TYPE MOLECULAR
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&END
EPS_SCF 1.0E-7
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END
&CELL
ABC 9.8528 9.8528 9.8528
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
&COORD
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
O 1.596302 6.920128 0.656695 H2O
H 2.112148 6.126321 0.798136 H2O
H 1.776389 7.463264 1.424030 H2O
O 2.957518 3.771868 1.877387 H2O
H 3.754249 3.824017 1.349436 H2O
H 3.010580 4.524142 2.466878 H2O
O 0.228972 5.884026 6.532308 H2O
H 0.939475 5.243834 6.571945 H2O
H 0.515723 6.520548 5.877445 H2O
O 9.023431 6.119654 0.092451 H2O
H 9.852960 6.490366 0.393593 H2O
H 8.556008 6.860063 -0.294256 H2O
O 7.256289 8.493641 5.772041 H2O
H 7.886607 7.941321 6.234506 H2O
H 7.793855 9.141028 5.315813 H2O
O 5.090422 9.467016 0.743177 H2O
H 4.467366 9.971162 0.219851 H2O
H 5.758685 10.102795 0.998994 H2O
O 6.330888 7.363471 3.747750 H2O
H 6.652693 7.917443 3.036562 H2O
H 6.711966 7.743594 4.539279 H2O
O 7.763819 8.349367 9.279457 H2O
H 7.751955 8.745180 10.150905 H2O
H 7.829208 9.092212 8.679343 H2O
O 8.280798 3.837153 5.799282 H2O
H 8.312540 3.218330 6.528858 H2O
H 8.508855 4.680699 6.189990 H2O
O 8.878250 2.025797 1.664102 H2O
H 9.742249 1.704975 1.922581 H2O
H 8.799060 2.876412 2.095861 H2O
O 9.160372 0.285100 6.871004 H2O
H 9.505360 1.161677 6.701213 H2O
H 9.920117 -0.219794 7.161006 H2O
O 4.962043 4.134437 0.173376 H2O
H 4.749903 4.186003 -0.758595 H2O
H 5.248010 5.018415 0.403676 H2O
O 2.802896 8.690383 2.435952 H2O
H 3.576065 9.078451 2.026264 H2O
H 2.720238 9.146974 3.273164 H2O
O 9.123223 3.549232 8.876721 H2O
H 9.085561 4.493058 9.031660 H2O
H 9.215391 3.166305 9.749133 H2O
O 1.453702 1.402538 2.358278 H2O
H 1.999705 2.060411 1.927796 H2O
H 1.824184 0.564565 2.081195 H2O
O 6.536550 1.146790 7.609732 H2O
H 7.430334 0.849764 7.438978 H2O
H 6.576029 1.537017 8.482885 H2O
O 2.766709 0.881503 9.544263 H2O
H 2.415851 1.576460 8.987338 H2O
H 2.276957 0.099537 9.289499 H2O
O 0.856426 2.075964 5.010625 H2O
H 1.160987 1.818023 4.140602 H2O
H 0.350256 2.874437 4.860741 H2O
O 6.386036 1.918950 0.242690 H2O
H 5.768804 2.638450 0.375264 H2O
H 7.221823 2.257514 0.563730 H2O
O 2.733023 4.452756 5.850203 H2O
H 3.260797 5.243390 5.962382 H2O
H 3.347848 3.732214 5.988196 H2O
O 4.600039 9.254314 6.575944 H2O
H 5.328688 9.073059 5.982269 H2O
H 5.007063 9.672150 7.334875 H2O
O 3.665373 6.210561 3.158420 H2O
H 4.566850 6.413356 3.408312 H2O
H 3.273115 7.061666 2.963521 H2O
O 3.371648 6.925594 7.476036 H2O
H 3.878372 7.435003 6.843607 H2O
H 3.884673 6.966316 8.283117 H2O
O 5.287920 3.270653 6.155080 H2O
H 5.918240 3.116802 5.451335 H2O
H 5.355924 2.495093 6.711958 H2O
O 5.225237 6.959594 9.582991 H2O
H 5.071858 7.687254 10.185667 H2O
H 6.106394 7.112302 9.241707 H2O
O 0.846293 5.595877 3.820630 H2O
H 1.637363 5.184910 4.169264 H2O
H 0.427645 4.908936 3.301903 H2O
O 9.785620 8.164617 3.657879 H2O
H 9.971698 7.227076 3.709104 H2O
H 10.647901 8.579244 3.629806 H2O
O 8.509982 4.430362 2.679946 H2O
H 8.046808 5.126383 2.213838 H2O
H 7.995317 4.290074 3.474723 H2O
O 1.337625 8.580920 8.272484 H2O
H 1.872601 7.864672 7.930401 H2O
H 0.837635 8.186808 8.987268 H2O
O 8.054437 9.221335 1.991376 H2O
H 8.314696 10.115534 2.212519 H2O
H 8.687134 8.667252 2.448452 H2O
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
O 1.596302 6.920128 0.656695 H2O
H 2.112148 6.126321 0.798136 H2O
H 1.776389 7.463264 1.424030 H2O
O 2.957518 3.771868 1.877387 H2O
H 3.754249 3.824017 1.349436 H2O
H 3.010580 4.524142 2.466878 H2O
O 0.228972 5.884026 6.532308 H2O
H 0.939475 5.243834 6.571945 H2O
H 0.515723 6.520548 5.877445 H2O
O 9.023431 6.119654 0.092451 H2O
H 9.852960 6.490366 0.393593 H2O
H 8.556008 6.860063 -0.294256 H2O
O 7.256289 8.493641 5.772041 H2O
H 7.886607 7.941321 6.234506 H2O
H 7.793855 9.141028 5.315813 H2O
O 5.090422 9.467016 0.743177 H2O
H 4.467366 9.971162 0.219851 H2O
H 5.758685 10.102795 0.998994 H2O
O 6.330888 7.363471 3.747750 H2O
H 6.652693 7.917443 3.036562 H2O
H 6.711966 7.743594 4.539279 H2O
O 7.763819 8.349367 9.279457 H2O
H 7.751955 8.745180 10.150905 H2O
H 7.829208 9.092212 8.679343 H2O
O 8.280798 3.837153 5.799282 H2O
H 8.312540 3.218330 6.528858 H2O
H 8.508855 4.680699 6.189990 H2O
O 8.878250 2.025797 1.664102 H2O
H 9.742249 1.704975 1.922581 H2O
H 8.799060 2.876412 2.095861 H2O
O 9.160372 0.285100 6.871004 H2O
H 9.505360 1.161677 6.701213 H2O
H 9.920117 -0.219794 7.161006 H2O
O 4.962043 4.134437 0.173376 H2O
H 4.749903 4.186003 -0.758595 H2O
H 5.248010 5.018415 0.403676 H2O
O 2.802896 8.690383 2.435952 H2O
H 3.576065 9.078451 2.026264 H2O
H 2.720238 9.146974 3.273164 H2O
O 9.123223 3.549232 8.876721 H2O
H 9.085561 4.493058 9.031660 H2O
H 9.215391 3.166305 9.749133 H2O
O 1.453702 1.402538 2.358278 H2O
H 1.999705 2.060411 1.927796 H2O
H 1.824184 0.564565 2.081195 H2O
O 6.536550 1.146790 7.609732 H2O
H 7.430334 0.849764 7.438978 H2O
H 6.576029 1.537017 8.482885 H2O
O 2.766709 0.881503 9.544263 H2O
H 2.415851 1.576460 8.987338 H2O
H 2.276957 0.099537 9.289499 H2O
O 0.856426 2.075964 5.010625 H2O
H 1.160987 1.818023 4.140602 H2O
H 0.350256 2.874437 4.860741 H2O
O 6.386036 1.918950 0.242690 H2O
H 5.768804 2.638450 0.375264 H2O
H 7.221823 2.257514 0.563730 H2O
O 2.733023 4.452756 5.850203 H2O
H 3.260797 5.243390 5.962382 H2O
H 3.347848 3.732214 5.988196 H2O
O 4.600039 9.254314 6.575944 H2O
H 5.328688 9.073059 5.982269 H2O
H 5.007063 9.672150 7.334875 H2O
O 3.665373 6.210561 3.158420 H2O
H 4.566850 6.413356 3.408312 H2O
H 3.273115 7.061666 2.963521 H2O
O 3.371648 6.925594 7.476036 H2O
H 3.878372 7.435003 6.843607 H2O
H 3.884673 6.966316 8.283117 H2O
O 5.287920 3.270653 6.155080 H2O
H 5.918240 3.116802 5.451335 H2O
H 5.355924 2.495093 6.711958 H2O
O 5.225237 6.959594 9.582991 H2O
H 5.071858 7.687254 10.185667 H2O
H 6.106394 7.112302 9.241707 H2O
O 0.846293 5.595877 3.820630 H2O
H 1.637363 5.184910 4.169264 H2O
H 0.427645 4.908936 3.301903 H2O
O 9.785620 8.164617 3.657879 H2O
H 9.971698 7.227076 3.709104 H2O
H 10.647901 8.579244 3.629806 H2O
O 8.509982 4.430362 2.679946 H2O
H 8.046808 5.126383 2.213838 H2O
H 7.995317 4.290074 3.474723 H2O
O 1.337625 8.580920 8.272484 H2O
H 1.872601 7.864672 7.930401 H2O
H 0.837635 8.186808 8.987268 H2O
O 8.054437 9.221335 1.991376 H2O
H 8.314696 10.115534 2.212519 H2O
H 8.687134 8.667252 2.448452 H2O
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
@ -163,17 +160,21 @@
&END KIND
&PRINT
&ATOMIC_COORDINATES OFF
&END
&END ATOMIC_COORDINATES
&MOLECULES OFF
&END
&END
&END MOLECULES
&END PRINT
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT H2O
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 10000
! TRACE
! TRACE_MAX 10000
&END GLOBAL

259
benchmarks/QS_DM_LS/H2O-dft-ls.NREP4.inp
View file

@ -6,152 +6,149 @@
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&LS_SCF
EPS_FILTER 1.0E-6
EPS_SCF 1.0E-6
MATRIX_CLUSTER_TYPE MOLECULAR
MAX_SCF 2
MIXING_FRACTION 0.45
MU 0.15
PERFORM_MU_SCAN OFF
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER MOLECULAR
&END LS_SCF
&MGRID
CUTOFF 300
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END
SKIP_LOAD_BALANCE_DISTRIBUTED
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END RS_GRID
&END MGRID
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
LS_SCF
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END DISTRIBUTION
&END QS
&LS_SCF
MAX_SCF 2
EPS_FILTER 1.0E-6
EPS_SCF 1.0E-6
MU 0.15
MIXING_FRACTION 0.45
PURIFICATION_METHOD TRS4
S_PRECONDITIONER MOLECULAR
MATRIX_CLUSTER_TYPE MOLECULAR
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&END
EPS_SCF 1.0E-7
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END
&CELL
ABC 9.8528 9.8528 9.8528
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
&COORD
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
O 1.596302 6.920128 0.656695 H2O
H 2.112148 6.126321 0.798136 H2O
H 1.776389 7.463264 1.424030 H2O
O 2.957518 3.771868 1.877387 H2O
H 3.754249 3.824017 1.349436 H2O
H 3.010580 4.524142 2.466878 H2O
O 0.228972 5.884026 6.532308 H2O
H 0.939475 5.243834 6.571945 H2O
H 0.515723 6.520548 5.877445 H2O
O 9.023431 6.119654 0.092451 H2O
H 9.852960 6.490366 0.393593 H2O
H 8.556008 6.860063 -0.294256 H2O
O 7.256289 8.493641 5.772041 H2O
H 7.886607 7.941321 6.234506 H2O
H 7.793855 9.141028 5.315813 H2O
O 5.090422 9.467016 0.743177 H2O
H 4.467366 9.971162 0.219851 H2O
H 5.758685 10.102795 0.998994 H2O
O 6.330888 7.363471 3.747750 H2O
H 6.652693 7.917443 3.036562 H2O
H 6.711966 7.743594 4.539279 H2O
O 7.763819 8.349367 9.279457 H2O
H 7.751955 8.745180 10.150905 H2O
H 7.829208 9.092212 8.679343 H2O
O 8.280798 3.837153 5.799282 H2O
H 8.312540 3.218330 6.528858 H2O
H 8.508855 4.680699 6.189990 H2O
O 8.878250 2.025797 1.664102 H2O
H 9.742249 1.704975 1.922581 H2O
H 8.799060 2.876412 2.095861 H2O
O 9.160372 0.285100 6.871004 H2O
H 9.505360 1.161677 6.701213 H2O
H 9.920117 -0.219794 7.161006 H2O
O 4.962043 4.134437 0.173376 H2O
H 4.749903 4.186003 -0.758595 H2O
H 5.248010 5.018415 0.403676 H2O
O 2.802896 8.690383 2.435952 H2O
H 3.576065 9.078451 2.026264 H2O
H 2.720238 9.146974 3.273164 H2O
O 9.123223 3.549232 8.876721 H2O
H 9.085561 4.493058 9.031660 H2O
H 9.215391 3.166305 9.749133 H2O
O 1.453702 1.402538 2.358278 H2O
H 1.999705 2.060411 1.927796 H2O
H 1.824184 0.564565 2.081195 H2O
O 6.536550 1.146790 7.609732 H2O
H 7.430334 0.849764 7.438978 H2O
H 6.576029 1.537017 8.482885 H2O
O 2.766709 0.881503 9.544263 H2O
H 2.415851 1.576460 8.987338 H2O
H 2.276957 0.099537 9.289499 H2O
O 0.856426 2.075964 5.010625 H2O
H 1.160987 1.818023 4.140602 H2O
H 0.350256 2.874437 4.860741 H2O
O 6.386036 1.918950 0.242690 H2O
H 5.768804 2.638450 0.375264 H2O
H 7.221823 2.257514 0.563730 H2O
O 2.733023 4.452756 5.850203 H2O
H 3.260797 5.243390 5.962382 H2O
H 3.347848 3.732214 5.988196 H2O
O 4.600039 9.254314 6.575944 H2O
H 5.328688 9.073059 5.982269 H2O
H 5.007063 9.672150 7.334875 H2O
O 3.665373 6.210561 3.158420 H2O
H 4.566850 6.413356 3.408312 H2O
H 3.273115 7.061666 2.963521 H2O
O 3.371648 6.925594 7.476036 H2O
H 3.878372 7.435003 6.843607 H2O
H 3.884673 6.966316 8.283117 H2O
O 5.287920 3.270653 6.155080 H2O
H 5.918240 3.116802 5.451335 H2O
H 5.355924 2.495093 6.711958 H2O
O 5.225237 6.959594 9.582991 H2O
H 5.071858 7.687254 10.185667 H2O
H 6.106394 7.112302 9.241707 H2O
O 0.846293 5.595877 3.820630 H2O
H 1.637363 5.184910 4.169264 H2O
H 0.427645 4.908936 3.301903 H2O
O 9.785620 8.164617 3.657879 H2O
H 9.971698 7.227076 3.709104 H2O
H 10.647901 8.579244 3.629806 H2O
O 8.509982 4.430362 2.679946 H2O
H 8.046808 5.126383 2.213838 H2O
H 7.995317 4.290074 3.474723 H2O
O 1.337625 8.580920 8.272484 H2O
H 1.872601 7.864672 7.930401 H2O
H 0.837635 8.186808 8.987268 H2O
O 8.054437 9.221335 1.991376 H2O
H 8.314696 10.115534 2.212519 H2O
H 8.687134 8.667252 2.448452 H2O
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
O 1.596302 6.920128 0.656695 H2O
H 2.112148 6.126321 0.798136 H2O
H 1.776389 7.463264 1.424030 H2O
O 2.957518 3.771868 1.877387 H2O
H 3.754249 3.824017 1.349436 H2O
H 3.010580 4.524142 2.466878 H2O
O 0.228972 5.884026 6.532308 H2O
H 0.939475 5.243834 6.571945 H2O
H 0.515723 6.520548 5.877445 H2O
O 9.023431 6.119654 0.092451 H2O
H 9.852960 6.490366 0.393593 H2O
H 8.556008 6.860063 -0.294256 H2O
O 7.256289 8.493641 5.772041 H2O
H 7.886607 7.941321 6.234506 H2O
H 7.793855 9.141028 5.315813 H2O
O 5.090422 9.467016 0.743177 H2O
H 4.467366 9.971162 0.219851 H2O
H 5.758685 10.102795 0.998994 H2O
O 6.330888 7.363471 3.747750 H2O
H 6.652693 7.917443 3.036562 H2O
H 6.711966 7.743594 4.539279 H2O
O 7.763819 8.349367 9.279457 H2O
H 7.751955 8.745180 10.150905 H2O
H 7.829208 9.092212 8.679343 H2O
O 8.280798 3.837153 5.799282 H2O
H 8.312540 3.218330 6.528858 H2O
H 8.508855 4.680699 6.189990 H2O
O 8.878250 2.025797 1.664102 H2O
H 9.742249 1.704975 1.922581 H2O
H 8.799060 2.876412 2.095861 H2O
O 9.160372 0.285100 6.871004 H2O
H 9.505360 1.161677 6.701213 H2O
H 9.920117 -0.219794 7.161006 H2O
O 4.962043 4.134437 0.173376 H2O
H 4.749903 4.186003 -0.758595 H2O
H 5.248010 5.018415 0.403676 H2O
O 2.802896 8.690383 2.435952 H2O
H 3.576065 9.078451 2.026264 H2O
H 2.720238 9.146974 3.273164 H2O
O 9.123223 3.549232 8.876721 H2O
H 9.085561 4.493058 9.031660 H2O
H 9.215391 3.166305 9.749133 H2O
O 1.453702 1.402538 2.358278 H2O
H 1.999705 2.060411 1.927796 H2O
H 1.824184 0.564565 2.081195 H2O
O 6.536550 1.146790 7.609732 H2O
H 7.430334 0.849764 7.438978 H2O
H 6.576029 1.537017 8.482885 H2O
O 2.766709 0.881503 9.544263 H2O
H 2.415851 1.576460 8.987338 H2O
H 2.276957 0.099537 9.289499 H2O
O 0.856426 2.075964 5.010625 H2O
H 1.160987 1.818023 4.140602 H2O
H 0.350256 2.874437 4.860741 H2O
O 6.386036 1.918950 0.242690 H2O
H 5.768804 2.638450 0.375264 H2O
H 7.221823 2.257514 0.563730 H2O
O 2.733023 4.452756 5.850203 H2O
H 3.260797 5.243390 5.962382 H2O
H 3.347848 3.732214 5.988196 H2O
O 4.600039 9.254314 6.575944 H2O
H 5.328688 9.073059 5.982269 H2O
H 5.007063 9.672150 7.334875 H2O
O 3.665373 6.210561 3.158420 H2O
H 4.566850 6.413356 3.408312 H2O
H 3.273115 7.061666 2.963521 H2O
O 3.371648 6.925594 7.476036 H2O
H 3.878372 7.435003 6.843607 H2O
H 3.884673 6.966316 8.283117 H2O
O 5.287920 3.270653 6.155080 H2O
H 5.918240 3.116802 5.451335 H2O
H 5.355924 2.495093 6.711958 H2O
O 5.225237 6.959594 9.582991 H2O
H 5.071858 7.687254 10.185667 H2O
H 6.106394 7.112302 9.241707 H2O
O 0.846293 5.595877 3.820630 H2O
H 1.637363 5.184910 4.169264 H2O
H 0.427645 4.908936 3.301903 H2O
O 9.785620 8.164617 3.657879 H2O
H 9.971698 7.227076 3.709104 H2O
H 10.647901 8.579244 3.629806 H2O
O 8.509982 4.430362 2.679946 H2O
H 8.046808 5.126383 2.213838 H2O
H 7.995317 4.290074 3.474723 H2O
O 1.337625 8.580920 8.272484 H2O
H 1.872601 7.864672 7.930401 H2O
H 0.837635 8.186808 8.987268 H2O
O 8.054437 9.221335 1.991376 H2O
H 8.314696 10.115534 2.212519 H2O
H 8.687134 8.667252 2.448452 H2O
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
@ -163,17 +160,21 @@
&END KIND
&PRINT
&ATOMIC_COORDINATES OFF
&END
&END ATOMIC_COORDINATES
&MOLECULES OFF
&END
&END
&END MOLECULES
&END PRINT
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT H2O
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 10000
! TRACE
! TRACE_MAX 10000
&END GLOBAL

259
benchmarks/QS_DM_LS/H2O-dft-ls.inp
View file

@ -6,152 +6,149 @@
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&LS_SCF
EPS_FILTER 1.0E-6
EPS_SCF 1.0E-6
MATRIX_CLUSTER_TYPE MOLECULAR
MAX_SCF 2
MIXING_FRACTION 0.45
MU 0.15
PERFORM_MU_SCAN OFF
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER MOLECULAR
&END LS_SCF
&MGRID
CUTOFF 300
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END
SKIP_LOAD_BALANCE_DISTRIBUTED
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END RS_GRID
&END MGRID
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
LS_SCF
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END DISTRIBUTION
&END QS
&LS_SCF
MAX_SCF 2
EPS_FILTER 1.0E-6
EPS_SCF 1.0E-6
MU 0.15
MIXING_FRACTION 0.45
PURIFICATION_METHOD TRS4
S_PRECONDITIONER MOLECULAR
MATRIX_CLUSTER_TYPE MOLECULAR
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&END
EPS_SCF 1.0E-7
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END
&CELL
ABC 9.8528 9.8528 9.8528
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
&COORD
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
O 1.596302 6.920128 0.656695 H2O
H 2.112148 6.126321 0.798136 H2O
H 1.776389 7.463264 1.424030 H2O
O 2.957518 3.771868 1.877387 H2O
H 3.754249 3.824017 1.349436 H2O
H 3.010580 4.524142 2.466878 H2O
O 0.228972 5.884026 6.532308 H2O
H 0.939475 5.243834 6.571945 H2O
H 0.515723 6.520548 5.877445 H2O
O 9.023431 6.119654 0.092451 H2O
H 9.852960 6.490366 0.393593 H2O
H 8.556008 6.860063 -0.294256 H2O
O 7.256289 8.493641 5.772041 H2O
H 7.886607 7.941321 6.234506 H2O
H 7.793855 9.141028 5.315813 H2O
O 5.090422 9.467016 0.743177 H2O
H 4.467366 9.971162 0.219851 H2O
H 5.758685 10.102795 0.998994 H2O
O 6.330888 7.363471 3.747750 H2O
H 6.652693 7.917443 3.036562 H2O
H 6.711966 7.743594 4.539279 H2O
O 7.763819 8.349367 9.279457 H2O
H 7.751955 8.745180 10.150905 H2O
H 7.829208 9.092212 8.679343 H2O
O 8.280798 3.837153 5.799282 H2O
H 8.312540 3.218330 6.528858 H2O
H 8.508855 4.680699 6.189990 H2O
O 8.878250 2.025797 1.664102 H2O
H 9.742249 1.704975 1.922581 H2O
H 8.799060 2.876412 2.095861 H2O
O 9.160372 0.285100 6.871004 H2O
H 9.505360 1.161677 6.701213 H2O
H 9.920117 -0.219794 7.161006 H2O
O 4.962043 4.134437 0.173376 H2O
H 4.749903 4.186003 -0.758595 H2O
H 5.248010 5.018415 0.403676 H2O
O 2.802896 8.690383 2.435952 H2O
H 3.576065 9.078451 2.026264 H2O
H 2.720238 9.146974 3.273164 H2O
O 9.123223 3.549232 8.876721 H2O
H 9.085561 4.493058 9.031660 H2O
H 9.215391 3.166305 9.749133 H2O
O 1.453702 1.402538 2.358278 H2O
H 1.999705 2.060411 1.927796 H2O
H 1.824184 0.564565 2.081195 H2O
O 6.536550 1.146790 7.609732 H2O
H 7.430334 0.849764 7.438978 H2O
H 6.576029 1.537017 8.482885 H2O
O 2.766709 0.881503 9.544263 H2O
H 2.415851 1.576460 8.987338 H2O
H 2.276957 0.099537 9.289499 H2O
O 0.856426 2.075964 5.010625 H2O
H 1.160987 1.818023 4.140602 H2O
H 0.350256 2.874437 4.860741 H2O
O 6.386036 1.918950 0.242690 H2O
H 5.768804 2.638450 0.375264 H2O
H 7.221823 2.257514 0.563730 H2O
O 2.733023 4.452756 5.850203 H2O
H 3.260797 5.243390 5.962382 H2O
H 3.347848 3.732214 5.988196 H2O
O 4.600039 9.254314 6.575944 H2O
H 5.328688 9.073059 5.982269 H2O
H 5.007063 9.672150 7.334875 H2O
O 3.665373 6.210561 3.158420 H2O
H 4.566850 6.413356 3.408312 H2O
H 3.273115 7.061666 2.963521 H2O
O 3.371648 6.925594 7.476036 H2O
H 3.878372 7.435003 6.843607 H2O
H 3.884673 6.966316 8.283117 H2O
O 5.287920 3.270653 6.155080 H2O
H 5.918240 3.116802 5.451335 H2O
H 5.355924 2.495093 6.711958 H2O
O 5.225237 6.959594 9.582991 H2O
H 5.071858 7.687254 10.185667 H2O
H 6.106394 7.112302 9.241707 H2O
O 0.846293 5.595877 3.820630 H2O
H 1.637363 5.184910 4.169264 H2O
H 0.427645 4.908936 3.301903 H2O
O 9.785620 8.164617 3.657879 H2O
H 9.971698 7.227076 3.709104 H2O
H 10.647901 8.579244 3.629806 H2O
O 8.509982 4.430362 2.679946 H2O
H 8.046808 5.126383 2.213838 H2O
H 7.995317 4.290074 3.474723 H2O
O 1.337625 8.580920 8.272484 H2O
H 1.872601 7.864672 7.930401 H2O
H 0.837635 8.186808 8.987268 H2O
O 8.054437 9.221335 1.991376 H2O
H 8.314696 10.115534 2.212519 H2O
H 8.687134 8.667252 2.448452 H2O
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
O 1.596302 6.920128 0.656695 H2O
H 2.112148 6.126321 0.798136 H2O
H 1.776389 7.463264 1.424030 H2O
O 2.957518 3.771868 1.877387 H2O
H 3.754249 3.824017 1.349436 H2O
H 3.010580 4.524142 2.466878 H2O
O 0.228972 5.884026 6.532308 H2O
H 0.939475 5.243834 6.571945 H2O
H 0.515723 6.520548 5.877445 H2O
O 9.023431 6.119654 0.092451 H2O
H 9.852960 6.490366 0.393593 H2O
H 8.556008 6.860063 -0.294256 H2O
O 7.256289 8.493641 5.772041 H2O
H 7.886607 7.941321 6.234506 H2O
H 7.793855 9.141028 5.315813 H2O
O 5.090422 9.467016 0.743177 H2O
H 4.467366 9.971162 0.219851 H2O
H 5.758685 10.102795 0.998994 H2O
O 6.330888 7.363471 3.747750 H2O
H 6.652693 7.917443 3.036562 H2O
H 6.711966 7.743594 4.539279 H2O
O 7.763819 8.349367 9.279457 H2O
H 7.751955 8.745180 10.150905 H2O
H 7.829208 9.092212 8.679343 H2O
O 8.280798 3.837153 5.799282 H2O
H 8.312540 3.218330 6.528858 H2O
H 8.508855 4.680699 6.189990 H2O
O 8.878250 2.025797 1.664102 H2O
H 9.742249 1.704975 1.922581 H2O
H 8.799060 2.876412 2.095861 H2O
O 9.160372 0.285100 6.871004 H2O
H 9.505360 1.161677 6.701213 H2O
H 9.920117 -0.219794 7.161006 H2O
O 4.962043 4.134437 0.173376 H2O
H 4.749903 4.186003 -0.758595 H2O
H 5.248010 5.018415 0.403676 H2O
O 2.802896 8.690383 2.435952 H2O
H 3.576065 9.078451 2.026264 H2O
H 2.720238 9.146974 3.273164 H2O
O 9.123223 3.549232 8.876721 H2O
H 9.085561 4.493058 9.031660 H2O
H 9.215391 3.166305 9.749133 H2O
O 1.453702 1.402538 2.358278 H2O
H 1.999705 2.060411 1.927796 H2O
H 1.824184 0.564565 2.081195 H2O
O 6.536550 1.146790 7.609732 H2O
H 7.430334 0.849764 7.438978 H2O
H 6.576029 1.537017 8.482885 H2O
O 2.766709 0.881503 9.544263 H2O
H 2.415851 1.576460 8.987338 H2O
H 2.276957 0.099537 9.289499 H2O
O 0.856426 2.075964 5.010625 H2O
H 1.160987 1.818023 4.140602 H2O
H 0.350256 2.874437 4.860741 H2O
O 6.386036 1.918950 0.242690 H2O
H 5.768804 2.638450 0.375264 H2O
H 7.221823 2.257514 0.563730 H2O
O 2.733023 4.452756 5.850203 H2O
H 3.260797 5.243390 5.962382 H2O
H 3.347848 3.732214 5.988196 H2O
O 4.600039 9.254314 6.575944 H2O
H 5.328688 9.073059 5.982269 H2O
H 5.007063 9.672150 7.334875 H2O
O 3.665373 6.210561 3.158420 H2O
H 4.566850 6.413356 3.408312 H2O
H 3.273115 7.061666 2.963521 H2O
O 3.371648 6.925594 7.476036 H2O
H 3.878372 7.435003 6.843607 H2O
H 3.884673 6.966316 8.283117 H2O
O 5.287920 3.270653 6.155080 H2O
H 5.918240 3.116802 5.451335 H2O
H 5.355924 2.495093 6.711958 H2O
O 5.225237 6.959594 9.582991 H2O
H 5.071858 7.687254 10.185667 H2O
H 6.106394 7.112302 9.241707 H2O
O 0.846293 5.595877 3.820630 H2O
H 1.637363 5.184910 4.169264 H2O
H 0.427645 4.908936 3.301903 H2O
O 9.785620 8.164617 3.657879 H2O
H 9.971698 7.227076 3.709104 H2O
H 10.647901 8.579244 3.629806 H2O
O 8.509982 4.430362 2.679946 H2O
H 8.046808 5.126383 2.213838 H2O
H 7.995317 4.290074 3.474723 H2O
O 1.337625 8.580920 8.272484 H2O
H 1.872601 7.864672 7.930401 H2O
H 0.837635 8.186808 8.987268 H2O
O 8.054437 9.221335 1.991376 H2O
H 8.314696 10.115534 2.212519 H2O
H 8.687134 8.667252 2.448452 H2O
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
@ -163,17 +160,21 @@
&END KIND
&PRINT
&ATOMIC_COORDINATES OFF
&END
&END ATOMIC_COORDINATES
&MOLECULES OFF
&END
&END
&END MOLECULES
&END PRINT
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT H2O
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 10000
! TRACE
! TRACE_MAX 10000
&END GLOBAL

69
benchmarks/QS_DM_LS/TiO2.inp
View file

@ -1,43 +1,52 @@
&GLOBAL
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT TIO2
RUN_TYPE ENERGY
! TRACE
! TRACE_MAX 1000
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&LS_SCF
EPS_FILTER 1E-5
EPS_SCF 1.0E-5
MATRIX_CLUSTER_TYPE ATOMIC
MAX_SCF 1
MIXING_FRACTION 0.15
MU 0.15
PERFORM_MU_SCAN OFF
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER ATOMIC
&END LS_SCF
&MGRID
CUTOFF 300
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END
SKIP_LOAD_BALANCE_DISTRIBUTED
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END RS_GRID
&END MGRID
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
LS_SCF
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END DISTRIBUTION
&END QS
&LS_SCF
MAX_SCF 1
EPS_FILTER 1E-5
EPS_SCF 1.0E-5
MU 0.15
MIXING_FRACTION 0.15
S_PRECONDITIONER ATOMIC
MATRIX_CLUSTER_TYPE ATOMIC
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&END
EPS_SCF 1.0E-7
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
@ -60,17 +69,9 @@
&END KIND
&PRINT
&ATOMIC_COORDINATES OFF
&END
&END ATOMIC_COORDINATES
&MOLECULES OFF
&END
&END
&END MOLECULES
&END PRINT
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT TIO2
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 1000
&END GLOBAL

69
benchmarks/QS_DM_LS/amorph.inp
View file

@ -1,43 +1,52 @@
&GLOBAL
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT amorph
RUN_TYPE ENERGY
! TRACE
! TRACE_MAX 1000
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&LS_SCF
EPS_FILTER 1E-6
EPS_SCF 1.0E-6
MATRIX_CLUSTER_TYPE ATOMIC
MAX_SCF 2
MIXING_FRACTION 0.15
MU 0.15
PERFORM_MU_SCAN OFF
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER ATOMIC
&END LS_SCF
&MGRID
CUTOFF 300
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END
SKIP_LOAD_BALANCE_DISTRIBUTED
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END RS_GRID
&END MGRID
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
LS_SCF
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END DISTRIBUTION
&END QS
&LS_SCF
MAX_SCF 2
EPS_FILTER 1E-6
EPS_SCF 1.0E-6
MU 0.15
MIXING_FRACTION 0.15
S_PRECONDITIONER ATOMIC
MATRIX_CLUSTER_TYPE ATOMIC
REPORT_ALL_SPARSITIES OFF
PURIFICATION_METHOD TRS4
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&END
EPS_SCF 1.0E-7
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
@ -72,17 +81,9 @@
&END KIND
&PRINT
&ATOMIC_COORDINATES OFF
&END
&END ATOMIC_COORDINATES
&MOLECULES OFF
&END
&END
&END MOLECULES
&END PRINT
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT amorph
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 1000
&END GLOBAL

469
benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp
View file

@ -1,262 +1,268 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT LiH_bulk_3
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_OPT
POTENTIAL_FILE_NAME ./POTENTIAL
&PRINT
&BASIS_MOLOPT_QUANTITIES
&END BASIS_MOLOPT_QUANTITIES
&END
&MGRID
CUTOFF 300
REL_CUTOFF 50
&END MGRID
&PRINT
&BASIS_MOLOPT_QUANTITIES
&END BASIS_MOLOPT_QUANTITIES
&END PRINT
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EPS_FILTER_MATRIX 0.0e0
EPS_PGF_ORB 1.0E-16
EPS_FILTER_MATRIX 0.0e0
METHOD GAPW
&END QS
&SCF
EPS_SCF 1.0E-7
MAX_SCF 10
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
&END
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 10
&END
EPS_SCF 1.0E-7
MAX_SCF 10
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL
&BECKE88
&END
&END BECKE88
&END XC_FUNCTIONAL
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.252 12.252 12.252
&END CELL
&COORD
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084
Li 6.126 4.084 6.126
Li 4.084 6.126 6.126
H 4.084 6.126 4.084
H 4.084 4.084 6.126
H 6.126 4.084 4.084
H 6.126 6.126 6.126
Li 4.084 4.084 8.168
Li 6.126 6.126 8.168
Li 6.126 4.084 10.21
Li 4.084 6.126 10.21
H 4.084 6.126 8.168
H 4.084 4.084 10.21
H 6.126 4.084 8.168
H 6.126 6.126 10.21
Li 4.084 8.168 0
Li 6.126 10.21 0
Li 6.126 8.168 2.042
Li 4.084 10.21 2.042
H 4.084 10.21 0
H 4.084 8.168 2.042
H 6.126 8.168 0
H 6.126 10.21 2.042
Li 4.084 8.168 4.084
Li 6.126 10.21 4.084
Li 6.126 8.168 6.126
Li 4.084 10.21 6.126
H 4.084 10.21 4.084
H 4.084 8.168 6.126
H 6.126 8.168 4.084
H 6.126 10.21 6.126
Li 4.084 8.168 8.168
Li 6.126 10.21 8.168
Li 6.126 8.168 10.21
Li 4.084 10.21 10.21
H 4.084 10.21 8.168
H 4.084 8.168 10.21
H 6.126 8.168 8.168
H 6.126 10.21 10.21
Li 8.168 0 0
Li 10.21 2.042 0
Li 10.21 0 2.042
Li 8.168 2.042 2.042
H 8.168 2.042 0
H 8.168 0 2.042
H 10.21 0 0
H 10.21 2.042 2.042
Li 8.168 0 4.084
Li 10.21 2.042 4.084
Li 10.21 0 6.126
Li 8.168 2.042 6.126
H 8.168 2.042 4.084
H 8.168 0 6.126
H 10.21 0 4.084
H 10.21 2.042 6.126
Li 8.168 0 8.168
Li 10.21 2.042 8.168
Li 10.21 0 10.21
Li 8.168 2.042 10.21
H 8.168 2.042 8.168
H 8.168 0 10.21
H 10.21 0 8.168
H 10.21 2.042 10.21
Li 8.168 4.084 0
Li 10.21 6.126 0
Li 10.21 4.084 2.042
Li 8.168 6.126 2.042
H 8.168 6.126 0
H 8.168 4.084 2.042
H 10.21 4.084 0
H 10.21 6.126 2.042
Li 8.168 4.084 4.084
Li 10.21 6.126 4.084
Li 10.21 4.084 6.126
Li 8.168 6.126 6.126
H 8.168 6.126 4.084
H 8.168 4.084 6.126
H 10.21 4.084 4.084
H 10.21 6.126 6.126
Li 8.168 4.084 8.168
Li 10.21 6.126 8.168
Li 10.21 4.084 10.21
Li 8.168 6.126 10.21
H 8.168 6.126 8.168
H 8.168 4.084 10.21
H 10.21 4.084 8.168
H 10.21 6.126 10.21
Li 8.168 8.168 0
Li 10.21 10.21 0
Li 10.21 8.168 2.042
Li 8.168 10.21 2.042
H 8.168 10.21 0
H 8.168 8.168 2.042
H 10.21 8.168 0
H 10.21 10.21 2.042
Li 8.168 8.168 4.084
Li 10.21 10.21 4.084
Li 10.21 8.168 6.126
Li 8.168 10.21 6.126
H 8.168 10.21 4.084
H 8.168 8.168 6.126
H 10.21 8.168 4.084
H 10.21 10.21 6.126
Li 8.168 8.168 8.168
Li 10.21 10.21 8.168
Li 10.21 8.168 10.21
Li 8.168 10.21 10.21
H 8.168 10.21 8.168
H 8.168 8.168 10.21
H 10.21 8.168 8.168
H 10.21 10.21 10.21
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084
Li 6.126 4.084 6.126
Li 4.084 6.126 6.126
H 4.084 6.126 4.084
H 4.084 4.084 6.126
H 6.126 4.084 4.084
H 6.126 6.126 6.126
Li 4.084 4.084 8.168
Li 6.126 6.126 8.168
Li 6.126 4.084 10.21
Li 4.084 6.126 10.21
H 4.084 6.126 8.168
H 4.084 4.084 10.21
H 6.126 4.084 8.168
H 6.126 6.126 10.21
Li 4.084 8.168 0
Li 6.126 10.21 0
Li 6.126 8.168 2.042
Li 4.084 10.21 2.042
H 4.084 10.21 0
H 4.084 8.168 2.042
H 6.126 8.168 0
H 6.126 10.21 2.042
Li 4.084 8.168 4.084
Li 6.126 10.21 4.084
Li 6.126 8.168 6.126
Li 4.084 10.21 6.126
H 4.084 10.21 4.084
H 4.084 8.168 6.126
H 6.126 8.168 4.084
H 6.126 10.21 6.126
Li 4.084 8.168 8.168
Li 6.126 10.21 8.168
Li 6.126 8.168 10.21
Li 4.084 10.21 10.21
H 4.084 10.21 8.168
H 4.084 8.168 10.21
H 6.126 8.168 8.168
H 6.126 10.21 10.21
Li 8.168 0 0
Li 10.21 2.042 0
Li 10.21 0 2.042
Li 8.168 2.042 2.042
H 8.168 2.042 0
H 8.168 0 2.042
H 10.21 0 0
H 10.21 2.042 2.042
Li 8.168 0 4.084
Li 10.21 2.042 4.084
Li 10.21 0 6.126
Li 8.168 2.042 6.126
H 8.168 2.042 4.084
H 8.168 0 6.126
H 10.21 0 4.084
H 10.21 2.042 6.126
Li 8.168 0 8.168
Li 10.21 2.042 8.168
Li 10.21 0 10.21
Li 8.168 2.042 10.21
H 8.168 2.042 8.168
H 8.168 0 10.21
H 10.21 0 8.168
H 10.21 2.042 10.21
Li 8.168 4.084 0
Li 10.21 6.126 0
Li 10.21 4.084 2.042
Li 8.168 6.126 2.042
H 8.168 6.126 0
H 8.168 4.084 2.042
H 10.21 4.084 0
H 10.21 6.126 2.042
Li 8.168 4.084 4.084
Li 10.21 6.126 4.084
Li 10.21 4.084 6.126
Li 8.168 6.126 6.126
H 8.168 6.126 4.084
H 8.168 4.084 6.126
H 10.21 4.084 4.084
H 10.21 6.126 6.126
Li 8.168 4.084 8.168
Li 10.21 6.126 8.168
Li 10.21 4.084 10.21
Li 8.168 6.126 10.21
H 8.168 6.126 8.168
H 8.168 4.084 10.21
H 10.21 4.084 8.168
H 10.21 6.126 10.21
Li 8.168 8.168 0
Li 10.21 10.21 0
Li 10.21 8.168 2.042
Li 8.168 10.21 2.042
H 8.168 10.21 0
H 8.168 8.168 2.042
H 10.21 8.168 0
H 10.21 10.21 2.042
Li 8.168 8.168 4.084
Li 10.21 10.21 4.084
Li 10.21 8.168 6.126
Li 8.168 10.21 6.126
H 8.168 10.21 4.084
H 8.168 8.168 6.126
H 10.21 8.168 4.084
H 10.21 10.21 6.126
Li 8.168 8.168 8.168
Li 10.21 10.21 8.168
Li 10.21 8.168 10.21
Li 8.168 10.21 10.21
H 8.168 10.21 8.168
H 8.168 8.168 10.21
H 10.21 8.168 8.168
H 10.21 10.21 10.21
&END COORD
&KIND H
BASIS_SET OPT2
@ -268,8 +274,3 @@ H 10.21 10.21 10.21
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT LiH_bulk_3
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
&END GLOBAL

499
benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp
View file

@ -1,5 +1,18 @@
#CPQA DEPENDS input_bulk_B88_3.inp
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT LiH_bulk_3
RUN_TYPE ENERGY
&END GLOBAL
&MOTION
&MD
STEPS 5
TEMPERATURE 300
TIMESTEP 0.5
&END MD
&END MOTION
#CPQA DEPENDS input_bulk_B88_3.inp
&FORCE_EVAL
METHOD Quickstep
&DFT
@ -11,266 +24,266 @@
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EPS_FILTER_MATRIX 0.0e0
EPS_PGF_ORB 1.0E-16
EPS_FILTER_MATRIX 0.0e0
METHOD GAPW
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 20
SCF_GUESS RESTART
&OT
PRECONDITIONER FULL_ALL
&END
PRECONDITIONER FULL_ALL
&END OT
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 6
POTENTIAL_TYPE TRUNCATED
T_C_G_DATA ./t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
EPS_STORAGE_SCALING 0.1
MAX_MEMORY 14000
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-9
EPS_SCHWARZ_FORCES 1.0E-9
SCREEN_ON_INITIAL_P T
SCREEN_P_FORCES T
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6
T_C_G_DATA ./t_c_g.dat
&END
&MEMORY
MAX_MEMORY 14000
EPS_STORAGE_SCALING 0.1
&END
&END
&END SCREENING
&END HF
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.252 12.252 12.252
ABC 12.252 12.252 12.252
&END CELL
&COORD
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084
Li 6.126 4.084 6.126
Li 4.084 6.126 6.126
H 4.084 6.126 4.084
H 4.084 4.084 6.126
H 6.126 4.084 4.084
H 6.126 6.126 6.126
Li 4.084 4.084 8.168
Li 6.126 6.126 8.168
Li 6.126 4.084 10.21
Li 4.084 6.126 10.21
H 4.084 6.126 8.168
H 4.084 4.084 10.21
H 6.126 4.084 8.168
H 6.126 6.126 10.21
Li 4.084 8.168 0
Li 6.126 10.21 0
Li 6.126 8.168 2.042
Li 4.084 10.21 2.042
H 4.084 10.21 0
H 4.084 8.168 2.042
H 6.126 8.168 0
H 6.126 10.21 2.042
Li 4.084 8.168 4.084
Li 6.126 10.21 4.084
Li 6.126 8.168 6.126
Li 4.084 10.21 6.126
H 4.084 10.21 4.084
H 4.084 8.168 6.126
H 6.126 8.168 4.084
H 6.126 10.21 6.126
Li 4.084 8.168 8.168
Li 6.126 10.21 8.168
Li 6.126 8.168 10.21
Li 4.084 10.21 10.21
H 4.084 10.21 8.168
H 4.084 8.168 10.21
H 6.126 8.168 8.168
H 6.126 10.21 10.21
Li 8.168 0 0
Li 10.21 2.042 0
Li 10.21 0 2.042
Li 8.168 2.042 2.042
H 8.168 2.042 0
H 8.168 0 2.042
H 10.21 0 0
H 10.21 2.042 2.042
Li 8.168 0 4.084
Li 10.21 2.042 4.084
Li 10.21 0 6.126
Li 8.168 2.042 6.126
H 8.168 2.042 4.084
H 8.168 0 6.126
H 10.21 0 4.084
H 10.21 2.042 6.126
Li 8.168 0 8.168
Li 10.21 2.042 8.168
Li 10.21 0 10.21
Li 8.168 2.042 10.21
H 8.168 2.042 8.168
H 8.168 0 10.21
H 10.21 0 8.168
H 10.21 2.042 10.21
Li 8.168 4.084 0
Li 10.21 6.126 0
Li 10.21 4.084 2.042
Li 8.168 6.126 2.042
H 8.168 6.126 0
H 8.168 4.084 2.042
H 10.21 4.084 0
H 10.21 6.126 2.042
Li 8.168 4.084 4.084
Li 10.21 6.126 4.084
Li 10.21 4.084 6.126
Li 8.168 6.126 6.126
H 8.168 6.126 4.084
H 8.168 4.084 6.126
H 10.21 4.084 4.084
H 10.21 6.126 6.126
Li 8.168 4.084 8.168
Li 10.21 6.126 8.168
Li 10.21 4.084 10.21
Li 8.168 6.126 10.21
H 8.168 6.126 8.168
H 8.168 4.084 10.21
H 10.21 4.084 8.168
H 10.21 6.126 10.21
Li 8.168 8.168 0
Li 10.21 10.21 0
Li 10.21 8.168 2.042
Li 8.168 10.21 2.042
H 8.168 10.21 0
H 8.168 8.168 2.042
H 10.21 8.168 0
H 10.21 10.21 2.042
Li 8.168 8.168 4.084
Li 10.21 10.21 4.084
Li 10.21 8.168 6.126
Li 8.168 10.21 6.126
H 8.168 10.21 4.084
H 8.168 8.168 6.126
H 10.21 8.168 4.084
H 10.21 10.21 6.126
Li 8.168 8.168 8.168
Li 10.21 10.21 8.168
Li 10.21 8.168 10.21
Li 8.168 10.21 10.21
H 8.168 10.21 8.168
H 8.168 8.168 10.21
H 10.21 8.168 8.168
H 10.21 10.21 10.21
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084
Li 6.126 4.084 6.126
Li 4.084 6.126 6.126
H 4.084 6.126 4.084
H 4.084 4.084 6.126
H 6.126 4.084 4.084
H 6.126 6.126 6.126
Li 4.084 4.084 8.168
Li 6.126 6.126 8.168
Li 6.126 4.084 10.21
Li 4.084 6.126 10.21
H 4.084 6.126 8.168
H 4.084 4.084 10.21
H 6.126 4.084 8.168
H 6.126 6.126 10.21
Li 4.084 8.168 0
Li 6.126 10.21 0
Li 6.126 8.168 2.042
Li 4.084 10.21 2.042
H 4.084 10.21 0
H 4.084 8.168 2.042
H 6.126 8.168 0
H 6.126 10.21 2.042
Li 4.084 8.168 4.084
Li 6.126 10.21 4.084
Li 6.126 8.168 6.126
Li 4.084 10.21 6.126
H 4.084 10.21 4.084
H 4.084 8.168 6.126
H 6.126 8.168 4.084
H 6.126 10.21 6.126
Li 4.084 8.168 8.168
Li 6.126 10.21 8.168
Li 6.126 8.168 10.21
Li 4.084 10.21 10.21
H 4.084 10.21 8.168
H 4.084 8.168 10.21
H 6.126 8.168 8.168
H 6.126 10.21 10.21
Li 8.168 0 0
Li 10.21 2.042 0
Li 10.21 0 2.042
Li 8.168 2.042 2.042
H 8.168 2.042 0
H 8.168 0 2.042
H 10.21 0 0
H 10.21 2.042 2.042
Li 8.168 0 4.084
Li 10.21 2.042 4.084
Li 10.21 0 6.126
Li 8.168 2.042 6.126
H 8.168 2.042 4.084
H 8.168 0 6.126
H 10.21 0 4.084
H 10.21 2.042 6.126
Li 8.168 0 8.168
Li 10.21 2.042 8.168
Li 10.21 0 10.21
Li 8.168 2.042 10.21
H 8.168 2.042 8.168
H 8.168 0 10.21
H 10.21 0 8.168
H 10.21 2.042 10.21
Li 8.168 4.084 0
Li 10.21 6.126 0
Li 10.21 4.084 2.042
Li 8.168 6.126 2.042
H 8.168 6.126 0
H 8.168 4.084 2.042
H 10.21 4.084 0
H 10.21 6.126 2.042
Li 8.168 4.084 4.084
Li 10.21 6.126 4.084
Li 10.21 4.084 6.126
Li 8.168 6.126 6.126
H 8.168 6.126 4.084
H 8.168 4.084 6.126
H 10.21 4.084 4.084
H 10.21 6.126 6.126
Li 8.168 4.084 8.168
Li 10.21 6.126 8.168
Li 10.21 4.084 10.21
Li 8.168 6.126 10.21
H 8.168 6.126 8.168
H 8.168 4.084 10.21
H 10.21 4.084 8.168
H 10.21 6.126 10.21
Li 8.168 8.168 0
Li 10.21 10.21 0
Li 10.21 8.168 2.042
Li 8.168 10.21 2.042
H 8.168 10.21 0
H 8.168 8.168 2.042
H 10.21 8.168 0
H 10.21 10.21 2.042
Li 8.168 8.168 4.084
Li 10.21 10.21 4.084
Li 10.21 8.168 6.126
Li 8.168 10.21 6.126
H 8.168 10.21 4.084
H 8.168 8.168 6.126
H 10.21 8.168 4.084
H 10.21 10.21 6.126
Li 8.168 8.168 8.168
Li 10.21 10.21 8.168
Li 10.21 8.168 10.21
Li 8.168 10.21 10.21
H 8.168 10.21 8.168
H 8.168 8.168 10.21
H 10.21 8.168 8.168
H 10.21 10.21 10.21
&END COORD
&KIND H
BASIS_SET OPT2
@ -282,15 +295,3 @@ H 10.21 10.21 10.21
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT LiH_bulk_3
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
&END GLOBAL
&MOTION
&MD
TEMPERATURE 300
TIMESTEP 0.5
STEPS 5
&END
&END

306
benchmarks/QS_diag/nm211_elpa_bench.inp
View file

@ -3,268 +3,248 @@
@SET PROJECT nm211_elpa_bench
@SET RESFILE nm211_elpa_first100i
@SET XYZ ${INPDIR}/nm_211.xyz
@SET RUN ENERGY_FORCE
@SET TIME 40000
@SET RESTART 0
@SET HESSIAN 0
@SET PROPERTIES 0
@SET GUESS RESTART
@SET EPSSCF 1.E-7
@SET FORCE 5.E-4
@SET STM 0
@SET WANNIER 0
@SET PDOS 0
@SET CUBE 0
&GLOBAL
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL LOW
PROJECT ${PROJECT}
PRINT_LEVEL LOW
RUN_TYPE ${RUN}
WALLTIME ${TIME}
PREFERRED_DIAG_LIBRARY ELPA
WALLTIME ${TIME}
&END GLOBAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER BFGS
MAX_ITER 300
&CONSTRAINT
&FIXED_ATOMS
LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
LIST 270 271 272 277 278 279 280 285 286 287 288
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
MAX_FORCE ${FORCE}
MAX_ITER 300
OPTIMIZER BFGS
RMS_FORCE ${FORCE}
TYPE MINIMIZATION
&BFGS
# TRUST_RADIUS 0.05
# TRUST_RADIUS 0.05
@if ${HESSIAN} == 1
RESTART_HESSIAN
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@endif
&END
&END GEO_OPT
&END BFGS
&END GEO_OPT
&PRINT
&RESTART
ADD_LAST NUMERIC
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&TRAJECTORY
&EACH
MD 1
&END
&END
&RESTART
&EACH
MD 1
&END
ADD_LAST NUMERIC
&END
&RESTART_HISTORY OFF
&END
&END
&CONSTRAINT
&FIXED_ATOMS
LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
LIST 270 271 272 277 278 279 280 285 286 287 288
&END FIXED_ATOMS
&END CONSTRAINT
&END EACH
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
&PRINT
&FORCES
&EACH
QS_SCF 0
&END
FILENAME =${PROJECT}.forces
ADD_LAST NUMERIC
&END
&DISTRIBUTION
&END
&END
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS 5
CUTOFF 500
NGRIDS 5
REL_CUTOFF 50
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
METHOD GPW
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
&END QS
&SCF
SCF_GUESS ${GUESS}
ADDED_MOS 700
CHOLESKY INVERSE_DBCSR
EPS_SCF ${EPSSCF}
MAX_SCF 15
ADDED_MOS 700
CHOLESKY INVERSE_DBCSR
# CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
SCF_GUESS ${GUESS}
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.2
BETA 1.5
NBROYDEN 8
&END
ALPHA 0.2
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART
&EACH
QS_SCF 50
&END
ADD_LAST NUMERIC
&END
&END
&EACH
QS_SCF 50
&END EACH
&END RESTART
&END PRINT
# CHOLESKY INVERSE
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
&END
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN50
XC_DERIV NN50_SMOOTH
&END
&VDW_POTENTIAL
POTENTIAL_TYPE NON_LOCAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
&LOCALIZE
METHOD JACOBI
EPS_LOCALIZATION 1.0E-4
OUT_ITER_EACH 10
MAX_ITER 6000
EPS_OCCUPATION 1.E-4
&PRINT
&WANNIER_CENTERS
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
MAX_ITER 6000
METHOD JACOBI
OUT_ITER_EACH 10
&PRINT
&LOC_RESTART
&END LOC_RESTART
&WANNIER_CENTERS
IONS+CENTERS
&END
&WANNIER_SPREADS
&END
&LOC_RESTART
&END
&END
&END
&END WANNIER_CENTERS
&WANNIER_SPREADS
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
&PRINT
@if ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END
&tot_density_cube
&EACH
QS_SCF 0
&END
ADD_LAST NUMERIC
&END
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END
&ELF_CUBE
&EACH
QS_SCF 0
&END
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
&TOT_DENSITY_CUBE
ADD_LAST NUMERIC
&END
&EACH
QS_SCF 0
&END EACH
&END TOT_DENSITY_CUBE
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END V_HARTREE_CUBE
&ELF_CUBE
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
&STM
TH_TORB S
BIAS [eV] -2.0 -1.0 1.0 2.0
&END
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
&PDOS
NLUMO 2500
COMPONENTS
# Ar under BN in Nhcp-Btop region;
# N close to Ar (wxa)
NLUMO 2500
# Ar under BN in Nhcp-Btop region;
# N close to Ar (wxa)
&LDOS
LIST 815 802 814
COMPONENTS
&END
# B close to Ar (wxa)
COMPONENTS
LIST 815 802 814
&END LDOS
# B close to Ar (wxa)
&LDOS
LIST 634 635 645
COMPONENTS
&END
# Rh close to Ar (wxa)
COMPONENTS
LIST 634 635 645
&END LDOS
# Rh close to Ar (wxa)
&LDOS
LIST 9 17 57
COMPONENTS
&END
COMPONENTS
LIST 9 17 57
&END LDOS
&END PDOS
@endif
&END
&END PRINT
&END DFT
&PRINT
&DISTRIBUTION
&END DISTRIBUTION
&FORCES
ADD_LAST NUMERIC
FILENAME =${PROJECT}.forces
&EACH
QS_SCF 0
&END EACH
&END FORCES
&END PRINT
&SUBSYS
&CELL
A 64.50562 0.00000 0.00000
B 16.12643 27.93182 0.00000
C 0.00000 0.00000 30.0
A 64.50562 0.00000 0.00000
B 16.12643 27.93182 0.00000
C 0.00000 0.00000 30.0
&END CELL
&TOPOLOGY
COORD_FILE_NAME ${XYZ}
COORDINATE XYZ
CONNECTIVITY OFF
&END TOPOLOGY
&KIND Rh
BASIS_SET SZVP-MOLOPT-SR-GTH-q9
POTENTIAL GTH-PBE-q9
&END KIND
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END
&END KIND
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ${XYZ}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
&EXT_RESTART
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_COUNTERS T
RESTART_POS T
RESTART_BAND T
&END
@endif
RESTART_BAND T
RESTART_COUNTERS T
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_POS T
&END EXT_RESTART
@endif

322
benchmarks/QS_diag/nm211_pbed3_bench.inp
View file

@ -3,19 +3,15 @@
@SET PROJECT nm211_pbed3_el_chd
@SET RESFILE nm211_pbed3_p
@SET XYZ ${INPDIR}/nm211_pbed3_opt.xyz
@SET RUN ENERGY_FORCE
@SET TIME 40000
@SET RESTART 0
@SET HESSIAN 0
@SET PROPERTIES 0
@SET GUESS ATOMIC
@SET LSD 0
@SET VV10 0
@SET D3 1
@SET MAXSCF 10
@SET EPSSCF 1.E-7
@SET FORCE 1.E-4
@ -23,271 +19,253 @@
@SET CUTOFF 500
@SET NG 5
@SET ADDED 1300
@SET WANNIER 0
@SET STM 0
@SET CUBE 0
@SET PDOS 0
&GLOBAL
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL LOW
PROJECT ${PROJECT}
PRINT_LEVEL LOW
RUN_TYPE ${RUN}
PREFERRED_DIAG_LIBRARY ELPA
WALLTIME ${TIME}
WALLTIME ${TIME}
&END GLOBAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER BFGS
MAX_ITER 300
&CONSTRAINT
&FIXED_ATOMS
LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
LIST 270 271 272 277 278 279 280 285 286 287 288
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
MAX_FORCE ${FORCE}
MAX_ITER 300
OPTIMIZER BFGS
RMS_FORCE ${FORCE}
TYPE MINIMIZATION
&BFGS
# TRUST_RADIUS 0.05
# TRUST_RADIUS 0.05
@if ${HESSIAN} == 1
RESTART_HESSIAN
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@endif
&END
&END GEO_OPT
&END BFGS
&END GEO_OPT
&PRINT
&RESTART
ADD_LAST NUMERIC
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&TRAJECTORY
&EACH
MD 1
&END
&END
&RESTART
&EACH
MD 1
&END
ADD_LAST NUMERIC
&END
&RESTART_HISTORY OFF
&END
&END
&CONSTRAINT
&FIXED_ATOMS
LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
LIST 270 271 272 277 278 279 280 285 286 287 288
&END FIXED_ATOMS
&END CONSTRAINT
&END EACH
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
&PRINT
&FORCES OFF
&EACH
QS_SCF 0
&END
FILENAME =${PROJECT}.forces
ADD_LAST NUMERIC
&END
&DISTRIBUTION
&END
&END
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
CUTOFF ${CUTOFF}
NGRIDS ${NG}
REL_CUTOFF ${RELCUTOFF}
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
METHOD GPW
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
&END QS
&SCF
SCF_GUESS ${GUESS}
ADDED_MOS ${ADDED}
CHOLESKY INVERSE_DBCSR
EPS_SCF ${EPSSCF}
MAX_SCF ${MAXSCF}
ADDED_MOS ${ADDED}
CHOLESKY INVERSE_DBCSR
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
SCF_GUESS ${GUESS}
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.2
BETA 1.5
NBROYDEN 8
&END
ALPHA 0.2
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART
&EACH
QS_SCF 50
&END
ADD_LAST NUMERIC
&END
&END
&EACH
QS_SCF 50
&END EACH
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
&END
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN50
XC_DERIV NN50_SMOOTH
&END
&VDW_POTENTIAL
@if ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
EPS_CN 1.0E-6
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_C9_TERM .TRUE.
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.
EPS_CN 1.0E-6
&END
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
&LOCALIZE
METHOD JACOBI
EPS_LOCALIZATION 1.0E-4
OUT_ITER_EACH 10
MAX_ITER 6000
EPS_OCCUPATION 1.E-4
&PRINT
&WANNIER_CENTERS
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
MAX_ITER 6000
METHOD JACOBI
OUT_ITER_EACH 10
&PRINT
&LOC_RESTART
&END LOC_RESTART
&WANNIER_CENTERS
IONS+CENTERS
&END
&WANNIER_SPREADS
&END
&LOC_RESTART
&END
&END
&END
&END WANNIER_CENTERS
&WANNIER_SPREADS
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
&PRINT
@if ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END
&tot_density_cube
&EACH
QS_SCF 0
&END
ADD_LAST NUMERIC
&END
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END
&ELF_CUBE
&EACH
QS_SCF 0
&END
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
&TOT_DENSITY_CUBE
ADD_LAST NUMERIC
&END
&EACH
QS_SCF 0
&END EACH
&END TOT_DENSITY_CUBE
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END V_HARTREE_CUBE
&ELF_CUBE
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
&STM
TH_TORB S
BIAS [eV] -2.0 -1.0 1.0 2.0
&END
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
&PDOS
NLUMO 2500
COMPONENTS
# Rh pore, under N pore, 74 atoms
NLUMO 2500
# Rh pore, under N pore, 74 atoms
&LDOS
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
LIST 26 74 18 10 89 218 115 139 209 123 131
COMPONENTS
&END
# Rh wire, under B wire, 40 atoms
COMPONENTS
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
LIST 26 74 18 10 89 218 115 139 209 123 131
&END LDOS
# Rh wire, under B wire, 40 atoms
&LDOS
LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
LIST 275 282 283 284
COMPONENTS
&END
COMPONENTS
LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
LIST 275 282 283 284
&END LDOS
&END PDOS
@endif
&END PRINT
&END PRINT
&END DFT
&PRINT
&DISTRIBUTION
&END DISTRIBUTION
&FORCES OFF
ADD_LAST NUMERIC
FILENAME =${PROJECT}.forces
&EACH
QS_SCF 0
&END EACH
&END FORCES
&END PRINT
&SUBSYS
&CELL
A 64.50562 0.00000 0.00000
B 16.12643 27.93182 0.00000
C 0.00000 0.00000 30.00000
A 64.50562 0.00000 0.00000
B 16.12643 27.93182 0.00000
C 0.00000 0.00000 30.00000
&END CELL
&TOPOLOGY
COORD_FILE_NAME ${XYZ}
COORDINATE XYZ
CONNECTIVITY OFF
&END TOPOLOGY
&KIND Rh
BASIS_SET SZVP-MOLOPT-SR-GTH-q9
POTENTIAL GTH-PBE-q9
&END KIND
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END
&END KIND
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ${XYZ}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
&EXT_RESTART
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_COUNTERS T
RESTART_POS T
RESTART_BAND T
&END
@endif
RESTART_BAND T
RESTART_COUNTERS T
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_POS T
&END EXT_RESTART
@endif

259
benchmarks/QS_diag/nm221_pbed3_bench.inp
View file

@ -3,19 +3,15 @@
@SET PROJECT nm221_pbed3_el_chd
@SET RESFILE nm221_pbed3_p
@SET XYZ ${INPDIR}/nm221_pbed3_opt.xyz
@SET RUN ENERGY_FORCE
@SET TIME 40000
@SET RESTART 0
@SET HESSIAN 0
@SET PROPERTIES 0
@SET GUESS ATOMIC
@SET LSD 0
@SET VV10 0
@SET D3 1
@SET MAXSCF 10
@SET EPSSCF 1.E-7
@SET FORCE 1.E-4
@ -23,224 +19,211 @@
@SET CUTOFF 500
@SET NG 5
@SET ADDED 2000
@SET WANNIER 0
@SET STM 0
@SET CUBE 0
@SET PDOS 0
&GLOBAL
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL LOW
PROJECT ${PROJECT}
PRINT_LEVEL LOW
RUN_TYPE ${RUN}
PREFERRED_DIAG_LIBRARY ELPA
WALLTIME ${TIME}
WALLTIME ${TIME}
&END GLOBAL
&FORCE_EVAL
METHOD QS
&PRINT
&FORCES OFF
&EACH
QS_SCF 0
&END
FILENAME =${PROJECT}.forces
ADD_LAST NUMERIC
&END
&DISTRIBUTION
&END
&END
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
CUTOFF ${CUTOFF}
NGRIDS ${NG}
REL_CUTOFF ${RELCUTOFF}
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
METHOD GPW
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
&END QS
&SCF
SCF_GUESS ${GUESS}
ADDED_MOS ${ADDED}
CHOLESKY INVERSE_DBCSR
EPS_SCF ${EPSSCF}
MAX_SCF ${MAXSCF}
ADDED_MOS ${ADDED}
CHOLESKY INVERSE_DBCSR
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
SCF_GUESS ${GUESS}
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.2
BETA 1.5
NBROYDEN 8
&END
ALPHA 0.2
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART
&EACH
QS_SCF 50
&END
ADD_LAST NUMERIC
&END
&END
&EACH
QS_SCF 50
&END EACH
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
&END
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN50
XC_DERIV NN50_SMOOTH
&END
&VDW_POTENTIAL
@if ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
EPS_CN 1.0E-6
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_C9_TERM .TRUE.
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.
EPS_CN 1.0E-6
&END
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
&LOCALIZE
METHOD JACOBI
EPS_LOCALIZATION 1.0E-4
OUT_ITER_EACH 10
MAX_ITER 6000
EPS_OCCUPATION 1.E-4
&PRINT
&WANNIER_CENTERS
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
MAX_ITER 6000
METHOD JACOBI
OUT_ITER_EACH 10
&PRINT
&LOC_RESTART
&END LOC_RESTART
&WANNIER_CENTERS
IONS+CENTERS
&END
&WANNIER_SPREADS
&END
&LOC_RESTART
&END
&END
&END
&END WANNIER_CENTERS
&WANNIER_SPREADS
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
&PRINT
@if ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END
&tot_density_cube
&EACH
QS_SCF 0
&END
ADD_LAST NUMERIC
&END
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END
&ELF_CUBE
&EACH
QS_SCF 0
&END
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
&TOT_DENSITY_CUBE
ADD_LAST NUMERIC
&END
&EACH
QS_SCF 0
&END EACH
&END TOT_DENSITY_CUBE
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END V_HARTREE_CUBE
&ELF_CUBE
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
&STM
TH_TORB S
BIAS [eV] -2.0 -1.0 1.0 2.0
&END
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
&PDOS
NLUMO 2500
COMPONENTS
# Rh pore, under N pore, 74 atoms
NLUMO 2500
# Rh pore, under N pore, 74 atoms
&LDOS
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
LIST 26 74 18 10 89 218 115 139 209 123 131
COMPONENTS
&END
# Rh wire, under B wire, 40 atoms
COMPONENTS
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
LIST 26 74 18 10 89 218 115 139 209 123 131
&END LDOS
# Rh wire, under B wire, 40 atoms
&LDOS
LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
LIST 275 282 283 284
COMPONENTS
&END
COMPONENTS
LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
LIST 275 282 283 284
&END LDOS
&END PDOS
@endif
&END PRINT
&END PRINT
&END DFT
&PRINT
&DISTRIBUTION
&END DISTRIBUTION
&FORCES OFF
ADD_LAST NUMERIC
FILENAME =${PROJECT}.forces
&EACH
QS_SCF 0
&END EACH
&END FORCES
&END PRINT
&SUBSYS
&CELL
A 64.50562 0.00000 0.00000
B 32.25286 55.86364 0.00000
C 0.00000 0.00000 30.0
A 64.50562 0.00000 0.00000
B 32.25286 55.86364 0.00000
C 0.00000 0.00000 30.0
&END CELL
&TOPOLOGY
COORD_FILE_NAME ${XYZ}
COORDINATE XYZ
CONNECTIVITY OFF
&END TOPOLOGY
&KIND Rh
BASIS_SET SZVP-MOLOPT-SR-GTH-q9
POTENTIAL GTH-PBE-q9
&END KIND
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END
&END KIND
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ${XYZ}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
&EXT_RESTART
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_COUNTERS T
RESTART_POS T
RESTART_BAND T
&END
@endif
RESTART_BAND T
RESTART_COUNTERS T
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_POS T
&END EXT_RESTART
@endif

263
benchmarks/QS_diag/nm321_pbed3_bench.inp
View file

@ -3,19 +3,15 @@
@SET PROJECT nm321_pbed3_el_chd
@SET RESFILE nm321_pbed3_p
@SET XYZ ${INPDIR}/nm321_pbed3_opt.xyz
@SET RUN ENERGY_FORCE
@SET TIME 40000
@SET RESTART 0
@SET HESSIAN 0
@SET PROPERTIES 0
@SET GUESS ATOMIC
@SET LSD 0
@SET VV10 0
@SET D3 1
@SET MAXSCF 10
@SET EPSSCF 1.E-7
@SET FORCE 1.E-4
@ -23,225 +19,212 @@
@SET CUTOFF 500
@SET NG 5
@SET ADDED 2600
@SET WANNIER 0
@SET STM 0
@SET CUBE 0
@SET PDOS 0
&GLOBAL
PROJECT ${PROJECT}
PRINT_LEVEL LOW
RUN_TYPE ${RUN}
PREFERRED_DIAG_LIBRARY ELPA
EXTENDED_FFT_LENGTHS T
WALLTIME ${TIME}
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL LOW
PROJECT ${PROJECT}
RUN_TYPE ${RUN}
WALLTIME ${TIME}
&END GLOBAL
&FORCE_EVAL
METHOD QS
&PRINT
&FORCES OFF
&EACH
QS_SCF 0
&END
FILENAME =${PROJECT}.forces
ADD_LAST NUMERIC
&END
&DISTRIBUTION
&END
&END
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
CUTOFF ${CUTOFF}
NGRIDS ${NG}
REL_CUTOFF ${RELCUTOFF}
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
METHOD GPW
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
&END QS
&SCF
SCF_GUESS ${GUESS}
ADDED_MOS ${ADDED}
CHOLESKY INVERSE_DBCSR
EPS_SCF ${EPSSCF}
MAX_SCF ${MAXSCF}
ADDED_MOS ${ADDED}
CHOLESKY INVERSE_DBCSR
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
SCF_GUESS ${GUESS}
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.2
BETA 1.5
NBROYDEN 8
&END
ALPHA 0.2
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART
&EACH
QS_SCF 50
&END
ADD_LAST NUMERIC
&END
&END
&EACH
QS_SCF 50
&END EACH
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
&END
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN50
XC_DERIV NN50_SMOOTH
&END
&VDW_POTENTIAL
@if ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
EPS_CN 1.0E-6
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_C9_TERM .TRUE.
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.
EPS_CN 1.0E-6
&END
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
&LOCALIZE
METHOD JACOBI
EPS_LOCALIZATION 1.0E-4
OUT_ITER_EACH 10
MAX_ITER 6000
EPS_OCCUPATION 1.E-4
&PRINT
&WANNIER_CENTERS
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
MAX_ITER 6000
METHOD JACOBI
OUT_ITER_EACH 10
&PRINT
&LOC_RESTART
&END LOC_RESTART
&WANNIER_CENTERS
IONS+CENTERS
&END
&WANNIER_SPREADS
&END
&LOC_RESTART
&END
&END
&END
&END WANNIER_CENTERS
&WANNIER_SPREADS
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
&PRINT
@if ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END
&tot_density_cube
&EACH
QS_SCF 0
&END
ADD_LAST NUMERIC
&END
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END
&ELF_CUBE
&EACH
QS_SCF 0
&END
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
&TOT_DENSITY_CUBE
ADD_LAST NUMERIC
&END
&EACH
QS_SCF 0
&END EACH
&END TOT_DENSITY_CUBE
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END V_HARTREE_CUBE
&ELF_CUBE
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
&STM
TH_TORB S
BIAS [eV] -2.0 -1.0 1.0 2.0
&END
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
&PDOS
NLUMO 2500
COMPONENTS
# Rh pore, under N pore, 74 atoms
NLUMO 2500
# Rh pore, under N pore, 74 atoms
&LDOS
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
LIST 26 74 18 10 89 218 115 139 209 123 131
COMPONENTS
&END
# Rh wire, under B wire, 40 atoms
COMPONENTS
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
LIST 26 74 18 10 89 218 115 139 209 123 131
&END LDOS
# Rh wire, under B wire, 40 atoms
&LDOS
LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
LIST 275 282 283 284
COMPONENTS
&END
COMPONENTS
LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
LIST 275 282 283 284
&END LDOS
&END PDOS
@endif
&END PRINT
&END PRINT
&END DFT
&PRINT
&DISTRIBUTION
&END DISTRIBUTION
&FORCES OFF
ADD_LAST NUMERIC
FILENAME =${PROJECT}.forces
&EACH
QS_SCF 0
&END EACH
&END FORCES
&END PRINT
&SUBSYS
&CELL
A 96.75844 0.00000 0.00000
B 32.25286 55.86364 0.00000
C 0.00000 0.00000 30.0
A 96.75844 0.00000 0.00000
B 32.25286 55.86364 0.00000
C 0.00000 0.00000 30.0
&END CELL
&TOPOLOGY
COORD_FILE_NAME ${XYZ}
COORDINATE XYZ
CONNECTIVITY OFF
&END TOPOLOGY
&KIND Rh
BASIS_SET SZVP-MOLOPT-SR-GTH-q9
POTENTIAL GTH-PBE-q9
&END KIND
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END
&END KIND
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ${XYZ}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
&EXT_RESTART
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_COUNTERS T
RESTART_POS T
RESTART_BAND T
&END
@endif
RESTART_BAND T
RESTART_COUNTERS T
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_POS T
&END EXT_RESTART
@endif

322
benchmarks/QS_diag/nm_pbed3_bench.inp
View file

@ -3,19 +3,15 @@
@SET PROJECT nm_pbed3_el_chd
@SET RESFILE nm_pbed3_p
@SET XYZ ${INPDIR}/nm_pbed3_opt.xyz
@SET RUN ENERGY_FORCE
@SET TIME 40000
@SET RESTART 0
@SET HESSIAN 0
@SET PROPERTIES 0
@SET GUESS ATOMIC
@SET LSD 0
@SET VV10 0
@SET D3 1
@SET MAXSCF 10
@SET EPSSCF 1.E-7
@SET FORCE 1.E-4
@ -23,271 +19,253 @@
@SET CUTOFF 500
@SET NG 5
@SET ADDED 700
@SET WANNIER 0
@SET STM 0
@SET CUBE 0
@SET PDOS 0
&GLOBAL
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL LOW
PROJECT ${PROJECT}
PRINT_LEVEL LOW
RUN_TYPE ${RUN}
PREFERRED_DIAG_LIBRARY ELPA
WALLTIME ${TIME}
WALLTIME ${TIME}
&END GLOBAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER BFGS
MAX_ITER 300
&CONSTRAINT
&FIXED_ATOMS
LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
LIST 270 271 272 277 278 279 280 285 286 287 288
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
MAX_FORCE ${FORCE}
MAX_ITER 300
OPTIMIZER BFGS
RMS_FORCE ${FORCE}
TYPE MINIMIZATION
&BFGS
# TRUST_RADIUS 0.05
# TRUST_RADIUS 0.05
@if ${HESSIAN} == 1
RESTART_HESSIAN
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@endif
&END
&END GEO_OPT
&END BFGS
&END GEO_OPT
&PRINT
&RESTART
ADD_LAST NUMERIC
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&TRAJECTORY
&EACH
MD 1
&END
&END
&RESTART
&EACH
MD 1
&END
ADD_LAST NUMERIC
&END
&RESTART_HISTORY OFF
&END
&END
&CONSTRAINT
&FIXED_ATOMS
LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
LIST 270 271 272 277 278 279 280 285 286 287 288
&END FIXED_ATOMS
&END CONSTRAINT
&END EACH
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
&PRINT
&FORCES OFF
&EACH
QS_SCF 0
&END
FILENAME =${PROJECT}.forces
ADD_LAST NUMERIC
&END
&DISTRIBUTION
&END
&END
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
CUTOFF ${CUTOFF}
NGRIDS ${NG}
REL_CUTOFF ${RELCUTOFF}
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
METHOD GPW
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
&END QS
&SCF
SCF_GUESS ${GUESS}
ADDED_MOS ${ADDED}
CHOLESKY INVERSE_DBCSR
EPS_SCF ${EPSSCF}
MAX_SCF ${MAXSCF}
ADDED_MOS ${ADDED}
CHOLESKY INVERSE_DBCSR
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
SCF_GUESS ${GUESS}
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.2
BETA 1.5
NBROYDEN 8
&END
ALPHA 0.2
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART
&EACH
QS_SCF 50
&END
ADD_LAST NUMERIC
&END
&END
&EACH
QS_SCF 50
&END EACH
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
&END
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN50
XC_DERIV NN50_SMOOTH
&END
&VDW_POTENTIAL
@if ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
EPS_CN 1.0E-6
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_C9_TERM .TRUE.
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.
EPS_CN 1.0E-6
&END
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
&LOCALIZE
METHOD JACOBI
EPS_LOCALIZATION 1.0E-4
OUT_ITER_EACH 10
MAX_ITER 6000
EPS_OCCUPATION 1.E-4
&PRINT
&WANNIER_CENTERS
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
MAX_ITER 6000
METHOD JACOBI
OUT_ITER_EACH 10
&PRINT
&LOC_RESTART
&END LOC_RESTART
&WANNIER_CENTERS
IONS+CENTERS
&END
&WANNIER_SPREADS
&END
&LOC_RESTART
&END
&END
&END
&END WANNIER_CENTERS
&WANNIER_SPREADS
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
&PRINT
@if ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END
&tot_density_cube
&EACH
QS_SCF 0
&END
ADD_LAST NUMERIC
&END
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END
&ELF_CUBE
&EACH
QS_SCF 0
&END
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
&TOT_DENSITY_CUBE
ADD_LAST NUMERIC
&END
&EACH
QS_SCF 0
&END EACH
&END TOT_DENSITY_CUBE
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END V_HARTREE_CUBE
&ELF_CUBE
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
&STM
TH_TORB S
BIAS [eV] -2.0 -1.0 1.0 2.0
&END
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
&PDOS
NLUMO 2500
COMPONENTS
# Rh pore, under N pore, 74 atoms
NLUMO 2500
# Rh pore, under N pore, 74 atoms
&LDOS
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
LIST 26 74 18 10 89 218 115 139 209 123 131
COMPONENTS
&END
# Rh wire, under B wire, 40 atoms
COMPONENTS
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
LIST 26 74 18 10 89 218 115 139 209 123 131
&END LDOS
# Rh wire, under B wire, 40 atoms
&LDOS
LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
LIST 275 282 283 284
COMPONENTS
&END
COMPONENTS
LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
LIST 275 282 283 284
&END LDOS
&END PDOS
@endif
&END PRINT
&END PRINT
&END DFT
&PRINT
&DISTRIBUTION
&END DISTRIBUTION
&FORCES OFF
ADD_LAST NUMERIC
FILENAME =${PROJECT}.forces
&EACH
QS_SCF 0
&END EACH
&END FORCES
&END PRINT
&SUBSYS
&CELL
A 32.25281 0.00000 0.00000
B 16.12643 27.93182 0.00000
C 0.00000 0.00000 30.0
A 32.25281 0.00000 0.00000
B 16.12643 27.93182 0.00000
C 0.00000 0.00000 30.0
&END CELL
&TOPOLOGY
COORD_FILE_NAME ${XYZ}
COORDINATE XYZ
CONNECTIVITY OFF
&END TOPOLOGY
&KIND Rh
BASIS_SET SZVP-MOLOPT-SR-GTH-q9
POTENTIAL GTH-PBE-q9
&END KIND
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END
&END KIND
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ${XYZ}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
&EXT_RESTART
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_COUNTERS T
RESTART_POS T
RESTART_BAND T
&END
@endif
RESTART_BAND T
RESTART_COUNTERS T
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_POS T
&END EXT_RESTART
@endif

320
benchmarks/QS_diag/nm_pbed3_gop.inp
View file

@ -3,288 +3,266 @@
@SET PROJECT nm_pbed3_gop
@SET RESFILE nm_pbed3_gop
@SET XYZ ${INPDIR}/nm_pbed3_init.xyz
@SET RUN GEO_OPT
@SET TIME 40000
@SET RESTART 0
@SET HESSIAN 0
@SET PROPERTIES 0
@SET GUESS RESTART
@SET LSD 0
@SET VV10 0
@SET D3 1
@SET EPSSCF 5.E-7
@SET FORCE 1.E-4
@SET WANNIER 0
@SET STM 0
@SET NG 5
@SET CUBE 0
@SET PDOS 0
&GLOBAL
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL LOW
PROJECT ${PROJECT}
PRINT_LEVEL LOW
RUN_TYPE ${RUN}
PREFERRED_DIAG_LIBRARY ELPA
WALLTIME ${TIME}
WALLTIME ${TIME}
&END GLOBAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER BFGS
MAX_ITER 300
&CONSTRAINT
&FIXED_ATOMS
LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
LIST 270 271 272 277 278 279 280 285 286 287 288
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
MAX_FORCE ${FORCE}
MAX_ITER 300
OPTIMIZER BFGS
RMS_FORCE ${FORCE}
TYPE MINIMIZATION
&BFGS
# TRUST_RADIUS 0.05
# TRUST_RADIUS 0.05
@if ${HESSIAN} == 1
RESTART_HESSIAN
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@endif
&END
&END GEO_OPT
&END BFGS
&END GEO_OPT
&PRINT
&RESTART
ADD_LAST NUMERIC
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&TRAJECTORY
&EACH
MD 1
&END
&END
&RESTART
&EACH
MD 1
&END
ADD_LAST NUMERIC
&END
&RESTART_HISTORY OFF
&END
&END
&CONSTRAINT
&FIXED_ATOMS
LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
LIST 270 271 272 277 278 279 280 285 286 287 288
&END FIXED_ATOMS
&END CONSTRAINT
&END EACH
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
&PRINT
&FORCES OFF
&EACH
QS_SCF 0
&END
FILENAME =${PROJECT}.forces
ADD_LAST NUMERIC
&END
&DISTRIBUTION
&END
&END
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
CUTOFF 500
NGRIDS ${NG}
REL_CUTOFF 50
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
METHOD GPW
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
&END QS
&SCF
SCF_GUESS ${GUESS}
ADDED_MOS 700
CHOLESKY INVERSE
EPS_SCF ${EPSSCF}
MAX_SCF 500
ADDED_MOS 700
CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
SCF_GUESS ${GUESS}
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.2
BETA 1.5
NBROYDEN 8
&END
ALPHA 0.2
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART
&EACH
QS_SCF 50
&END
ADD_LAST NUMERIC
&END
&END
&EACH
QS_SCF 50
&END EACH
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
&END
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN50
XC_DERIV NN50_SMOOTH
&END
&VDW_POTENTIAL
@if ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
EPS_CN 1.0E-6
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_C9_TERM .TRUE.
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.
EPS_CN 1.0E-6
&END
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
&LOCALIZE
METHOD JACOBI
EPS_LOCALIZATION 1.0E-4
OUT_ITER_EACH 10
MAX_ITER 6000
EPS_OCCUPATION 1.E-4
&PRINT
&WANNIER_CENTERS
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
MAX_ITER 6000
METHOD JACOBI
OUT_ITER_EACH 10
&PRINT
&LOC_RESTART
&END LOC_RESTART
&WANNIER_CENTERS
IONS+CENTERS
&END
&WANNIER_SPREADS
&END
&LOC_RESTART
&END
&END
&END
&END WANNIER_CENTERS
&WANNIER_SPREADS
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
&PRINT
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
@if ${CUBE} == 1
&tot_density_cube
&EACH
QS_SCF 0
&END
ADD_LAST NUMERIC
&END
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END
&ELF_CUBE
&EACH
QS_SCF 0
&END
&TOT_DENSITY_CUBE
ADD_LAST NUMERIC
&END
&EACH
QS_SCF 0
&END EACH
&END TOT_DENSITY_CUBE
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END V_HARTREE_CUBE
&ELF_CUBE
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
&STM
TH_TORB S
BIAS [eV] -2.0 -1.0 1.0 2.0
&END
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
&PDOS
NLUMO 2500
COMPONENTS
# He under BN in Nhcp-Btop region;
# N close to He (wxa)
NLUMO 2500
# He under BN in Nhcp-Btop region;
# N close to He (wxa)
&LDOS
LIST 802 814 815
COMPONENTS
&END
# B close to He (wxa)
COMPONENTS
LIST 802 814 815
&END LDOS
# B close to He (wxa)
&LDOS
LIST 622 634 635 646
COMPONENTS
&END
# Rh close to He (wxa)
COMPONENTS
LIST 622 634 635 646
&END LDOS
# Rh close to He (wxa)
&LDOS
LIST 9
COMPONENTS
&END
COMPONENTS
LIST 9
&END LDOS
&END PDOS
@endif
&END PRINT
&END PRINT
&END DFT
&PRINT
&DISTRIBUTION
&END DISTRIBUTION
&FORCES OFF
ADD_LAST NUMERIC
FILENAME =${PROJECT}.forces
&EACH
QS_SCF 0
&END EACH
&END FORCES
&END PRINT
&SUBSYS
&CELL
A 32.25281 0.00000 0.00000
B 16.12643 27.93182 0.00000
C 0.00000 0.00000 30.0
A 32.25281 0.00000 0.00000
B 16.12643 27.93182 0.00000
C 0.00000 0.00000 30.0
&END CELL
&TOPOLOGY
COORD_FILE_NAME ${XYZ}
COORDINATE XYZ
CONNECTIVITY OFF
&END TOPOLOGY
&KIND Rh
BASIS_SET SZVP-MOLOPT-SR-GTH-q9
POTENTIAL GTH-PBE-q9
&END KIND
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END
&END KIND
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ${XYZ}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
&EXT_RESTART
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_COUNTERS T
RESTART_POS T
RESTART_BAND T
&END
@endif
RESTART_BAND T
RESTART_COUNTERS T
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_POS T
&END EXT_RESTART
@endif

65
benchmarks/QS_low_scaling_GW/GW.inp
View file

@ -1,40 +1,45 @@
&GLOBAL
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT PERFORMANCE_GRAPHENEN_NANORIBBON
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME ALL_POTENTIALS
SORT_BASIS EXP
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME ALL_POTENTIALS
SORT_BASIS EXP
&MGRID
CUTOFF 400
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
&END QS
&POISSON
PERIODIC NONE
PSOLVER MT
&END
&END POISSON
&QS
METHOD GAPW
&END QS
&SCF
EPS_SCF 1.0E-6
SCF_GUESS RESTART
MAX_SCF 200
CHOLESKY OFF
EPS_SCF 1.0E-6
MAX_SCF 200
SCF_GUESS RESTART
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&WF_CORRELATION
&LOW_SCALING
EPS_FILTER 1.0E-8
MEMORY_CUT 5
&END
&END LOW_SCALING
&RI_RPA
RPA_NUM_QUAD_POINTS 8
RPA_NUM_QUAD_POINTS 8
&GW
CORR_MOS_OCC 25
CORR_MOS_VIRT 25
CORR_MOS_OCC 25
CORR_MOS_VIRT 25
&END GW
&HF
&SCREENING
@ -42,7 +47,9 @@
&END SCREENING
&END HF
&END RI_RPA
&END
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
@ -50,27 +57,21 @@
ABC 50.0 15.0 10.0
PERIODIC NONE
&END CELL
&TOPOLOGY
COORD_FILE_NAME nanoribbon.xyz
COORD_FILE_FORMAT xyz
&CENTER_COORDINATES
&END
&END TOPOLOGY
&KIND H
BASIS_SET ORB aug-cc-pVDZ
BASIS_SET ORB aug-cc-pVDZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET ORB aug-cc-pVDZ
BASIS_SET ORB aug-cc-pVDZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL ALL
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME nanoribbon.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
RUN_TYPE ENERGY
PROJECT PERFORMANCE_GRAPHENEN_NANORIBBON
PRINT_LEVEL MEDIUM
EXTENDED_FFT_LENGTHS
&END GLOBAL

62
benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-PBE-TZ.inp
View file

@ -1,33 +1,39 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT H2O-128-PBE-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
SORT_BASIS EXP
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS ATOMIC
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART
BACKUP_COPIES 0
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -38,25 +44,19 @@
&CELL
ABC 15.6404 15.6404 15.6404
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-128.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-128.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-128-PBE-TZ
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

92
benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-RPA-TZ.inp
View file

@ -1,84 +1,84 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-128-RPA-TZ
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
SORT_BASIS EXP
WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_RPA
MINIMAX_QUADRATURE
RPA_NUM_QUAD_POINTS 8
&END
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END WFC_GPW
&END INTEGRALS
&LOW_SCALING
MEMORY_CUT 4
MIN_BLOCK_SIZE 6
&END LOW_SCALING
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END
&END INTEGRALS
&RI
&RI_METRIC
POTENTIAL_TYPE IDENTITY
&END RI_METRIC
&END RI
&END
&RI_RPA
MINIMAX_QUADRATURE
RPA_NUM_QUAD_POINTS 8
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.6404 15.6404 15.6404
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-128.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-128.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-128-RPA-TZ
RUN_TYPE ENERGY_FORCE
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

106
benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-SOS-MP2-TZ.inp
View file

@ -1,98 +1,98 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-128-SOS-MP2-TZ
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
SORT_BASIS EXP
WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-7
&END SCREENING
FRACTION 1.0
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 4.9
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.9
T_C_G_DATA t_c_g.dat
&END
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 6000
&END
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-7
&END SCREENING
&END HF
&WF_CORRELATION
SCALE_S 1.3
&RI_SOS_MP2
QUADRATURE_POINTS 8
&END RI_SOS_MP2
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END WFC_GPW
&END INTEGRALS
&LOW_SCALING
MEMORY_CUT 4
MIN_BLOCK_SIZE 6
&END LOW_SCALING
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END
&END INTEGRALS
&RI
&RI_METRIC
POTENTIAL_TYPE IDENTITY
&END RI_METRIC
&END RI
&END
&RI_SOS_MP2
QUADRATURE_POINTS 8
&END RI_SOS_MP2
&END WF_CORRELATION
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.6404 15.6404 15.6404
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-128.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-128.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-128-SOS-MP2-TZ
RUN_TYPE ENERGY_FORCE
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

64
benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-PBE-TZ.inp
View file

@ -1,33 +1,40 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-32-PBE-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
SORT_BASIS EXP
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS ATOMIC
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART
BACKUP_COPIES 0
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -38,26 +45,19 @@
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-32.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-32.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-PBE-TZ
RUN_TYPE ENERGY
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

92
benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-RPA-TZ.inp
View file

@ -1,84 +1,84 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-32-RPA-TZ
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
SORT_BASIS EXP
WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_RPA
MINIMAX_QUADRATURE
RPA_NUM_QUAD_POINTS 8
&END
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END WFC_GPW
&END INTEGRALS
&LOW_SCALING
MEMORY_CUT 3
MIN_BLOCK_SIZE 5
&END LOW_SCALING
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END
&END INTEGRALS
&RI
&RI_METRIC
POTENTIAL_TYPE IDENTITY
&END RI_METRIC
&END RI
&END
&RI_RPA
MINIMAX_QUADRATURE
RPA_NUM_QUAD_POINTS 8
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-32.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-32.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-RPA-TZ
RUN_TYPE ENERGY_FORCE
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

108
benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-SOS-MP2-TZ.inp
View file

@ -1,99 +1,99 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-32-SOS-MP2-TZ
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
SORT_BASIS EXP
WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-7
!SCREEN_ON_INITIAL_P TRUE
&END SCREENING
FRACTION 1.0
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 4.9
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.9
T_C_G_DATA t_c_g.dat
&END
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 6000
&END
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-7
!SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&END HF
&WF_CORRELATION
SCALE_S 1.3
&RI_SOS_MP2
QUADRATURE_POINTS 8
&END RI_SOS_MP2
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END WFC_GPW
&END INTEGRALS
&LOW_SCALING
MEMORY_CUT 3
MIN_BLOCK_SIZE 5
&END LOW_SCALING
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END
&END INTEGRALS
&RI
&RI_METRIC
POTENTIAL_TYPE IDENTITY
&END RI_METRIC
&END RI
&END
&RI_SOS_MP2
QUADRATURE_POINTS 8
&END RI_SOS_MP2
&END WF_CORRELATION
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-32.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-32.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-SOS-MP2-TZ
RUN_TYPE ENERGY_FORCE
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

64
benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-PBE-TZ.inp
View file

@ -1,33 +1,39 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT H2O-64-PBE-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
SORT_BASIS EXP
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS ATOMIC
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART
BACKUP_COPIES 0
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -36,27 +42,21 @@
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-64.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-64.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64-PBE-TZ
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

94
benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-RPA-TZ.inp
View file

@ -1,84 +1,84 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-64-RPA-TZ
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
SORT_BASIS EXP
WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_RPA
MINIMAX_QUADRATURE
RPA_NUM_QUAD_POINTS 8
&END
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END WFC_GPW
&END INTEGRALS
&LOW_SCALING
MEMORY_CUT 4
MIN_BLOCK_SIZE 5
&END LOW_SCALING
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END
&END INTEGRALS
&RI
&RI_METRIC
POTENTIAL_TYPE IDENTITY
&END RI_METRIC
&END RI
&END
&RI_RPA
MINIMAX_QUADRATURE
RPA_NUM_QUAD_POINTS 8
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-64.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-64.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64-RPA-TZ
RUN_TYPE ENERGY_FORCE
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

108
benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-SOS-MP2-TZ.inp
View file

@ -1,98 +1,98 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-64-SOS-MP2-TZ
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
SORT_BASIS EXP
WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-7
&END SCREENING
FRACTION 1.0
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 4.9
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.9
T_C_G_DATA t_c_g.dat
&END
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 6000
&END
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-7
&END SCREENING
&END HF
&WF_CORRELATION
SCALE_S 1.3
&RI_SOS_MP2
QUADRATURE_POINTS 8
&END RI_SOS_MP2
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END WFC_GPW
&END INTEGRALS
&LOW_SCALING
MEMORY_CUT 4
MIN_BLOCK_SIZE 5
&END LOW_SCALING
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 40
&END
&END INTEGRALS
&RI
&RI_METRIC
POTENTIAL_TYPE IDENTITY
&END RI_METRIC
&END RI
&END
&RI_SOS_MP2
QUADRATURE_POINTS 8
&END RI_SOS_MP2
&END WF_CORRELATION
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-64.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-64.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64-SOS-MP2-TZ
RUN_TYPE ENERGY_FORCE
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

58
benchmarks/QS_mp2_rpa/128-H2O/H2O-128-PBE-TZ.inp
View file

@ -1,27 +1,33 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT H2O-128-PBE-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS ATOMIC
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -32,25 +38,19 @@
&CELL
ABC 15.6404 15.6404 15.6404
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-128.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-128.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-128-PBE-TZ
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

122
benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp
View file

@ -1,91 +1,91 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT H2O-128-RI-dRPA-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_RPA
RPA_NUM_QUAD_POINTS 40
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0
T_C_G_DATA ./t_c_g.dat
&END
&MEMORY
MAX_MEMORY 0
&END
&END HF
&END
MEMORY 1200
NUMBER_PROC 1
&INTEGRALS
&WFC_GPW
CUTOFF 300
REL_CUTOFF 50
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
&END
CUTOFF 300
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
REL_CUTOFF 50
&END WFC_GPW
&END INTEGRALS
MEMORY 1200
NUMBER_PROC 1
&END
&RI_RPA
RPA_NUM_QUAD_POINTS 40
&HF
FRACTION 1.0
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 6.0
POTENTIAL_TYPE TRUNCATED
T_C_G_DATA ./t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 0
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&END HF
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.6404 15.6404 15.6404
ABC 15.6404 15.6404 15.6404
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-128.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-128.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-128-RI-dRPA-TZ
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

88
benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp
View file

@ -1,78 +1,78 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-32-HF-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART
BACKUP_COPIES 0
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-7
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
FRACTION 1.0
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 4.9
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.9
T_C_G_DATA t_c_g.dat
&END
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 3000
&END
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-7
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&END HF
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-32.xyz
COORD_FILE_FORMAT cp2k
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT cp2k
COORD_FILE_NAME ./H2O-32.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-HF-TZ
RUN_TYPE ENERGY
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

64
benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp
View file

@ -1,32 +1,39 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-32-PBE-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS ATOMIC
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART
BACKUP_COPIES 0
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -37,26 +44,19 @@
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-32.xyz
COORD_FILE_FORMAT cp2k
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT cp2k
COORD_FILE_NAME ./H2O-32.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-PBE-TZ
RUN_TYPE ENERGY
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

108
benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp
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@ -1,91 +1,91 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-32-RI-MP2-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-32-HF-TZ-RESTART.wfn
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-32-HF-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-7
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
FRACTION 1.0
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 4.9
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.9
T_C_G_DATA t_c_g.dat
&END
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 3000
&END
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-7
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&END HF
&WF_CORRELATION
&RI_MP2
&END RI_MP2
MEMORY 3000
NUMBER_PROC 1
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 35
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
&END
CUTOFF 200
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
REL_CUTOFF 35
&END WFC_GPW
&END INTEGRALS
MEMORY 3000
NUMBER_PROC 1
&END
&RI_MP2
&END RI_MP2
&END WF_CORRELATION
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-32.xyz
COORD_FILE_FORMAT cp2k
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT cp2k
COORD_FILE_NAME ./H2O-32.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-RI-MP2-TZ
RUN_TYPE ENERGY
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

94
benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp
View file

@ -1,78 +1,78 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
PROJECT H2O-32-RI-RPA-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_RPA
MINIMAX_QUADRATURE
RPA_NUM_QUAD_POINTS 16
&END
MEMORY 3000
NUMBER_PROC 1
&INTEGRALS
&WFC_GPW
CUTOFF 200
REL_CUTOFF 35
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
&END
CUTOFF 200
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
REL_CUTOFF 35
&END WFC_GPW
&END INTEGRALS
MEMORY 3000
NUMBER_PROC 1
&END
&RI_RPA
MINIMAX_QUADRATURE
RPA_NUM_QUAD_POINTS 16
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-32.xyz
COORD_FILE_FORMAT cp2k
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT cp2k
COORD_FILE_NAME ./H2O-32.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-RI-RPA-TZ
RUN_TYPE ENERGY
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL MEDIUM
&END GLOBAL

13
benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp
View file

@ -4,31 +4,32 @@
#CPQA INCLUDE ./H2O-32-PBE-TZ.inp
#CPQA INCLUDE ./H2O-32-RI-MP2-TZ.inp
&GLOBAL
PROJECT RI-MP2
PROGRAM FARMING
RUN_TYPE NONE
PREFERRED_DIAG_LIBRARY SL
PROGRAM FARMING
PROJECT RI-MP2
RUN_TYPE NONE
&PRINT OFF
&END PRINT
&END GLOBAL
&FARMING
NGROUP 1
# calculate DFT wave function
&JOB
DIRECTORY .
INPUT_FILE_NAME H2O-32-PBE-TZ.inp
INPUT_FILE_NAME H2O-32-PBE-TZ.inp
OUTPUT_FILE_NAME H2O-32-PBE-TZ.inp.log
&END JOB
# calculate HF wave function (using DFT guess)
&JOB
DIRECTORY .
INPUT_FILE_NAME H2O-32-HF-TZ.inp
INPUT_FILE_NAME H2O-32-HF-TZ.inp
OUTPUT_FILE_NAME H2O-32-HF-TZ.inp.log
&END JOB
# calculate RI-MP2 correlation energy
&JOB
DIRECTORY .
INPUT_FILE_NAME H2O-32-RI-MP2-TZ.inp
INPUT_FILE_NAME H2O-32-RI-MP2-TZ.inp
OUTPUT_FILE_NAME result.log
&END JOB
&END FARMING

11
benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
View file

@ -3,25 +3,26 @@
#CPQA INCLUDE ./H2O-32-PBE-TZ.inp
#CPQA INCLUDE ./H2O-32-RI-dRPA-TZ.inp
&GLOBAL
PROJECT RI-RPA
PROGRAM FARMING
RUN_TYPE NONE
PREFERRED_DIAG_LIBRARY SL
PROGRAM FARMING
PROJECT RI-RPA
RUN_TYPE NONE
&PRINT OFF
&END PRINT
&END GLOBAL
&FARMING
NGROUP 1
# calculate DFT wave function
&JOB
DIRECTORY .
INPUT_FILE_NAME H2O-32-PBE-TZ.inp
INPUT_FILE_NAME H2O-32-PBE-TZ.inp
OUTPUT_FILE_NAME H2O-32-PBE-TZ.inp.log
&END JOB
# calculate RI-RPA correlation energy
&JOB
DIRECTORY .
INPUT_FILE_NAME H2O-32-RI-dRPA-TZ.inp
INPUT_FILE_NAME H2O-32-RI-dRPA-TZ.inp
OUTPUT_FILE_NAME result.log
&END JOB
&END FARMING

60
benchmarks/QS_mp2_rpa/64-H2O/H2O-64-PBE-TZ.inp
View file

@ -1,27 +1,33 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT H2O-64-PBE-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS ATOMIC
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -30,27 +36,21 @@
&END DFT
&SUBSYS
&CELL
ABC 12.42 12.42 12.42
ABC 12.42 12.42 12.42
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-64.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-64.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64-PBE-TZ
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

108
benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp
View file

@ -1,90 +1,90 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT H2O-64-RI-MP2-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
FRACTION 1.0
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 6.0
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0
T_C_G_DATA ./t_c_g.dat
&END
T_C_G_DATA ./t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 1500
&END
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&END HF
&WF_CORRELATION
&RI_MP2
&END RI_MP2
MEMORY 1200
NUMBER_PROC 1
&INTEGRALS
&WFC_GPW
CUTOFF 300
REL_CUTOFF 50
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
&END
CUTOFF 300
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
REL_CUTOFF 50
&END WFC_GPW
&END INTEGRALS
MEMORY 1200
NUMBER_PROC 1
&END
&RI_MP2
&END RI_MP2
&END WF_CORRELATION
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.42 12.42 12.42
ABC 12.42 12.42 12.42
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-64.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-HF-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-64.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64-RI-MP2-TZ
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

122
benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp
View file

@ -1,91 +1,91 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT H2O-64-RI-dRPA-TZ
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
BASIS_SET_FILE_NAME ./BASIS_H2O
POTENTIAL_FILE_NAME ./POTENTIAL_H2O
WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 30
EPS_SCF 1.0E-6
MAX_SCF 30
SCF_GUESS RESTART
&OT
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_RPA
RPA_NUM_QUAD_POINTS 40
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0
T_C_G_DATA ./t_c_g.dat
&END
&MEMORY
MAX_MEMORY 0
&END
&END HF
&END
MEMORY 1200
NUMBER_PROC 1
&INTEGRALS
&WFC_GPW
CUTOFF 300
REL_CUTOFF 50
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
&END
CUTOFF 300
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
REL_CUTOFF 50
&END WFC_GPW
&END INTEGRALS
MEMORY 1200
NUMBER_PROC 1
&END
&RI_RPA
RPA_NUM_QUAD_POINTS 40
&HF
FRACTION 1.0
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 6.0
POTENTIAL_TYPE TRUNCATED
T_C_G_DATA ./t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 0
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&END HF
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.42 12.42 12.42
ABC 12.42 12.42 12.42
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./H2O-64.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI-cc-TZ
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./H2O-64.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64-RI-dRPA-TZ
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

6167
benchmarks/QS_ot_ls/H2O-1024.inp
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1559
benchmarks/QS_ot_ls/H2O-256.inp
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24588
benchmarks/QS_ot_ls/H2O-4096.inp
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393226
benchmarks/QS_ot_ls/H2O-65536.inp
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480
benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp
View file

@ -1,217 +1,43 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME BASIS_BENCH_ONLY
POTENTIAL_FILE_NAME GTH_POTENTIALS
PLUS_U_METHOD MULLIKEN_CHARGES
&MGRID
CUTOFF 400
NGRIDS 5
&RS_GRID
DISTRIBUTION_TYPE DISTRIBUTED
MAX_DISTRIBUTED_LEVEL 4
&END
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
LS_SCF
&END QS
&LS_SCF
EPS_SCF 1E-9
EPS_FILTER 1E-7
MAX_SCF 50
PURIFICATION_METHOD TRS4
MIXING_FRACTION 0.20
REPORT_ALL_SPARSITIES .FALSE.
MATRIX_CLUSTER_TYPE MOLECULAR
S_PRECONDITIONER NONE
&CURVY_STEPS
&END
&PAO
EPS_PAO 2.0E-7
MAX_CYCLES 4000
PARAMETERIZATION ROTINV
MIXING 0.5
MAX_PAO 0
PENALTY_STRENGTH 0.0
&MACHINE_LEARNING
&TRAINING_SET
./test-1_0.pao
./test2-1_0.pao
&END TRAINING_SET
METHOD GAUSSIAN_PROCESS
DESCRIPTOR OVERLAP
TOLERANCE 1000.0
GP_SCALE 0.15
GP_NOISE_VAR 0.0001
PRIOR MEAN
&END
!
! learning settings
!
! MIXING 0.3
! MAX_PAO 200000
! RESTART_FILE test2-1_0.pao
! REGULARIZATION 1.0E-3
! PRECONDITION YES
! ! PREOPT_DM_FILE test_LS_DM_SPIN_1_RESTART.dm
! LINPOT_PRECONDITION_DELTA 0.01
! LINPOT_INITGUESS_DELTA 1E+10 ! use zero as initial guess
! LINPOT_REGULARIZATION_DELTA 1E-6
! LINPOT_REGULARIZATION_STRENGTH 1E-3
&LINE_SEARCH
METHOD ADAPT
&END LINE_SEARCH
&PRINT
&RESTART
BACKUP_COPIES 10
&END RESTART
&ML_VARIANCE
FILENAME variance_md
&END
&FOCK_GAP
FILENAME gap_md
&END
&END PRINT
&END
&END
&XC
&XC_FUNCTIONAL
&PBE
&END
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
A 1.6435080453012679E+02 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 9.1184805784152502E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 8.0351424919394375E+01
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'tio2_in_acn.xyz'
&END COORD
&TOPOLOGY
CONNECTIVITY USER
PARA_RES .FALSE.
&END TOPOLOGY
&KIND HC
ELEMENT H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 4
BETA 3.04
WEIGHT 2.76
&END PAO_POTENTIAL
&PAO_DESCRIPTOR
BETA 0.16
WEIGHT 2.20
SCREENING 0.66
&END PAO_DESCRIPTOR
&END KIND
&KIND CT
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 4
BETA 1.91
WEIGHT 4.96
&END PAO_POTENTIAL
&PAO_DESCRIPTOR
BETA 0.08
WEIGHT 2.55
SCREENING 0.66
&END PAO_DESCRIPTOR
&END KIND
&KIND YC
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 4
BETA 1.91
WEIGHT 4.96
&END PAO_POTENTIAL
&PAO_DESCRIPTOR
BETA 0.08
WEIGHT 2.55
SCREENING 0.66
&END PAO_DESCRIPTOR
&END KIND
&KIND YN
ELEMENT N
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q5
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 4
BETA 1.91
WEIGHT 4.96
&END PAO_POTENTIAL
&PAO_DESCRIPTOR
BETA 0.095
WEIGHT 3.04
SCREENING 0.66
&END PAO_DESCRIPTOR
&END KIND
&KIND Ti
POTENTIAL GTH-PBE-q12
BASIS_SET TIO2-BASIS
&DFT_PLUS_U
L 2
U_MINUS_J [eV] 6.5
&END
PAO_BASIS_SIZE 10
&PAO_POTENTIAL
MAXL 4
BETA 1.91
WEIGHT 4.96
&END PAO_POTENTIAL
&PAO_DESCRIPTOR
BETA 0.086
WEIGHT 1.54
SCREENING 0.66
&END PAO_DESCRIPTOR
&END KIND
&KIND O
POTENTIAL GTH-PBE-q6
BASIS_SET TIO2-BASIS
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 4
BETA 1.91
WEIGHT 4.96
&END PAO_POTENTIAL
&PAO_DESCRIPTOR
BETA 0.099
WEIGHT 3.44
SCREENING 0.66
&END PAO_DESCRIPTOR
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
CALLGRAPH
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT pao_ml_md
RUN_TYPE MD
WALLTIME 84600
&END GLOBAL
&MOTION
&GEO_OPT
&LBFGS
TRUST_RADIUS 0.025
&END
OPTIMIZER LBFGS
MAX_ITER 100
&END
&MD
TEMPERATURE 300
TIMESTEP 0.5
STEPS 20
ENSEMBLE NVE
&END MD
&PRINT
&GEO_OPT
MAX_ITER 100
OPTIMIZER LBFGS
&LBFGS
TRUST_RADIUS 0.025
&END LBFGS
&END GEO_OPT
&MD
ENSEMBLE NVE
STEPS 20
TEMPERATURE 300
TIMESTEP 0.5
&END MD
&PRINT
&FORCES
&EACH
MD 1
&END EACH
&END FORCES
&RESTART
BACKUP_COPIES 3
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY
&EACH
MD 10
&END EACH
&END RESTART_HISTORY
&TRAJECTORY
&EACH
MD 1
@ -222,29 +48,205 @@
MD 1
&END EACH
&END VELOCITIES
&FORCES
&EACH
MD 1
&END EACH
&END FORCES
&RESTART_HISTORY
&EACH
MD 10
&END EACH
&END RESTART_HISTORY
&RESTART
BACKUP_COPIES 3
&EACH
MD 1
&END EACH
&END RESTART
&END PRINT
&END
&GLOBAL
PROJECT pao_ml_md
RUN_TYPE MD
PRINT_LEVEL MEDIUM
EXTENDED_FFT_LENGTHS
CALLGRAPH
WALLTIME 84600
&END GLOBAL
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME BASIS_BENCH_ONLY
PLUS_U_METHOD MULLIKEN_CHARGES
POTENTIAL_FILE_NAME GTH_POTENTIALS
&LS_SCF
EPS_FILTER 1E-7
EPS_SCF 1E-9
MATRIX_CLUSTER_TYPE MOLECULAR
MAX_SCF 50
MIXING_FRACTION 0.20
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES .FALSE.
S_PRECONDITIONER NONE
&CURVY_STEPS
&END CURVY_STEPS
&PAO
EPS_PAO 2.0E-7
MAX_CYCLES 4000
MAX_PAO 0
MIXING 0.5
PARAMETERIZATION ROTINV
PENALTY_STRENGTH 0.0
!
! learning settings
!
! MIXING 0.3
! MAX_PAO 200000
! RESTART_FILE test2-1_0.pao
! REGULARIZATION 1.0E-3
! PRECONDITION YES
! ! PREOPT_DM_FILE test_LS_DM_SPIN_1_RESTART.dm
! LINPOT_PRECONDITION_DELTA 0.01
! LINPOT_INITGUESS_DELTA 1E+10 ! use zero as initial guess
! LINPOT_REGULARIZATION_DELTA 1E-6
! LINPOT_REGULARIZATION_STRENGTH 1E-3
&LINE_SEARCH
METHOD ADAPT
&END LINE_SEARCH
&MACHINE_LEARNING
DESCRIPTOR OVERLAP
GP_NOISE_VAR 0.0001
GP_SCALE 0.15
METHOD GAUSSIAN_PROCESS
PRIOR MEAN
TOLERANCE 1000.0
&TRAINING_SET
./test-1_0.pao
./test2-1_0.pao
&END TRAINING_SET
&END MACHINE_LEARNING
&PRINT
&FOCK_GAP
FILENAME gap_md
&END FOCK_GAP
&ML_VARIANCE
FILENAME variance_md
&END ML_VARIANCE
&RESTART
BACKUP_COPIES 10
&END RESTART
&END PRINT
&END PAO
&END LS_SCF
&MGRID
CUTOFF 400
NGRIDS 5
&RS_GRID
DISTRIBUTION_TYPE DISTRIBUTED
MAX_DISTRIBUTED_LEVEL 4
&END RS_GRID
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
LS_SCF
&END QS
&XC
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
A 1.6435080453012679E+02 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 9.1184805784152502E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 8.0351424919394375E+01
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'tio2_in_acn.xyz'
&END COORD
&KIND HC
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT H
PAO_BASIS_SIZE 1
POTENTIAL GTH-PBE-q1
&PAO_DESCRIPTOR
BETA 0.16
SCREENING 0.66
WEIGHT 2.20
&END PAO_DESCRIPTOR
&PAO_POTENTIAL
BETA 3.04
MAXL 4
WEIGHT 2.76
&END PAO_POTENTIAL
&END KIND
&KIND CT
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT C
PAO_BASIS_SIZE 4
POTENTIAL GTH-PBE-q4
&PAO_DESCRIPTOR
BETA 0.08
SCREENING 0.66
WEIGHT 2.55
&END PAO_DESCRIPTOR
&PAO_POTENTIAL
BETA 1.91
MAXL 4
WEIGHT 4.96
&END PAO_POTENTIAL
&END KIND
&KIND YC
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT C
PAO_BASIS_SIZE 4
POTENTIAL GTH-PBE-q4
&PAO_DESCRIPTOR
BETA 0.08
SCREENING 0.66
WEIGHT 2.55
&END PAO_DESCRIPTOR
&PAO_POTENTIAL
BETA 1.91
MAXL 4
WEIGHT 4.96
&END PAO_POTENTIAL
&END KIND
&KIND YN
BASIS_SET DZVP-MOLOPT-GTH
ELEMENT N
PAO_BASIS_SIZE 4
POTENTIAL GTH-PBE-q5
&PAO_DESCRIPTOR
BETA 0.095
SCREENING 0.66
WEIGHT 3.04
&END PAO_DESCRIPTOR
&PAO_POTENTIAL
BETA 1.91
MAXL 4
WEIGHT 4.96
&END PAO_POTENTIAL
&END KIND
&KIND Ti
BASIS_SET TIO2-BASIS
PAO_BASIS_SIZE 10
POTENTIAL GTH-PBE-q12
&DFT_PLUS_U
L 2
U_MINUS_J [eV] 6.5
&END DFT_PLUS_U
&PAO_DESCRIPTOR
BETA 0.086
SCREENING 0.66
WEIGHT 1.54
&END PAO_DESCRIPTOR
&PAO_POTENTIAL
BETA 1.91
MAXL 4
WEIGHT 4.96
&END PAO_POTENTIAL
&END KIND
&KIND O
BASIS_SET TIO2-BASIS
PAO_BASIS_SIZE 4
POTENTIAL GTH-PBE-q6
&PAO_DESCRIPTOR
BETA 0.099
SCREENING 0.66
WEIGHT 3.44
&END PAO_DESCRIPTOR
&PAO_POTENTIAL
BETA 1.91
MAXL 4
WEIGHT 4.96
&END PAO_POTENTIAL
&END KIND
&TOPOLOGY
CONNECTIVITY USER
PARA_RES .FALSE.
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

122
benchmarks/QS_reference/w64DCSCAN.inp
View file

@ -1,29 +1,47 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2O-64
RUN_TYPE MD
&TIMINGS
THRESHOLD 0.001
&END TIMINGS
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_ADMM_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME BASIS_ADMM_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
METHOD BASIS_PROJECTION
EXCH_SCALING_MODEL NONE
EXCH_CORRECTION_FUNC NONE
&END
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC NONE
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END AUXILIARY_DENSITY_MATRIX_METHOD
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
MAX_ITER 50
EPS 1.E-9
&END
EPS 1.E-9
MAX_ITER 50
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END RESPONSE_SOLVER
&XC
&XC_FUNCTIONAL
&MGGA_X_R2SCAN
&END
&MGGA_C_R2SCAN
&END
&END MGGA_C_R2SCAN
&MGGA_X_R2SCAN
&END MGGA_X_R2SCAN
&END XC_FUNCTIONAL
&END XC
&END ENERGY_CORRECTION
@ -32,58 +50,54 @@
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
MIN_PAIR_LIST_RADIUS -1
METHOD GPW
MIN_PAIR_LIST_RADIUS -1
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
FRACTION 1.00
&HF_INFO ON
&END
&END HF_INFO
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 4.0
POTENTIAL_TYPE TRUNCATED
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
EPS_STORAGE_SCALING 0.01
MAX_MEMORY 500
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-08
SCREEN_ON_INITIAL_P .TRUE.
&END
&MEMORY
MAX_MEMORY 500
EPS_STORAGE_SCALING 0.01
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.0
T_C_G_DATA t_c_g.dat
&END
FRACTION 1.00
&END
&END SCREENING
&END HF
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q1
BASIS_SET AUX_FIT admm-dz-q1
@ -94,21 +108,9 @@
BASIS_SET AUX_FIT admm-dz-q6
POTENTIAL GTH-MGGA-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME geom.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

62
benchmarks/QS_reference/w64GAPW.inp
View file

@ -1,32 +1,50 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2O-64
RUN_TYPE MD
&TIMINGS
THRESHOLD 0.001
&END TIMINGS
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 280
REL_CUTOFF 60
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
METHOD GAPW
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -37,10 +55,6 @@
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVPP-MOLOPT-GGA-ae
POTENTIAL ALL
@ -49,21 +63,9 @@
BASIS_SET ORB TZVPP-MOLOPT-GGA-ae
POTENTIAL ALL
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME geom.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

62
benchmarks/QS_reference/w64PBE.inp
View file

@ -1,32 +1,50 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2O-64
RUN_TYPE MD
&TIMINGS
THRESHOLD 0.001
&END TIMINGS
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 400
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -37,10 +55,6 @@
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVP-MOLOPT-GGA-GTH-q1
POTENTIAL GTH-GGA-q1
@ -49,21 +63,9 @@
BASIS_SET ORB TZVP-MOLOPT-GGA-GTH-q6
POTENTIAL GTH-GGA-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME geom.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

116
benchmarks/QS_reference/w64PBE0.inp
View file

@ -1,76 +1,90 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2O-64
RUN_TYPE MD
&TIMINGS
THRESHOLD 0.001
&END TIMINGS
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_ADMM_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME BASIS_ADMM_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC OPTX
EXCH_SCALING_MODEL MERLOT
METHOD CHARGE_CONSTRAINED_PROJECTION
&END AUXILIARY_DENSITY_MATRIX_METHOD
&MGRID
CUTOFF 400
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
MIN_PAIR_LIST_RADIUS -1
METHOD GPW
MIN_PAIR_LIST_RADIUS -1
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
METHOD CHARGE_CONSTRAINED_PROJECTION
EXCH_SCALING_MODEL MERLOT
EXCH_CORRECTION_FUNC OPTX
&END
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&PBE
SCALE_X 0.75
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&HF_INFO ON
&END
&END HF_INFO
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 5.0
POTENTIAL_TYPE TRUNCATED
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
EPS_STORAGE_SCALING 0.01
MAX_MEMORY 500
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-08
SCREEN_ON_INITIAL_P .TRUE.
&END
&MEMORY
MAX_MEMORY 500
EPS_STORAGE_SCALING 0.01
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 5.0
T_C_G_DATA t_c_g.dat
&END
FRACTION 0.25
&END
&END SCREENING
&END HF
&XC_FUNCTIONAL PBE
&PBE
SCALE_C 1.0
SCALE_X 0.75
&END PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVP-MOLOPT-HYB-GTH-q1
BASIS_SET AUX_FIT admm-dz-q1
@ -81,21 +95,9 @@
BASIS_SET AUX_FIT admm-dz-q6
POTENTIAL GTH-HYB-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME geom.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

74
benchmarks/QS_reference/w64SCAN.inp
View file

@ -1,50 +1,64 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2O-64
RUN_TYPE MD
&TIMINGS
THRESHOLD 0.001
&END TIMINGS
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&MGRID
CUTOFF 800
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL
&MGGA_X_R2SCAN
&END
&MGGA_C_R2SCAN
&END
&END XC_FUNCTIONAL
&XC_FUNCTIONAL
&MGGA_C_R2SCAN
&END MGGA_C_R2SCAN
&MGGA_X_R2SCAN
&END MGGA_X_R2SCAN
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q1
POTENTIAL GTH-MGGA-q1
@ -53,21 +67,9 @@
BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q6
POTENTIAL GTH-MGGA-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME geom.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

5741
benchmarks/QS_rubri/rubredoxin_b3lyp.inp
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File diff suppressed because it is too large Load diff

5743
benchmarks/QS_rubri/rubredoxin_gga.inp
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File diff suppressed because it is too large Load diff

63
benchmarks/QS_single_node/GW_PBE_4benzene.inp
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@ -1,72 +1,59 @@
&GLOBAL
PROJECT GW_PBE_4benzene
PRINT_LEVEL MEDIUM
PROJECT GW_PBE_4benzene
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME GTH_POTENTIALS
SORT_BASIS EXP
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 100
REL_CUTOFF 20
CUTOFF 100
REL_CUTOFF 20
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&QS
METHOD GPW
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-30
METHOD GPW
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
MAX_SCF 100
SCF_GUESS ATOMIC
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&PBE
&END
&END XC_FUNCTIONAL
&WF_CORRELATION
&LOW_SCALING
&END
&END LOW_SCALING
&RI_RPA
RPA_NUM_QUAD_POINTS 10
&GW
RI_SIGMA_X TRUE
RI_SIGMA_X TRUE
&END GW
&END RI_RPA
&END
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&PBE
&END PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 12.000 35.000 5.000
ABC [angstrom] 12.000 35.000 5.000
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
&CENTER_COORDINATES
&END
&END TOPOLOGY
&COORD
C -1.13571 0.81699 0.00000
C 0.13967 1.39205 0.00000
@ -117,5 +104,19 @@
H 0.26235 15.12763 -0.00000
H 2.52435 16.14763 -0.00000
&END COORD
&KIND H
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

452
benchmarks/QS_single_node/H2O-gga.inp
View file

@ -1,3 +1,30 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2O-64
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&PRINT
&ENERGY OFF
&END ENERGY
&END PRINT
&END MD
&PRINT
&RESTART OFF
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&TRAJECTORY OFF
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
@ -9,24 +36,22 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
PRECOND_SOLVER INVERSE_UPDATE
MINIMIZER DIIS
&END OT
&PRINT
&RESTART OFF
&END
&END
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END RESTART
&END PRINT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
@ -37,200 +62,200 @@
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
# 64 H2O (TIP5P,1bar,300K) a = 12.4138
# 64 H2O (TIP5P,1bar,300K) a = 12.4138
&COORD
O 12.235322 1.376642 10.869880
O 6.445390 3.706940 8.650794
O 0.085977 2.181322 8.276663
O 12.052554 2.671366 2.147199
O 12.250036 4.190930 12.092014
O 7.187422 0.959062 4.733469
O 8.346457 7.210040 4.667644
O 12.361546 11.527875 8.106887
O 3.299984 4.440816 9.193275
O 2.855829 3.759909 6.552815
O 1.392494 6.362753 0.586172
O 1.858645 8.694013 2.068738
O 3.770231 12.094519 8.652183
O 6.432508 3.669828 2.772418
O 1.998724 1.820217 4.876440
O 8.248581 2.404730 6.931303
O 5.753814 3.360029 12.461534
O 11.322212 5.649239 2.236798
O 4.277318 2.113956 10.590808
O 5.405015 3.349247 5.484702
O 6.493278 11.869958 0.684912
O 3.275250 2.346576 2.425241
O 7.981003 6.352512 7.507970
O 5.985990 6.512854 12.194648
O 10.636714 11.856872 12.209540
O 9.312283 3.670384 3.508594
O 1.106885 5.830301 6.638695
O 8.008007 3.326363 10.869818
O 12.403000 9.687405 11.761901
O 4.219782 7.085315 8.153470
O 3.781557 8.203821 11.563272
O 11.088898 4.532081 7.809475
O 10.387548 8.408890 1.017882
O 1.979016 6.418091 10.374159
O 4.660547 0.549666 5.617403
O 8.745880 12.256257 8.089383
O 2.662041 10.489890 0.092980
O 7.241661 10.471815 4.226946
O 2.276827 0.276647 10.810417
O 8.887733 0.946877 1.333885
O 1.943554 8.088552 7.567650
O 9.667942 8.056759 9.868847
O 10.905491 8.339638 6.484782
O 3.507733 4.862402 1.557439
O 8.010457 8.642846 12.055969
O 8.374446 10.035932 6.690309
O 5.635247 6.076875 5.563993
O 11.728434 1.601906 5.079475
O 9.771134 9.814114 3.548703
O 3.944355 10.563450 4.687536
O 0.890357 6.382287 4.065806
O 6.862447 6.425182 2.488202
O 3.813963 6.595122 3.762649
O 6.562448 8.295463 8.807182
O 9.809455 0.143325 3.886553
O 4.117074 11.661225 2.221679
O 5.295317 8.735561 2.763183
O 9.971999 5.379339 5.340378
O 12.254708 8.643874 3.957116
O 2.344274 10.761274 6.829162
O 7.013416 0.643488 10.518797
O 5.152349 10.233624 10.359388
O 11.184278 5.884064 10.298279
O 12.252335 8.974142 9.070831
H 12.415139 2.233125 11.257611
H 11.922476 1.573799 9.986994
H 5.608192 3.371543 8.971482
H 6.731226 3.060851 8.004962
H -0.169205 1.565594 7.589645
H -0.455440 2.954771 8.118939
H 12.125168 2.826463 1.205443
H 12.888828 2.969761 2.504745
H 11.553255 4.386613 11.465566
H 12.818281 4.960808 12.067151
H 7.049495 1.772344 4.247898
H 6.353019 0.798145 5.174047
H 7.781850 7.384852 5.420566
H 9.103203 6.754017 5.035898
H 12.771232 11.788645 8.931744
H 12.018035 10.650652 8.276334
H 3.557245 3.792529 9.848846
H 2.543844 4.884102 9.577958
H 2.320235 4.521250 6.329813
H 2.872128 3.749963 7.509824
H 1.209685 7.121391 1.140501
H 2.238885 6.038801 0.894245
H 2.763109 8.856353 2.336735
H 1.329379 9.047369 2.783755
H 4.315639 11.533388 9.203449
H 3.098742 12.433043 9.244412
H 5.987369 3.448974 3.590530
H 5.813096 3.419344 2.086985
H 1.057126 1.675344 4.969379
H 2.248496 2.292119 5.670892
H 8.508264 1.653337 7.464411
H 8.066015 2.034597 6.067646
H 5.197835 2.915542 11.821572
H 6.630900 3.329981 12.079371
H 10.788986 6.436672 2.127933
H 11.657923 5.463602 1.359832
H 3.544476 1.634958 10.977765
H 4.755770 1.455054 10.087655
H 4.465371 3.375459 5.665294
H 5.682663 4.264430 5.524498
H 6.174815 11.778676 1.582954
H 5.713640 12.089924 0.174999
H 3.476076 1.498708 2.028983
H 2.730229 2.134295 3.182949
H 7.119624 5.936450 7.474030
H 8.536492 5.799405 6.958665
H 5.909499 5.717477 11.667621
H 6.125402 6.196758 13.087330
H 11.203499 12.513536 11.804844
H 10.260930 12.300153 12.970145
H 9.985036 3.927685 2.878172
H 8.545584 3.468329 2.972331
H 1.399882 6.620092 7.093246
H 0.963561 6.112523 5.735345
H 8.067363 3.674002 9.979955
H 8.000737 2.375959 10.756190
H 11.821629 10.402510 12.020482
H 12.206854 8.983242 12.379892
H 3.461473 7.606485 7.889688
H 3.844478 6.304711 8.560946
H 3.179884 7.585614 11.148494
H 4.401957 7.652030 12.039573
H 11.573777 5.053211 7.169515
H 10.342076 4.186083 7.320831
H 10.065640 8.919194 1.760981
H 9.629585 8.322499 0.439729
H 1.396302 6.546079 9.625630
H 1.405516 6.479759 11.138049
H 4.024008 1.232518 5.405828
H 4.736858 0.579881 6.571077
H 9.452293 12.313381 8.732772
H 8.976559 11.502788 7.545965
H 1.834701 10.012311 0.153462
H 3.295197 9.836403 -0.204175
H 7.056724 11.401702 4.095264
H 6.499038 10.020287 3.825865
H 1.365541 0.487338 11.013887
H 2.501591 -0.428131 11.417871
H 8.644279 1.812362 1.005409
H 8.142674 0.388030 1.112955
H 1.272659 8.365063 8.191888
H 2.142485 8.877768 7.063867
H 8.961493 7.826192 9.265523
H 9.227102 8.487654 10.601118
H 10.150144 7.758934 6.392768
H 10.596082 9.187988 6.167290
H 3.463106 4.096188 2.129414
H 3.919461 4.539801 0.755791
H 7.418998 9.394959 12.028876
H 7.430413 7.883095 12.106546
H 7.972905 10.220334 5.841196
H 7.675111 9.631498 7.203725
H 5.332446 6.381336 6.419473
H 5.000025 6.434186 4.943466
H 11.575078 2.271167 4.412540
H 11.219802 0.847030 4.783357
H 8.865342 9.721516 3.843998
H 10.000732 10.719285 3.758898
H 3.186196 10.476397 5.265333
H 4.407331 11.335128 5.013723
H 0.558187 7.255936 3.859331
H 0.341672 5.789383 3.552346
H 7.459933 6.526049 3.229193
H 6.696228 5.483739 2.440372
H 3.864872 6.313007 2.849385
H 2.876419 6.621201 3.953862
H 5.631529 8.079145 8.753997
H 7.003296 7.568245 8.367822
H 9.615413 0.527902 3.031755
H 8.962985 0.109366 4.332162
H 3.825854 11.139182 1.474087
H 4.063988 11.063232 2.967211
H 5.784391 7.914558 2.708486
H 4.780461 8.655167 3.566110
H 10.880659 5.444664 5.046607
H 9.593331 4.687991 4.797350
H 11.562317 8.960134 3.376765
H 11.926084 8.816948 4.839320
H 2.856874 11.297981 7.433660
H 1.492332 11.195517 6.786033
H 7.145820 0.090200 9.749009
H 7.227275 0.077690 11.260665
H 4.662021 9.538430 10.798155
H 5.994537 9.833472 10.142985
H 10.544299 6.595857 10.301445
H 11.281750 5.653082 9.374494
H 12.103020 8.841164 10.006916
H 11.491592 8.576221 8.647557
O 12.235322 1.376642 10.869880
O 6.445390 3.706940 8.650794
O 0.085977 2.181322 8.276663
O 12.052554 2.671366 2.147199
O 12.250036 4.190930 12.092014
O 7.187422 0.959062 4.733469
O 8.346457 7.210040 4.667644
O 12.361546 11.527875 8.106887
O 3.299984 4.440816 9.193275
O 2.855829 3.759909 6.552815
O 1.392494 6.362753 0.586172
O 1.858645 8.694013 2.068738
O 3.770231 12.094519 8.652183
O 6.432508 3.669828 2.772418
O 1.998724 1.820217 4.876440
O 8.248581 2.404730 6.931303
O 5.753814 3.360029 12.461534
O 11.322212 5.649239 2.236798
O 4.277318 2.113956 10.590808
O 5.405015 3.349247 5.484702
O 6.493278 11.869958 0.684912
O 3.275250 2.346576 2.425241
O 7.981003 6.352512 7.507970
O 5.985990 6.512854 12.194648
O 10.636714 11.856872 12.209540
O 9.312283 3.670384 3.508594
O 1.106885 5.830301 6.638695
O 8.008007 3.326363 10.869818
O 12.403000 9.687405 11.761901
O 4.219782 7.085315 8.153470
O 3.781557 8.203821 11.563272
O 11.088898 4.532081 7.809475
O 10.387548 8.408890 1.017882
O 1.979016 6.418091 10.374159
O 4.660547 0.549666 5.617403
O 8.745880 12.256257 8.089383
O 2.662041 10.489890 0.092980
O 7.241661 10.471815 4.226946
O 2.276827 0.276647 10.810417
O 8.887733 0.946877 1.333885
O 1.943554 8.088552 7.567650
O 9.667942 8.056759 9.868847
O 10.905491 8.339638 6.484782
O 3.507733 4.862402 1.557439
O 8.010457 8.642846 12.055969
O 8.374446 10.035932 6.690309
O 5.635247 6.076875 5.563993
O 11.728434 1.601906 5.079475
O 9.771134 9.814114 3.548703
O 3.944355 10.563450 4.687536
O 0.890357 6.382287 4.065806
O 6.862447 6.425182 2.488202
O 3.813963 6.595122 3.762649
O 6.562448 8.295463 8.807182
O 9.809455 0.143325 3.886553
O 4.117074 11.661225 2.221679
O 5.295317 8.735561 2.763183
O 9.971999 5.379339 5.340378
O 12.254708 8.643874 3.957116
O 2.344274 10.761274 6.829162
O 7.013416 0.643488 10.518797
O 5.152349 10.233624 10.359388
O 11.184278 5.884064 10.298279
O 12.252335 8.974142 9.070831
H 12.415139 2.233125 11.257611
H 11.922476 1.573799 9.986994
H 5.608192 3.371543 8.971482
H 6.731226 3.060851 8.004962
H -0.169205 1.565594 7.589645
H -0.455440 2.954771 8.118939
H 12.125168 2.826463 1.205443
H 12.888828 2.969761 2.504745
H 11.553255 4.386613 11.465566
H 12.818281 4.960808 12.067151
H 7.049495 1.772344 4.247898
H 6.353019 0.798145 5.174047
H 7.781850 7.384852 5.420566
H 9.103203 6.754017 5.035898
H 12.771232 11.788645 8.931744
H 12.018035 10.650652 8.276334
H 3.557245 3.792529 9.848846
H 2.543844 4.884102 9.577958
H 2.320235 4.521250 6.329813
H 2.872128 3.749963 7.509824
H 1.209685 7.121391 1.140501
H 2.238885 6.038801 0.894245
H 2.763109 8.856353 2.336735
H 1.329379 9.047369 2.783755
H 4.315639 11.533388 9.203449
H 3.098742 12.433043 9.244412
H 5.987369 3.448974 3.590530
H 5.813096 3.419344 2.086985
H 1.057126 1.675344 4.969379
H 2.248496 2.292119 5.670892
H 8.508264 1.653337 7.464411
H 8.066015 2.034597 6.067646
H 5.197835 2.915542 11.821572
H 6.630900 3.329981 12.079371
H 10.788986 6.436672 2.127933
H 11.657923 5.463602 1.359832
H 3.544476 1.634958 10.977765
H 4.755770 1.455054 10.087655
H 4.465371 3.375459 5.665294
H 5.682663 4.264430 5.524498
H 6.174815 11.778676 1.582954
H 5.713640 12.089924 0.174999
H 3.476076 1.498708 2.028983
H 2.730229 2.134295 3.182949
H 7.119624 5.936450 7.474030
H 8.536492 5.799405 6.958665
H 5.909499 5.717477 11.667621
H 6.125402 6.196758 13.087330
H 11.203499 12.513536 11.804844
H 10.260930 12.300153 12.970145
H 9.985036 3.927685 2.878172
H 8.545584 3.468329 2.972331
H 1.399882 6.620092 7.093246
H 0.963561 6.112523 5.735345
H 8.067363 3.674002 9.979955
H 8.000737 2.375959 10.756190
H 11.821629 10.402510 12.020482
H 12.206854 8.983242 12.379892
H 3.461473 7.606485 7.889688
H 3.844478 6.304711 8.560946
H 3.179884 7.585614 11.148494
H 4.401957 7.652030 12.039573
H 11.573777 5.053211 7.169515
H 10.342076 4.186083 7.320831
H 10.065640 8.919194 1.760981
H 9.629585 8.322499 0.439729
H 1.396302 6.546079 9.625630
H 1.405516 6.479759 11.138049
H 4.024008 1.232518 5.405828
H 4.736858 0.579881 6.571077
H 9.452293 12.313381 8.732772
H 8.976559 11.502788 7.545965
H 1.834701 10.012311 0.153462
H 3.295197 9.836403 -0.204175
H 7.056724 11.401702 4.095264
H 6.499038 10.020287 3.825865
H 1.365541 0.487338 11.013887
H 2.501591 -0.428131 11.417871
H 8.644279 1.812362 1.005409
H 8.142674 0.388030 1.112955
H 1.272659 8.365063 8.191888
H 2.142485 8.877768 7.063867
H 8.961493 7.826192 9.265523
H 9.227102 8.487654 10.601118
H 10.150144 7.758934 6.392768
H 10.596082 9.187988 6.167290
H 3.463106 4.096188 2.129414
H 3.919461 4.539801 0.755791
H 7.418998 9.394959 12.028876
H 7.430413 7.883095 12.106546
H 7.972905 10.220334 5.841196
H 7.675111 9.631498 7.203725
H 5.332446 6.381336 6.419473
H 5.000025 6.434186 4.943466
H 11.575078 2.271167 4.412540
H 11.219802 0.847030 4.783357
H 8.865342 9.721516 3.843998
H 10.000732 10.719285 3.758898
H 3.186196 10.476397 5.265333
H 4.407331 11.335128 5.013723
H 0.558187 7.255936 3.859331
H 0.341672 5.789383 3.552346
H 7.459933 6.526049 3.229193
H 6.696228 5.483739 2.440372
H 3.864872 6.313007 2.849385
H 2.876419 6.621201 3.953862
H 5.631529 8.079145 8.753997
H 7.003296 7.568245 8.367822
H 9.615413 0.527902 3.031755
H 8.962985 0.109366 4.332162
H 3.825854 11.139182 1.474087
H 4.063988 11.063232 2.967211
H 5.784391 7.914558 2.708486
H 4.780461 8.655167 3.566110
H 10.880659 5.444664 5.046607
H 9.593331 4.687991 4.797350
H 11.562317 8.960134 3.376765
H 11.926084 8.816948 4.839320
H 2.856874 11.297981 7.433660
H 1.492332 11.195517 6.786033
H 7.145820 0.090200 9.749009
H 7.227275 0.077690 11.260665
H 4.662021 9.538430 10.798155
H 5.994537 9.833472 10.142985
H 10.544299 6.595857 10.301445
H 11.281750 5.653082 9.374494
H 12.103020 8.841164 10.006916
H 11.491592 8.576221 8.647557
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
@ -242,28 +267,3 @@
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&PRINT
&ENERGY OFF
&END
&END
&END MD
&PRINT
&RESTART_HISTORY OFF
&END
&RESTART OFF
&END
&TRAJECTORY OFF
&END
&END
&END MOTION

470
benchmarks/QS_single_node/H2O-hyb.inp
View file

@ -1,261 +1,276 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT H2O-64
RUN_TYPE ENERGY
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
BASIS_SET_FILE_NAME BASIS_ADMM
POTENTIAL_FILE_NAME POTENTIAL
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD MO_DIAG
METHOD BASIS_PROJECTION
&END AUXILIARY_DENSITY_MATRIX_METHOD
&MGRID
CUTOFF 280
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD MO_DIAG
&END
&SCF
SCF_GUESS ATOMIC
EPS_SCF 3.0E-3
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
PRECOND_SOLVER INVERSE_UPDATE
MINIMIZER DIIS
&END OT
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
SCALE_X 0.75
SCALE_C 1.0
&END
&PBE_HOLE_T_C_LR
CUTOFF_RADIUS 2.0
SCALE_X 0.25
&END
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 2.0
POTENTIAL_TYPE TRUNCATED
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 20000
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P FALSE
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
&END SCREENING
&END HF
&XC_FUNCTIONAL
&PBE
SCALE_C 1.0
SCALE_X 0.75
&END PBE
&PBE_HOLE_T_C_LR
CUTOFF_RADIUS 2.0
T_C_G_DATA t_c_g.dat
&END
&MEMORY
MAX_MEMORY 20000
&END
&END
SCALE_X 0.25
&END PBE_HOLE_T_C_LR
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
# 64 H2O (TIP5P,1bar,300K) a = 12.4138
# 64 H2O (TIP5P,1bar,300K) a = 12.4138
&COORD
O 12.235322 1.376642 10.869880
O 6.445390 3.706940 8.650794
O 0.085977 2.181322 8.276663
O 12.052554 2.671366 2.147199
O 12.250036 4.190930 12.092014
O 7.187422 0.959062 4.733469
O 8.346457 7.210040 4.667644
O 12.361546 11.527875 8.106887
O 3.299984 4.440816 9.193275
O 2.855829 3.759909 6.552815
O 1.392494 6.362753 0.586172
O 1.858645 8.694013 2.068738
O 3.770231 12.094519 8.652183
O 6.432508 3.669828 2.772418
O 1.998724 1.820217 4.876440
O 8.248581 2.404730 6.931303
O 5.753814 3.360029 12.461534
O 11.322212 5.649239 2.236798
O 4.277318 2.113956 10.590808
O 5.405015 3.349247 5.484702
O 6.493278 11.869958 0.684912
O 3.275250 2.346576 2.425241
O 7.981003 6.352512 7.507970
O 5.985990 6.512854 12.194648
O 10.636714 11.856872 12.209540
O 9.312283 3.670384 3.508594
O 1.106885 5.830301 6.638695
O 8.008007 3.326363 10.869818
O 12.403000 9.687405 11.761901
O 4.219782 7.085315 8.153470
O 3.781557 8.203821 11.563272
O 11.088898 4.532081 7.809475
O 10.387548 8.408890 1.017882
O 1.979016 6.418091 10.374159
O 4.660547 0.549666 5.617403
O 8.745880 12.256257 8.089383
O 2.662041 10.489890 0.092980
O 7.241661 10.471815 4.226946
O 2.276827 0.276647 10.810417
O 8.887733 0.946877 1.333885
O 1.943554 8.088552 7.567650
O 9.667942 8.056759 9.868847
O 10.905491 8.339638 6.484782
O 3.507733 4.862402 1.557439
O 8.010457 8.642846 12.055969
O 8.374446 10.035932 6.690309
O 5.635247 6.076875 5.563993
O 11.728434 1.601906 5.079475
O 9.771134 9.814114 3.548703
O 3.944355 10.563450 4.687536
O 0.890357 6.382287 4.065806
O 6.862447 6.425182 2.488202
O 3.813963 6.595122 3.762649
O 6.562448 8.295463 8.807182
O 9.809455 0.143325 3.886553
O 4.117074 11.661225 2.221679
O 5.295317 8.735561 2.763183
O 9.971999 5.379339 5.340378
O 12.254708 8.643874 3.957116
O 2.344274 10.761274 6.829162
O 7.013416 0.643488 10.518797
O 5.152349 10.233624 10.359388
O 11.184278 5.884064 10.298279
O 12.252335 8.974142 9.070831
H 12.415139 2.233125 11.257611
H 11.922476 1.573799 9.986994
H 5.608192 3.371543 8.971482
H 6.731226 3.060851 8.004962
H -0.169205 1.565594 7.589645
H -0.455440 2.954771 8.118939
H 12.125168 2.826463 1.205443
H 12.888828 2.969761 2.504745
H 11.553255 4.386613 11.465566
H 12.818281 4.960808 12.067151
H 7.049495 1.772344 4.247898
H 6.353019 0.798145 5.174047
H 7.781850 7.384852 5.420566
H 9.103203 6.754017 5.035898
H 12.771232 11.788645 8.931744
H 12.018035 10.650652 8.276334
H 3.557245 3.792529 9.848846
H 2.543844 4.884102 9.577958
H 2.320235 4.521250 6.329813
H 2.872128 3.749963 7.509824
H 1.209685 7.121391 1.140501
H 2.238885 6.038801 0.894245
H 2.763109 8.856353 2.336735
H 1.329379 9.047369 2.783755
H 4.315639 11.533388 9.203449
H 3.098742 12.433043 9.244412
H 5.987369 3.448974 3.590530
H 5.813096 3.419344 2.086985
H 1.057126 1.675344 4.969379
H 2.248496 2.292119 5.670892
H 8.508264 1.653337 7.464411
H 8.066015 2.034597 6.067646
H 5.197835 2.915542 11.821572
H 6.630900 3.329981 12.079371
H 10.788986 6.436672 2.127933
H 11.657923 5.463602 1.359832
H 3.544476 1.634958 10.977765
H 4.755770 1.455054 10.087655
H 4.465371 3.375459 5.665294
H 5.682663 4.264430 5.524498
H 6.174815 11.778676 1.582954
H 5.713640 12.089924 0.174999
H 3.476076 1.498708 2.028983
H 2.730229 2.134295 3.182949
H 7.119624 5.936450 7.474030
H 8.536492 5.799405 6.958665
H 5.909499 5.717477 11.667621
H 6.125402 6.196758 13.087330
H 11.203499 12.513536 11.804844
H 10.260930 12.300153 12.970145
H 9.985036 3.927685 2.878172
H 8.545584 3.468329 2.972331
H 1.399882 6.620092 7.093246
H 0.963561 6.112523 5.735345
H 8.067363 3.674002 9.979955
H 8.000737 2.375959 10.756190
H 11.821629 10.402510 12.020482
H 12.206854 8.983242 12.379892
H 3.461473 7.606485 7.889688
H 3.844478 6.304711 8.560946
H 3.179884 7.585614 11.148494
H 4.401957 7.652030 12.039573
H 11.573777 5.053211 7.169515
H 10.342076 4.186083 7.320831
H 10.065640 8.919194 1.760981
H 9.629585 8.322499 0.439729
H 1.396302 6.546079 9.625630
H 1.405516 6.479759 11.138049
H 4.024008 1.232518 5.405828
H 4.736858 0.579881 6.571077
H 9.452293 12.313381 8.732772
H 8.976559 11.502788 7.545965
H 1.834701 10.012311 0.153462
H 3.295197 9.836403 -0.204175
H 7.056724 11.401702 4.095264
H 6.499038 10.020287 3.825865
H 1.365541 0.487338 11.013887
H 2.501591 -0.428131 11.417871
H 8.644279 1.812362 1.005409
H 8.142674 0.388030 1.112955
H 1.272659 8.365063 8.191888
H 2.142485 8.877768 7.063867
H 8.961493 7.826192 9.265523
H 9.227102 8.487654 10.601118
H 10.150144 7.758934 6.392768
H 10.596082 9.187988 6.167290
H 3.463106 4.096188 2.129414
H 3.919461 4.539801 0.755791
H 7.418998 9.394959 12.028876
H 7.430413 7.883095 12.106546
H 7.972905 10.220334 5.841196
H 7.675111 9.631498 7.203725
H 5.332446 6.381336 6.419473
H 5.000025 6.434186 4.943466
H 11.575078 2.271167 4.412540
H 11.219802 0.847030 4.783357
H 8.865342 9.721516 3.843998
H 10.000732 10.719285 3.758898
H 3.186196 10.476397 5.265333
H 4.407331 11.335128 5.013723
H 0.558187 7.255936 3.859331
H 0.341672 5.789383 3.552346
H 7.459933 6.526049 3.229193
H 6.696228 5.483739 2.440372
H 3.864872 6.313007 2.849385
H 2.876419 6.621201 3.953862
H 5.631529 8.079145 8.753997
H 7.003296 7.568245 8.367822
H 9.615413 0.527902 3.031755
H 8.962985 0.109366 4.332162
H 3.825854 11.139182 1.474087
H 4.063988 11.063232 2.967211
H 5.784391 7.914558 2.708486
H 4.780461 8.655167 3.566110
H 10.880659 5.444664 5.046607
H 9.593331 4.687991 4.797350
H 11.562317 8.960134 3.376765
H 11.926084 8.816948 4.839320
H 2.856874 11.297981 7.433660
H 1.492332 11.195517 6.786033
H 7.145820 0.090200 9.749009
H 7.227275 0.077690 11.260665
H 4.662021 9.538430 10.798155
H 5.994537 9.833472 10.142985
H 10.544299 6.595857 10.301445
H 11.281750 5.653082 9.374494
H 12.103020 8.841164 10.006916
H 11.491592 8.576221 8.647557
O 12.235322 1.376642 10.869880
O 6.445390 3.706940 8.650794
O 0.085977 2.181322 8.276663
O 12.052554 2.671366 2.147199
O 12.250036 4.190930 12.092014
O 7.187422 0.959062 4.733469
O 8.346457 7.210040 4.667644
O 12.361546 11.527875 8.106887
O 3.299984 4.440816 9.193275
O 2.855829 3.759909 6.552815
O 1.392494 6.362753 0.586172
O 1.858645 8.694013 2.068738
O 3.770231 12.094519 8.652183
O 6.432508 3.669828 2.772418
O 1.998724 1.820217 4.876440
O 8.248581 2.404730 6.931303
O 5.753814 3.360029 12.461534
O 11.322212 5.649239 2.236798
O 4.277318 2.113956 10.590808
O 5.405015 3.349247 5.484702
O 6.493278 11.869958 0.684912
O 3.275250 2.346576 2.425241
O 7.981003 6.352512 7.507970
O 5.985990 6.512854 12.194648
O 10.636714 11.856872 12.209540
O 9.312283 3.670384 3.508594
O 1.106885 5.830301 6.638695
O 8.008007 3.326363 10.869818
O 12.403000 9.687405 11.761901
O 4.219782 7.085315 8.153470
O 3.781557 8.203821 11.563272
O 11.088898 4.532081 7.809475
O 10.387548 8.408890 1.017882
O 1.979016 6.418091 10.374159
O 4.660547 0.549666 5.617403
O 8.745880 12.256257 8.089383
O 2.662041 10.489890 0.092980
O 7.241661 10.471815 4.226946
O 2.276827 0.276647 10.810417
O 8.887733 0.946877 1.333885
O 1.943554 8.088552 7.567650
O 9.667942 8.056759 9.868847
O 10.905491 8.339638 6.484782
O 3.507733 4.862402 1.557439
O 8.010457 8.642846 12.055969
O 8.374446 10.035932 6.690309
O 5.635247 6.076875 5.563993
O 11.728434 1.601906 5.079475
O 9.771134 9.814114 3.548703
O 3.944355 10.563450 4.687536
O 0.890357 6.382287 4.065806
O 6.862447 6.425182 2.488202
O 3.813963 6.595122 3.762649
O 6.562448 8.295463 8.807182
O 9.809455 0.143325 3.886553
O 4.117074 11.661225 2.221679
O 5.295317 8.735561 2.763183
O 9.971999 5.379339 5.340378
O 12.254708 8.643874 3.957116
O 2.344274 10.761274 6.829162
O 7.013416 0.643488 10.518797
O 5.152349 10.233624 10.359388
O 11.184278 5.884064 10.298279
O 12.252335 8.974142 9.070831
H 12.415139 2.233125 11.257611
H 11.922476 1.573799 9.986994
H 5.608192 3.371543 8.971482
H 6.731226 3.060851 8.004962
H -0.169205 1.565594 7.589645
H -0.455440 2.954771 8.118939
H 12.125168 2.826463 1.205443
H 12.888828 2.969761 2.504745
H 11.553255 4.386613 11.465566
H 12.818281 4.960808 12.067151
H 7.049495 1.772344 4.247898
H 6.353019 0.798145 5.174047
H 7.781850 7.384852 5.420566
H 9.103203 6.754017 5.035898
H 12.771232 11.788645 8.931744
H 12.018035 10.650652 8.276334
H 3.557245 3.792529 9.848846
H 2.543844 4.884102 9.577958
H 2.320235 4.521250 6.329813
H 2.872128 3.749963 7.509824
H 1.209685 7.121391 1.140501
H 2.238885 6.038801 0.894245
H 2.763109 8.856353 2.336735
H 1.329379 9.047369 2.783755
H 4.315639 11.533388 9.203449
H 3.098742 12.433043 9.244412
H 5.987369 3.448974 3.590530
H 5.813096 3.419344 2.086985
H 1.057126 1.675344 4.969379
H 2.248496 2.292119 5.670892
H 8.508264 1.653337 7.464411
H 8.066015 2.034597 6.067646
H 5.197835 2.915542 11.821572
H 6.630900 3.329981 12.079371
H 10.788986 6.436672 2.127933
H 11.657923 5.463602 1.359832
H 3.544476 1.634958 10.977765
H 4.755770 1.455054 10.087655
H 4.465371 3.375459 5.665294
H 5.682663 4.264430 5.524498
H 6.174815 11.778676 1.582954
H 5.713640 12.089924 0.174999
H 3.476076 1.498708 2.028983
H 2.730229 2.134295 3.182949
H 7.119624 5.936450 7.474030
H 8.536492 5.799405 6.958665
H 5.909499 5.717477 11.667621
H 6.125402 6.196758 13.087330
H 11.203499 12.513536 11.804844
H 10.260930 12.300153 12.970145
H 9.985036 3.927685 2.878172
H 8.545584 3.468329 2.972331
H 1.399882 6.620092 7.093246
H 0.963561 6.112523 5.735345
H 8.067363 3.674002 9.979955
H 8.000737 2.375959 10.756190
H 11.821629 10.402510 12.020482
H 12.206854 8.983242 12.379892
H 3.461473 7.606485 7.889688
H 3.844478 6.304711 8.560946
H 3.179884 7.585614 11.148494
H 4.401957 7.652030 12.039573
H 11.573777 5.053211 7.169515
H 10.342076 4.186083 7.320831
H 10.065640 8.919194 1.760981
H 9.629585 8.322499 0.439729
H 1.396302 6.546079 9.625630
H 1.405516 6.479759 11.138049
H 4.024008 1.232518 5.405828
H 4.736858 0.579881 6.571077
H 9.452293 12.313381 8.732772
H 8.976559 11.502788 7.545965
H 1.834701 10.012311 0.153462
H 3.295197 9.836403 -0.204175
H 7.056724 11.401702 4.095264
H 6.499038 10.020287 3.825865
H 1.365541 0.487338 11.013887
H 2.501591 -0.428131 11.417871
H 8.644279 1.812362 1.005409
H 8.142674 0.388030 1.112955
H 1.272659 8.365063 8.191888
H 2.142485 8.877768 7.063867
H 8.961493 7.826192 9.265523
H 9.227102 8.487654 10.601118
H 10.150144 7.758934 6.392768
H 10.596082 9.187988 6.167290
H 3.463106 4.096188 2.129414
H 3.919461 4.539801 0.755791
H 7.418998 9.394959 12.028876
H 7.430413 7.883095 12.106546
H 7.972905 10.220334 5.841196
H 7.675111 9.631498 7.203725
H 5.332446 6.381336 6.419473
H 5.000025 6.434186 4.943466
H 11.575078 2.271167 4.412540
H 11.219802 0.847030 4.783357
H 8.865342 9.721516 3.843998
H 10.000732 10.719285 3.758898
H 3.186196 10.476397 5.265333
H 4.407331 11.335128 5.013723
H 0.558187 7.255936 3.859331
H 0.341672 5.789383 3.552346
H 7.459933 6.526049 3.229193
H 6.696228 5.483739 2.440372
H 3.864872 6.313007 2.849385
H 2.876419 6.621201 3.953862
H 5.631529 8.079145 8.753997
H 7.003296 7.568245 8.367822
H 9.615413 0.527902 3.031755
H 8.962985 0.109366 4.332162
H 3.825854 11.139182 1.474087
H 4.063988 11.063232 2.967211
H 5.784391 7.914558 2.708486
H 4.780461 8.655167 3.566110
H 10.880659 5.444664 5.046607
H 9.593331 4.687991 4.797350
H 11.562317 8.960134 3.376765
H 11.926084 8.816948 4.839320
H 2.856874 11.297981 7.433660
H 1.492332 11.195517 6.786033
H 7.145820 0.090200 9.749009
H 7.227275 0.077690 11.260665
H 4.662021 9.538430 10.798155
H 5.994537 9.833472 10.142985
H 10.544299 6.595857 10.301445
H 11.281750 5.653082 9.374494
H 12.103020 8.841164 10.006916
H 11.491592 8.576221 8.647557
&END COORD
&KIND H
BASIS_SET ORB TZV2P-GTH
@ -269,16 +284,3 @@
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

72
benchmarks/QS_single_node/RI-HFX_H2O-32.inp
View file

@ -1,71 +1,65 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY SCALAPACK
PRINT_LEVEL MEDIUM
PROJECT RI-HFX_H2O-32
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
PREFERRED_DIAG_LIBRARY SCALAPACK
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
AUTO_BASIS RI_HFX SMALL
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
AUTO_BASIS RI_HFX SMALL
SORT_BASIS EXP !sorts the basis element by exponent for maximum sparsity (probably negligible in such small systems)
&MGRID
CUTOFF 400
NGRIDS 5
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
&END QS
&MGRID
CUTOFF 400
REL_CUTOFF 50
NGRIDS 5
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 3 !16
MAX_SCF 3 !16
SCF_GUESS ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 1 !5
MAX_SCF 1 !5
&END OUTER_SCF
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&HF
FRACTION 0.25
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 4.5
POTENTIAL_TYPE TRUNCATED
&END INTERACTION_POTENTIAL
&RI
MEMORY_CUT 3 !Memory cut: controls the batching of tensor contractions. With this default,
MIN_BLOCK_SIZE 4 !This is the default block size. Smaller blocks help with sparsity.
RI_FLAVOR RHO !Using the RHO flavor, which involve more sparse contractions than the MO flavor
RI_METRIC IDENTITY !Use the overlap as RI metric for maximum sparsity
&END RI
&SCREENING
EPS_SCHWARZ 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-7
&END SCREENING
&END HF
&XC_FUNCTIONAL PBE
&PBE
SCALE_X 0.75
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&SCREENING
EPS_SCHWARZ 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-7
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.5
&END INTERACTION_POTENTIAL
&RI
RI_FLAVOR RHO !Using the RHO flavor, which involve more sparse contractions than the MO flavor
RI_METRIC IDENTITY !Use the overlap as RI metric for maximum sparsity
MIN_BLOCK_SIZE 4 !This is the default block size. Smaller blocks help with sparsity.
MEMORY_CUT 3 !Memory cut: controls the batching of tensor contractions. With this default,
&END RI !at most 1/9 of the sparser tensors are sent to the GPU at a given time,
&END HF !and 1/27 of the desner tensors.
&END XC
&END DFT
&SUBSYS

77
benchmarks/QS_single_node/RI-MP2_ammonia.inp
View file

@ -1,36 +1,43 @@
&GLOBAL
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL MEDIUM
PROJECT RI-MP2_ammonia
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME POTENTIAL
&XC
&WF_CORRELATION
MEMORY 3000
NUMBER_PROC 1
&CANONICAL_GRADIENTS
&CPHF
EPS_CONV 1.0E-4
MAX_ITER 20
&END CPHF
&END CANONICAL_GRADIENTS
&INTEGRALS
&WFC_GPW
CUTOFF 40
EPS_FILTER 1.0E-6
EPS_GRID 1.0E-5
REL_CUTOFF 10
&END WFC_GPW
&END INTEGRALS
&RI_MP2
BLOCK_SIZE -1
&END RI_MP2
&END WF_CORRELATION
!
! Since this is a benchmark of MP2 we're simply skipping HFX here.
! Don't try this at home!
!
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_MP2
BLOCK_SIZE -1
&END RI_MP2
&CANONICAL_GRADIENTS
&CPHF
EPS_CONV 1.0E-4
MAX_ITER 20
&END
&END
&INTEGRALS
&WFC_GPW
CUTOFF 40
REL_CUTOFF 10
EPS_FILTER 1.0E-6
EPS_GRID 1.0E-5
&END
&END INTEGRALS
MEMORY 3000
NUMBER_PROC 1
&END
&END XC
&END DFT
&SUBSYS
@ -38,9 +45,6 @@
ABC [angstrom] 5.048 5.048 5.048
MULTIPLE_UNIT_CELL 1 2 2
&END CELL
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 2 2
&END TOPOLOGY
&COORD
N 0.988906 0.988906 0.988906
N 1.535094 4.059094 3.512906
@ -60,20 +64,17 @@
H 1.145098 4.583922 4.298270
&END COORD
&KIND H
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q1
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&KIND N
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q5
BASIS_SET cc-TZ
BASIS_SET RI_AUX RI_TZ
POTENTIAL GTH-HF-q5
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 2 2
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT RI-MP2_ammonia
RUN_TYPE ENERGY
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL MEDIUM
&END GLOBAL

291
benchmarks/QS_single_node/bench_dftb.inp
View file

@ -3,177 +3,178 @@
&FORCE_EVAL
METHOD QS
&DFT
&LS_SCF
EPS_FILTER 1.0E-6
EPS_LANCZOS 1.0E-3
EPS_SCF 1.0E-5
MATRIX_CLUSTER_TYPE MOLECULAR
MAX_ITER_LANCZOS 32
MAX_SCF 20
MIXING_FRACTION 0.45
PERFORM_MU_SCAN OFF
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER NONE
&END LS_SCF
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX ${GMAXVAL}*${NREP} ${GMAXVAL}*${NREP} ${GMAXVAL}*${NREP}
O_SPLINE 5
&END EWALD
&END POISSON
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&QS
LS_SCF
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION F
DISPERSION F
DO_EWALD T
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD uff_table
PARAM_FILE_NAME scc_parameter
PARAM_FILE_PATH DFTB/scc
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END DISTRIBUTION
&END QS
&PRINT
&MULLIKEN OFF
&END
&END
&LS_SCF
MAX_SCF 20
EPS_FILTER 1.0E-6
EPS_SCF 1.0E-5
MIXING_FRACTION 0.45
S_PRECONDITIONER NONE
MATRIX_CLUSTER_TYPE MOLECULAR
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
EPS_LANCZOS 1.0E-3
MAX_ITER_LANCZOS 32
&END
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX ${GMAXVAL}*${NREP} ${GMAXVAL}*${NREP} ${GMAXVAL}*${NREP}
O_SPLINE 5
&END EWALD
&END POISSON
&END DFT
&SUBSYS
&PRINT
&MOLECULES OFF
&END
&ATOMIC_COORDINATES OFF
&END
&END
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END
&CELL
ABC 9.8528 9.8528 9.8528
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
&COORD
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
O 1.596302 6.920128 0.656695 H2O
H 2.112148 6.126321 0.798136 H2O
H 1.776389 7.463264 1.424030 H2O
O 2.957518 3.771868 1.877387 H2O
H 3.754249 3.824017 1.349436 H2O
H 3.010580 4.524142 2.466878 H2O
O 0.228972 5.884026 6.532308 H2O
H 0.939475 5.243834 6.571945 H2O
H 0.515723 6.520548 5.877445 H2O
O 9.023431 6.119654 0.092451 H2O
H 9.852960 6.490366 0.393593 H2O
H 8.556008 6.860063 -0.294256 H2O
O 7.256289 8.493641 5.772041 H2O
H 7.886607 7.941321 6.234506 H2O
H 7.793855 9.141028 5.315813 H2O
O 5.090422 9.467016 0.743177 H2O
H 4.467366 9.971162 0.219851 H2O
H 5.758685 10.102795 0.998994 H2O
O 6.330888 7.363471 3.747750 H2O
H 6.652693 7.917443 3.036562 H2O
H 6.711966 7.743594 4.539279 H2O
O 7.763819 8.349367 9.279457 H2O
H 7.751955 8.745180 10.150905 H2O
H 7.829208 9.092212 8.679343 H2O
O 8.280798 3.837153 5.799282 H2O
H 8.312540 3.218330 6.528858 H2O
H 8.508855 4.680699 6.189990 H2O
O 8.878250 2.025797 1.664102 H2O
H 9.742249 1.704975 1.922581 H2O
H 8.799060 2.876412 2.095861 H2O
O 9.160372 0.285100 6.871004 H2O
H 9.505360 1.161677 6.701213 H2O
H 9.920117 -0.219794 7.161006 H2O
O 4.962043 4.134437 0.173376 H2O
H 4.749903 4.186003 -0.758595 H2O
H 5.248010 5.018415 0.403676 H2O
O 2.802896 8.690383 2.435952 H2O
H 3.576065 9.078451 2.026264 H2O
H 2.720238 9.146974 3.273164 H2O
O 9.123223 3.549232 8.876721 H2O
H 9.085561 4.493058 9.031660 H2O
H 9.215391 3.166305 9.749133 H2O
O 1.453702 1.402538 2.358278 H2O
H 1.999705 2.060411 1.927796 H2O
H 1.824184 0.564565 2.081195 H2O
O 6.536550 1.146790 7.609732 H2O
H 7.430334 0.849764 7.438978 H2O
H 6.576029 1.537017 8.482885 H2O
O 2.766709 0.881503 9.544263 H2O
H 2.415851 1.576460 8.987338 H2O
H 2.276957 0.099537 9.289499 H2O
O 0.856426 2.075964 5.010625 H2O
H 1.160987 1.818023 4.140602 H2O
H 0.350256 2.874437 4.860741 H2O
O 6.386036 1.918950 0.242690 H2O
H 5.768804 2.638450 0.375264 H2O
H 7.221823 2.257514 0.563730 H2O
O 2.733023 4.452756 5.850203 H2O
H 3.260797 5.243390 5.962382 H2O
H 3.347848 3.732214 5.988196 H2O
O 4.600039 9.254314 6.575944 H2O
H 5.328688 9.073059 5.982269 H2O
H 5.007063 9.672150 7.334875 H2O
O 3.665373 6.210561 3.158420 H2O
H 4.566850 6.413356 3.408312 H2O
H 3.273115 7.061666 2.963521 H2O
O 3.371648 6.925594 7.476036 H2O
H 3.878372 7.435003 6.843607 H2O
H 3.884673 6.966316 8.283117 H2O
O 5.287920 3.270653 6.155080 H2O
H 5.918240 3.116802 5.451335 H2O
H 5.355924 2.495093 6.711958 H2O
O 5.225237 6.959594 9.582991 H2O
H 5.071858 7.687254 10.185667 H2O
H 6.106394 7.112302 9.241707 H2O
O 0.846293 5.595877 3.820630 H2O
H 1.637363 5.184910 4.169264 H2O
H 0.427645 4.908936 3.301903 H2O
O 9.785620 8.164617 3.657879 H2O
H 9.971698 7.227076 3.709104 H2O
H 10.647901 8.579244 3.629806 H2O
O 8.509982 4.430362 2.679946 H2O
H 8.046808 5.126383 2.213838 H2O
H 7.995317 4.290074 3.474723 H2O
O 1.337625 8.580920 8.272484 H2O
H 1.872601 7.864672 7.930401 H2O
H 0.837635 8.186808 8.987268 H2O
O 8.054437 9.221335 1.991376 H2O
H 8.314696 10.115534 2.212519 H2O
H 8.687134 8.667252 2.448452 H2O
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
O 1.596302 6.920128 0.656695 H2O
H 2.112148 6.126321 0.798136 H2O
H 1.776389 7.463264 1.424030 H2O
O 2.957518 3.771868 1.877387 H2O
H 3.754249 3.824017 1.349436 H2O
H 3.010580 4.524142 2.466878 H2O
O 0.228972 5.884026 6.532308 H2O
H 0.939475 5.243834 6.571945 H2O
H 0.515723 6.520548 5.877445 H2O
O 9.023431 6.119654 0.092451 H2O
H 9.852960 6.490366 0.393593 H2O
H 8.556008 6.860063 -0.294256 H2O
O 7.256289 8.493641 5.772041 H2O
H 7.886607 7.941321 6.234506 H2O
H 7.793855 9.141028 5.315813 H2O
O 5.090422 9.467016 0.743177 H2O
H 4.467366 9.971162 0.219851 H2O
H 5.758685 10.102795 0.998994 H2O
O 6.330888 7.363471 3.747750 H2O
H 6.652693 7.917443 3.036562 H2O
H 6.711966 7.743594 4.539279 H2O
O 7.763819 8.349367 9.279457 H2O
H 7.751955 8.745180 10.150905 H2O
H 7.829208 9.092212 8.679343 H2O
O 8.280798 3.837153 5.799282 H2O
H 8.312540 3.218330 6.528858 H2O
H 8.508855 4.680699 6.189990 H2O
O 8.878250 2.025797 1.664102 H2O
H 9.742249 1.704975 1.922581 H2O
H 8.799060 2.876412 2.095861 H2O
O 9.160372 0.285100 6.871004 H2O
H 9.505360 1.161677 6.701213 H2O
H 9.920117 -0.219794 7.161006 H2O
O 4.962043 4.134437 0.173376 H2O
H 4.749903 4.186003 -0.758595 H2O
H 5.248010 5.018415 0.403676 H2O
O 2.802896 8.690383 2.435952 H2O
H 3.576065 9.078451 2.026264 H2O
H 2.720238 9.146974 3.273164 H2O
O 9.123223 3.549232 8.876721 H2O
H 9.085561 4.493058 9.031660 H2O
H 9.215391 3.166305 9.749133 H2O
O 1.453702 1.402538 2.358278 H2O
H 1.999705 2.060411 1.927796 H2O
H 1.824184 0.564565 2.081195 H2O
O 6.536550 1.146790 7.609732 H2O
H 7.430334 0.849764 7.438978 H2O
H 6.576029 1.537017 8.482885 H2O
O 2.766709 0.881503 9.544263 H2O
H 2.415851 1.576460 8.987338 H2O
H 2.276957 0.099537 9.289499 H2O
O 0.856426 2.075964 5.010625 H2O
H 1.160987 1.818023 4.140602 H2O
H 0.350256 2.874437 4.860741 H2O
O 6.386036 1.918950 0.242690 H2O
H 5.768804 2.638450 0.375264 H2O
H 7.221823 2.257514 0.563730 H2O
O 2.733023 4.452756 5.850203 H2O
H 3.260797 5.243390 5.962382 H2O
H 3.347848 3.732214 5.988196 H2O
O 4.600039 9.254314 6.575944 H2O
H 5.328688 9.073059 5.982269 H2O
H 5.007063 9.672150 7.334875 H2O
O 3.665373 6.210561 3.158420 H2O
H 4.566850 6.413356 3.408312 H2O
H 3.273115 7.061666 2.963521 H2O
O 3.371648 6.925594 7.476036 H2O
H 3.878372 7.435003 6.843607 H2O
H 3.884673 6.966316 8.283117 H2O
O 5.287920 3.270653 6.155080 H2O
H 5.918240 3.116802 5.451335 H2O
H 5.355924 2.495093 6.711958 H2O
O 5.225237 6.959594 9.582991 H2O
H 5.071858 7.687254 10.185667 H2O
H 6.106394 7.112302 9.241707 H2O
O 0.846293 5.595877 3.820630 H2O
H 1.637363 5.184910 4.169264 H2O
H 0.427645 4.908936 3.301903 H2O
O 9.785620 8.164617 3.657879 H2O
H 9.971698 7.227076 3.709104 H2O
H 10.647901 8.579244 3.629806 H2O
O 8.509982 4.430362 2.679946 H2O
H 8.046808 5.126383 2.213838 H2O
H 7.995317 4.290074 3.474723 H2O
O 1.337625 8.580920 8.272484 H2O
H 1.872601 7.864672 7.930401 H2O
H 0.837635 8.186808 8.987268 H2O
O 8.054437 9.221335 1.991376 H2O
H 8.314696 10.115534 2.212519 H2O
H 8.687134 8.667252 2.448452 H2O
&END COORD
&PRINT
&ATOMIC_COORDINATES OFF
&END ATOMIC_COORDINATES
&MOLECULES OFF
&END MOLECULES
&END PRINT
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT bench_dftb
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&TIMINGS
TIME_MPI .TRUE.
&END
EXTENDED_FFT_LENGTHS
! CALLGRAPH MASTER
! CALLGRAPH MASTER
&DBCSR
! USE_MPI_EXP .TRUE.
! COMM_THREAD_LOAD 20
&END
! TRACE
! TRACE_MAX 1000
&END DBCSR
&TIMINGS
TIME_MPI .TRUE.
&END TIMINGS
! TRACE
! TRACE_MAX 1000
&END GLOBAL

81
benchmarks/QS_single_node/dbcsr.inp
View file

@ -1,49 +1,50 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PRINT_LEVEL MEDIUM
PROGRAM_NAME TEST
RUN_TYPE NONE
&END GLOBAL
&TEST
&CP_DBCSR
K 13800
M 13800
N 13800
TRANSA FALSE
TRANSB TRUE
N_LOOP 3
ASPARSITY 0.70
BSPARSITY 0.70
CSPARSITY 0.70
bs_m 1 23
bs_k 1 23
bs_n 1 23
&END
ASPARSITY 0.70
BSPARSITY 0.70
BS_K 1 23
BS_M 1 23
BS_N 1 23
CSPARSITY 0.70
K 13800
M 13800
N 13800
N_LOOP 3
TRANSA FALSE
TRANSB TRUE
&END CP_DBCSR
&CP_DBCSR
K 12800
M 12800
N 12800
TRANSA FALSE
TRANSB TRUE
N_LOOP 3
ASPARSITY 0.70
BSPARSITY 0.70
CSPARSITY 0.70
bs_m 1 32
bs_k 1 32
bs_n 1 32
&END
ASPARSITY 0.70
BSPARSITY 0.70
BS_K 1 32
BS_M 1 32
BS_N 1 32
CSPARSITY 0.70
K 12800
M 12800
N 12800
N_LOOP 3
TRANSA FALSE
TRANSB TRUE
&END CP_DBCSR
&CP_DBCSR
K 13800
M 13800
N 13800
TRANSA FALSE
TRANSB TRUE
N_LOOP 3
ASPARSITY 0.70
BSPARSITY 0.70
CSPARSITY 0.70
bs_m 1 13 2 5
bs_k 1 13 2 5
bs_n 1 13 2 5
&END
ASPARSITY 0.70
BSPARSITY 0.70
BS_K 1 13 2 5
BS_M 1 13 2 5
BS_N 1 13 2 5
CSPARSITY 0.70
K 13800
M 13800
N 13800
N_LOOP 3
TRANSA FALSE
TRANSB TRUE
&END CP_DBCSR
&END TEST

195
benchmarks/QS_single_node/diag_cu144_broy.inp
View file

@ -5,142 +5,143 @@
&PRINT_ELPA ON
&END PRINT_ELPA
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
NGRIDS 5
CUTOFF 400
NGRIDS 5
REL_CUTOFF 40
&END MGRID
&QS
EXTRAPOLATION USE_PREV_WF
METHOD GPW
EXTRAPOLATION USE_PREV_WF
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
ADDED_MOS 100
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END
ALPHA 0.1
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE NON_LOCAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
CUTOFF 300
TYPE RVV10
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
&END NON_LOCAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&TOPOLOGY
MULTIPLE_UNIT_CELL 2 1 1
&END
&CELL
ABC 15.315933 13.263986 4.168469
MULTIPLE_UNIT_CELL 2 1 1
&END CELL
&COORD
Cu 0. -5.895105 -4.168469
Cu -2.5526555 -5.895105 -4.168469
Cu -3.8289833 -3.6844404 -4.168469
Cu -1.2763277 -3.6844404 -4.168469
Cu 5.105311 -5.895105 -4.168469
Cu 2.5526555 -5.895105 -4.168469
Cu 1.2763276 -3.6844404 -4.168469
Cu 3.8289833 -3.6844404 -4.168469
Cu -5.1053114 -5.895105 -4.168469
Cu 7.6579666 -5.895105 -4.168469
Cu 6.3816385 -3.6844404 -4.168469
Cu -6.3816395 -3.6844404 -4.168469
Cu 0. -1.4737763 -4.168469
Cu -2.5526555 -1.4737763 -4.168469
Cu -3.8289833 0.7368884 -4.168469
Cu -1.2763277 0.7368884 -4.168469
Cu 5.105311 -1.4737763 -4.168469
Cu 2.5526555 -1.4737763 -4.168469
Cu 1.2763276 0.7368884 -4.168469
Cu 3.8289833 0.7368884 -4.168469
Cu -5.1053114 -1.4737763 -4.168469
Cu 7.6579666 -1.4737763 -4.168469
Cu 6.3816385 0.7368884 -4.168469
Cu -6.3816395 0.7368884 -4.168469
Cu 0. 2.9475527 -4.168469
Cu -2.5526555 2.9475527 -4.168469
Cu -3.8289833 5.1582174 -4.168469
Cu -1.2763277 5.1582174 -4.168469
Cu 5.105311 2.9475527 -4.168469
Cu 2.5526555 2.9475527 -4.168469
Cu 1.2763276 5.1582174 -4.168469
Cu 3.8289833 5.1582174 -4.168469
Cu -5.1053114 2.9475527 -4.168469
Cu 7.6579666 2.9475527 -4.168469
Cu 6.3816385 5.1582174 -4.168469
Cu -6.3816395 5.1582174 -4.168469
Cu 2.5526555 5.8951044 -2.0842345
Cu 0. 5.8951044 -2.0842345
Cu -1.2763278 -5.158217 -2.0842345
Cu 1.2763277 -5.158217 -2.0842345
Cu 7.6579666 5.8951044 -2.0842345
Cu 5.105311 5.8951044 -2.0842345
Cu 3.828983 -5.158217 -2.0842345
Cu 6.3816385 -5.158217 -2.0842345
Cu -2.5526562 5.8951044 -2.0842345
Cu -5.1053114 5.8951044 -2.0842345
Cu -6.3816395 -5.158217 -2.0842345
Cu -3.8289843 -5.158217 -2.0842345
Cu 2.5526555 -2.9475527 -2.0842345
Cu 0. -2.9475527 -2.0842345
Cu -1.2763278 -0.73688793 -2.0842345
Cu 1.2763277 -0.73688793 -2.0842345
Cu 7.6579666 -2.9475527 -2.0842345
Cu 5.105311 -2.9475527 -2.0842345
Cu 3.828983 -0.73688793 -2.0842345
Cu 6.3816385 -0.73688793 -2.0842345
Cu -2.5526562 -2.9475527 -2.0842345
Cu -5.1053114 -2.9475527 -2.0842345
Cu -6.3816395 -0.73688793 -2.0842345
Cu -3.8289843 -0.73688793 -2.0842345
Cu 2.5526555 1.4737759 -2.0842345
Cu 0. 1.4737759 -2.0842345
Cu -1.2763278 3.6844397 -2.0842345
Cu 1.2763277 3.6844397 -2.0842345
Cu 7.6579666 1.4737759 -2.0842345
Cu 5.105311 1.4737759 -2.0842345
Cu 3.828983 3.6844397 -2.0842345
Cu 6.3816385 3.6844397 -2.0842345
Cu -2.5526562 1.4737759 -2.0842345
Cu -5.1053114 1.4737759 -2.0842345
Cu -6.3816395 3.6844397 -2.0842345
Cu -3.8289843 3.6844397 -2.0842345
Cu 0. -5.895105 -4.168469
Cu -2.5526555 -5.895105 -4.168469
Cu -3.8289833 -3.6844404 -4.168469
Cu -1.2763277 -3.6844404 -4.168469
Cu 5.105311 -5.895105 -4.168469
Cu 2.5526555 -5.895105 -4.168469
Cu 1.2763276 -3.6844404 -4.168469
Cu 3.8289833 -3.6844404 -4.168469
Cu -5.1053114 -5.895105 -4.168469
Cu 7.6579666 -5.895105 -4.168469
Cu 6.3816385 -3.6844404 -4.168469
Cu -6.3816395 -3.6844404 -4.168469
Cu 0. -1.4737763 -4.168469
Cu -2.5526555 -1.4737763 -4.168469
Cu -3.8289833 0.7368884 -4.168469
Cu -1.2763277 0.7368884 -4.168469
Cu 5.105311 -1.4737763 -4.168469
Cu 2.5526555 -1.4737763 -4.168469
Cu 1.2763276 0.7368884 -4.168469
Cu 3.8289833 0.7368884 -4.168469
Cu -5.1053114 -1.4737763 -4.168469
Cu 7.6579666 -1.4737763 -4.168469
Cu 6.3816385 0.7368884 -4.168469
Cu -6.3816395 0.7368884 -4.168469
Cu 0. 2.9475527 -4.168469
Cu -2.5526555 2.9475527 -4.168469
Cu -3.8289833 5.1582174 -4.168469
Cu -1.2763277 5.1582174 -4.168469
Cu 5.105311 2.9475527 -4.168469
Cu 2.5526555 2.9475527 -4.168469
Cu 1.2763276 5.1582174 -4.168469
Cu 3.8289833 5.1582174 -4.168469
Cu -5.1053114 2.9475527 -4.168469
Cu 7.6579666 2.9475527 -4.168469
Cu 6.3816385 5.1582174 -4.168469
Cu -6.3816395 5.1582174 -4.168469
Cu 2.5526555 5.8951044 -2.0842345
Cu 0. 5.8951044 -2.0842345
Cu -1.2763278 -5.158217 -2.0842345
Cu 1.2763277 -5.158217 -2.0842345
Cu 7.6579666 5.8951044 -2.0842345
Cu 5.105311 5.8951044 -2.0842345
Cu 3.828983 -5.158217 -2.0842345
Cu 6.3816385 -5.158217 -2.0842345
Cu -2.5526562 5.8951044 -2.0842345
Cu -5.1053114 5.8951044 -2.0842345
Cu -6.3816395 -5.158217 -2.0842345
Cu -3.8289843 -5.158217 -2.0842345
Cu 2.5526555 -2.9475527 -2.0842345
Cu 0. -2.9475527 -2.0842345
Cu -1.2763278 -0.73688793 -2.0842345
Cu 1.2763277 -0.73688793 -2.0842345
Cu 7.6579666 -2.9475527 -2.0842345
Cu 5.105311 -2.9475527 -2.0842345
Cu 3.828983 -0.73688793 -2.0842345
Cu 6.3816385 -0.73688793 -2.0842345
Cu -2.5526562 -2.9475527 -2.0842345
Cu -5.1053114 -2.9475527 -2.0842345
Cu -6.3816395 -0.73688793 -2.0842345
Cu -3.8289843 -0.73688793 -2.0842345
Cu 2.5526555 1.4737759 -2.0842345
Cu 0. 1.4737759 -2.0842345
Cu -1.2763278 3.6844397 -2.0842345
Cu 1.2763277 3.6844397 -2.0842345
Cu 7.6579666 1.4737759 -2.0842345
Cu 5.105311 1.4737759 -2.0842345
Cu 3.828983 3.6844397 -2.0842345
Cu 6.3816385 3.6844397 -2.0842345
Cu -2.5526562 1.4737759 -2.0842345
Cu -5.1053114 1.4737759 -2.0842345
Cu -6.3816395 3.6844397 -2.0842345
Cu -3.8289843 3.6844397 -2.0842345
&END COORD
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL 2 1 1
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

189
benchmarks/QS_single_node/diag_cu72_broy.inp
View file

@ -5,55 +5,56 @@
&PRINT_ELPA ON
&END PRINT_ELPA
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
NGRIDS 5
CUTOFF 400
NGRIDS 5
REL_CUTOFF 40
&END MGRID
&QS
EXTRAPOLATION USE_PREV_WF
METHOD GPW
EXTRAPOLATION USE_PREV_WF
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
ADDED_MOS 100
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END
ALPHA 0.1
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE NON_LOCAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
CUTOFF 300
TYPE RVV10
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
&END NON_LOCAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
@ -61,78 +62,78 @@
ABC 15.315933 13.263986 4.168469
&END CELL
&COORD
Cu 0. -5.895105 -4.168469
Cu -2.5526555 -5.895105 -4.168469
Cu -3.8289833 -3.6844404 -4.168469
Cu -1.2763277 -3.6844404 -4.168469
Cu 5.105311 -5.895105 -4.168469
Cu 2.5526555 -5.895105 -4.168469
Cu 1.2763276 -3.6844404 -4.168469
Cu 3.8289833 -3.6844404 -4.168469
Cu -5.1053114 -5.895105 -4.168469
Cu 7.6579666 -5.895105 -4.168469
Cu 6.3816385 -3.6844404 -4.168469
Cu -6.3816395 -3.6844404 -4.168469
Cu 0. -1.4737763 -4.168469
Cu -2.5526555 -1.4737763 -4.168469
Cu -3.8289833 0.7368884 -4.168469
Cu -1.2763277 0.7368884 -4.168469
Cu 5.105311 -1.4737763 -4.168469
Cu 2.5526555 -1.4737763 -4.168469
Cu 1.2763276 0.7368884 -4.168469
Cu 3.8289833 0.7368884 -4.168469
Cu -5.1053114 -1.4737763 -4.168469
Cu 7.6579666 -1.4737763 -4.168469
Cu 6.3816385 0.7368884 -4.168469
Cu -6.3816395 0.7368884 -4.168469
Cu 0. 2.9475527 -4.168469
Cu -2.5526555 2.9475527 -4.168469
Cu -3.8289833 5.1582174 -4.168469
Cu -1.2763277 5.1582174 -4.168469
Cu 5.105311 2.9475527 -4.168469
Cu 2.5526555 2.9475527 -4.168469
Cu 1.2763276 5.1582174 -4.168469
Cu 3.8289833 5.1582174 -4.168469
Cu -5.1053114 2.9475527 -4.168469
Cu 7.6579666 2.9475527 -4.168469
Cu 6.3816385 5.1582174 -4.168469
Cu -6.3816395 5.1582174 -4.168469
Cu 2.5526555 5.8951044 -2.0842345
Cu 0. 5.8951044 -2.0842345
Cu -1.2763278 -5.158217 -2.0842345
Cu 1.2763277 -5.158217 -2.0842345
Cu 7.6579666 5.8951044 -2.0842345
Cu 5.105311 5.8951044 -2.0842345
Cu 3.828983 -5.158217 -2.0842345
Cu 6.3816385 -5.158217 -2.0842345
Cu -2.5526562 5.8951044 -2.0842345
Cu -5.1053114 5.8951044 -2.0842345
Cu -6.3816395 -5.158217 -2.0842345
Cu -3.8289843 -5.158217 -2.0842345
Cu 2.5526555 -2.9475527 -2.0842345
Cu 0. -2.9475527 -2.0842345
Cu -1.2763278 -0.73688793 -2.0842345
Cu 1.2763277 -0.73688793 -2.0842345
Cu 7.6579666 -2.9475527 -2.0842345
Cu 5.105311 -2.9475527 -2.0842345
Cu 3.828983 -0.73688793 -2.0842345
Cu 6.3816385 -0.73688793 -2.0842345
Cu -2.5526562 -2.9475527 -2.0842345
Cu -5.1053114 -2.9475527 -2.0842345
Cu -6.3816395 -0.73688793 -2.0842345
Cu -3.8289843 -0.73688793 -2.0842345
Cu 2.5526555 1.4737759 -2.0842345
Cu 0. 1.4737759 -2.0842345
Cu -1.2763278 3.6844397 -2.0842345
Cu 1.2763277 3.6844397 -2.0842345
Cu 7.6579666 1.4737759 -2.0842345
Cu 5.105311 1.4737759 -2.0842345
Cu 3.828983 3.6844397 -2.0842345
Cu 6.3816385 3.6844397 -2.0842345
Cu -2.5526562 1.4737759 -2.0842345
Cu -5.1053114 1.4737759 -2.0842345
Cu -6.3816395 3.6844397 -2.0842345
Cu -3.8289843 3.6844397 -2.0842345
Cu 0. -5.895105 -4.168469
Cu -2.5526555 -5.895105 -4.168469
Cu -3.8289833 -3.6844404 -4.168469
Cu -1.2763277 -3.6844404 -4.168469
Cu 5.105311 -5.895105 -4.168469
Cu 2.5526555 -5.895105 -4.168469
Cu 1.2763276 -3.6844404 -4.168469
Cu 3.8289833 -3.6844404 -4.168469
Cu -5.1053114 -5.895105 -4.168469
Cu 7.6579666 -5.895105 -4.168469
Cu 6.3816385 -3.6844404 -4.168469
Cu -6.3816395 -3.6844404 -4.168469
Cu 0. -1.4737763 -4.168469
Cu -2.5526555 -1.4737763 -4.168469
Cu -3.8289833 0.7368884 -4.168469
Cu -1.2763277 0.7368884 -4.168469
Cu 5.105311 -1.4737763 -4.168469
Cu 2.5526555 -1.4737763 -4.168469
Cu 1.2763276 0.7368884 -4.168469
Cu 3.8289833 0.7368884 -4.168469
Cu -5.1053114 -1.4737763 -4.168469
Cu 7.6579666 -1.4737763 -4.168469
Cu 6.3816385 0.7368884 -4.168469
Cu -6.3816395 0.7368884 -4.168469
Cu 0. 2.9475527 -4.168469
Cu -2.5526555 2.9475527 -4.168469
Cu -3.8289833 5.1582174 -4.168469
Cu -1.2763277 5.1582174 -4.168469
Cu 5.105311 2.9475527 -4.168469
Cu 2.5526555 2.9475527 -4.168469
Cu 1.2763276 5.1582174 -4.168469
Cu 3.8289833 5.1582174 -4.168469
Cu -5.1053114 2.9475527 -4.168469
Cu 7.6579666 2.9475527 -4.168469
Cu 6.3816385 5.1582174 -4.168469
Cu -6.3816395 5.1582174 -4.168469
Cu 2.5526555 5.8951044 -2.0842345
Cu 0. 5.8951044 -2.0842345
Cu -1.2763278 -5.158217 -2.0842345
Cu 1.2763277 -5.158217 -2.0842345
Cu 7.6579666 5.8951044 -2.0842345
Cu 5.105311 5.8951044 -2.0842345
Cu 3.828983 -5.158217 -2.0842345
Cu 6.3816385 -5.158217 -2.0842345
Cu -2.5526562 5.8951044 -2.0842345
Cu -5.1053114 5.8951044 -2.0842345
Cu -6.3816395 -5.158217 -2.0842345
Cu -3.8289843 -5.158217 -2.0842345
Cu 2.5526555 -2.9475527 -2.0842345
Cu 0. -2.9475527 -2.0842345
Cu -1.2763278 -0.73688793 -2.0842345
Cu 1.2763277 -0.73688793 -2.0842345
Cu 7.6579666 -2.9475527 -2.0842345
Cu 5.105311 -2.9475527 -2.0842345
Cu 3.828983 -0.73688793 -2.0842345
Cu 6.3816385 -0.73688793 -2.0842345
Cu -2.5526562 -2.9475527 -2.0842345
Cu -5.1053114 -2.9475527 -2.0842345
Cu -6.3816395 -0.73688793 -2.0842345
Cu -3.8289843 -0.73688793 -2.0842345
Cu 2.5526555 1.4737759 -2.0842345
Cu 0. 1.4737759 -2.0842345
Cu -1.2763278 3.6844397 -2.0842345
Cu 1.2763277 3.6844397 -2.0842345
Cu 7.6579666 1.4737759 -2.0842345
Cu 5.105311 1.4737759 -2.0842345
Cu 3.828983 3.6844397 -2.0842345
Cu 6.3816385 3.6844397 -2.0842345
Cu -2.5526562 1.4737759 -2.0842345
Cu -5.1053114 1.4737759 -2.0842345
Cu -6.3816395 3.6844397 -2.0842345
Cu -3.8289843 3.6844397 -2.0842345
&END COORD
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH

144
benchmarks/QS_stmv/stmv_xtb.inp
View file

@ -1,95 +1,97 @@
&GLOBAL
CALLGRAPH MASTER
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT STMV
RUN_TYPE GEO_OPT
SAVE_MEM
# TRACE
# TRACE_MASTER
# TRACE_MAX 2000
&TIMINGS
TIME_MPI
&END TIMINGS
&END GLOBAL
&MOTION
&GEO_OPT
! use more iterations for added realism.
MAX_ITER 1
OPTIMIZER LBFGS
&LBFGS
TRUST_RADIUS 0.05
&END LBFGS
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
&DFT
&LS_SCF
EPS_FILTER 1E-7
EPS_SCF 1E-7
EXTRAPOLATION_ORDER 1
MATRIX_CLUSTER_TYPE MOLECULAR
MAX_ITER_LANCZOS 128
MAX_SCF 30
MIXING_FRACTION 0.10
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES .FALSE.
S_PRECONDITIONER NONE
&CURVY_STEPS
&END CURVY_STEPS
&END LS_SCF
&POISSON
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
O_SPLINE 5
&END EWALD
&END POISSON
&PRINT
&MULLIKEN ON
FILENAME mulliken
&END MULLIKEN
&END PRINT
&QS
LS_SCF
METHOD xTB
&xTB
DO_EWALD T
&END xTB
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END DISTRIBUTION
&XTB
DO_EWALD T
&END XTB
&END QS
&PRINT
&MULLIKEN ON
FILENAME mulliken
&END
&END
&POISSON
&EWALD
EWALD_TYPE SPME
ALPHA 0.35
O_SPLINE 5
&END EWALD
&END POISSON
&LS_SCF
EPS_SCF 1E-7
EPS_FILTER 1E-7
MAX_SCF 30
PURIFICATION_METHOD TRS4
MIXING_FRACTION 0.10
REPORT_ALL_SPARSITIES .FALSE.
MAX_ITER_LANCZOS 128
EXTRAPOLATION_ORDER 1
MATRIX_CLUSTER_TYPE MOLECULAR
&CURVY_STEPS
&END
S_PRECONDITIONER NONE
&END
&END DFT
&SUBSYS
&CELL
ABC 216.832 216.832 216.832
&END CELL
!
! coord_mol is directly derived from online available stmv.psf/stmv.pdb
! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well.
!
!
! coord_mol is directly derived from online available stmv.psf/stmv.pdb
! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well.
!
&COORD
@INCLUDE 'coord_mol'
&END COORD
! &TOPOLOGY
! CONN_FILE ./stmv.psf
! CONNECTIVITY PSF
! COORD_FILE_NAME ./stmv.pdb
! COORDINATE PDB
! PARA_RES .FALSE.
! &END TOPOLOGY
&PRINT
&ATOMIC_COORDINATES OFF
&END ATOMIC_COORDINATES
&MOLECULES OFF
&END MOLECULES
&END PRINT
&TOPOLOGY
CONNECTIVITY USER
PARA_RES .FALSE.
&END TOPOLOGY
! &TOPOLOGY
! CONN_FILE ./stmv.psf
! CONNECTIVITY PSF
! COORD_FILE_NAME ./stmv.pdb
! COORDINATE PDB
! PARA_RES .FALSE.
! &END TOPOLOGY
&PRINT
&ATOMIC_COORDINATES OFF
&END
&MOLECULES OFF
&END
&END
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT STMV
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
EXTENDED_FFT_LENGTHS
SAVE_MEM
# TRACE
# TRACE_MASTER
# TRACE_MAX 2000
&TIMINGS
TIME_MPI
&END
CALLGRAPH MASTER
&END GLOBAL
&MOTION
&GEO_OPT
&LBFGS
TRUST_RADIUS 0.05
&END
OPTIMIZER LBFGS
! use more iterations for added realism.
MAX_ITER 1
&END
&END

208
data/Fist/UO2/UO2-cell_opt.inp
View file

@ -1,145 +1,135 @@
# https://doi.org/10.1557/opl.2012.520
# https://doi.org/10.1103/PhysRevB.85.184103
# UO2 fluorite structure (#225)
@SET system UO2
# Relax atoms and cell
@SET run_type cell_opt
# Select force field parameter file
@SET ff Morelon
@SET ffp_file ${ff}.ffp
# Use 5x5x5 unit cells
@SET na 5
@SET nb ${na}
@SET nc ${na}
@SET project ${system}-${run_type}-${na}x${nb}x${nc}-${ff}
# Experimental lattice constant
@SET a 5.4682
@SET b ${a}
@SET c ${a}
# Set grid size for SPME (approx. 2 points per Angstrom)
@SET ngpa 12*${na}
@SET ngpb ${ngpa}
@SET ngpc ${ngpa}
# Control print frequency
@SET PF 1
&GLOBAL
PREFERRED_DIAG_LIBRARY ScaLAPACK
PRINT_LEVEL low # medium
PROJECT_NAME ${project}
RUN_TYPE ${run_type}
PREFERRED_DIAG_LIBRARY ScaLAPACK
PRINT_LEVEL low # medium
PROJECT_NAME ${project}
RUN_TYPE ${run_type}
&END GLOBAL
# Uncomment to restart a run
#&EXT_RESTART
# RESTART_FILE_NAME ${project}-1.restart
#&END EXT_RESTART
&MOTION
&CELL_OPT
EXTERNAL_PRESSURE [bar] 1.0
KEEP_ANGLES no
MAX_DR 0.001
MAX_FORCE 0.0001
MAX_ITER 200
OPTIMIZER LBFGS # CG
PRESSURE_TOLERANCE [bar] 2.0
RMS_DR 0.0003
RMS_FORCE 0.00003
TYPE direct_cell_opt
&CG
&LINE_SEARCH
TYPE 2PNT
&END LINE_SEARCH
&END CG
&LBFGS
TRUST_RADIUS 0.1
&END LBFGS
&END CELL_OPT
&PRINT
&CELL on
&EACH
MD ${PF}
&END EACH
&END CELL
&STRESS on
&EACH
MD ${PF}
&END EACH
&END STRESS
&RESTART on
ADD_LAST NUMERIC
BACKUP_COPIES 0
&EACH
MD ${PF}
&END EACH
&END RESTART
&RESTART_HISTORY off
&END RESTART_HISTORY
&STRUCTURE_DATA on
DISTANCE 1 5
&END STRUCTURE_DATA
&TRAJECTORY on
FORMAT xyz
&EACH
MD ${PF}
&END EACH
&END TRAJECTORY
&END PRINT
&CELL_OPT
EXTERNAL_PRESSURE [bar] 1.0
KEEP_ANGLES no
MAX_DR 0.001
MAX_FORCE 0.0001
MAX_ITER 200
OPTIMIZER LBFGS # CG
PRESSURE_TOLERANCE [bar] 2.0
RMS_DR 0.0003
RMS_FORCE 0.00003
TYPE direct_cell_opt
&CG
&LINE_SEARCH
TYPE 2PNT
&END LINE_SEARCH
&END CG
&LBFGS
TRUST_RADIUS 0.1
&END LBFGS
&END CELL_OPT
&PRINT
&CELL on
&EACH
MD ${PF}
&END EACH
&END CELL
&RESTART on
ADD_LAST NUMERIC
BACKUP_COPIES 0
&EACH
MD ${PF}
&END EACH
&END RESTART
&RESTART_HISTORY off
&END RESTART_HISTORY
&STRESS on
&EACH
MD ${PF}
&END EACH
&END STRESS
&STRUCTURE_DATA on
DISTANCE 1 5
&END STRUCTURE_DATA
&TRAJECTORY on
FORMAT xyz
&EACH
MD ${PF}
&END EACH
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Fist
STRESS_TENSOR analytical
&MM
@INCLUDE ${ffp_file}
&POISSON
&EWALD
EWALD_TYPE spme
ALPHA [angstrom^-1] 0.35
GMAX ${ngpa} ${ngpb} ${ngpc}
&END EWALD
&END POISSON
&PRINT
&FF_INFO off
SPLINE_DATA
SPLINE_INFO
&END FF_INFO
&END PRINT
&END MM
&SUBSYS
&CELL
ABC ${a} ${b} ${c}
MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
&END CELL
&COORD
SCALED
U 0 0 0 UO2 1
U 0 1/2 1/2 UO2 1
U 1/2 0 1/2 UO2 1
U 1/2 1/2 0 UO2 1
O 1/4 1/4 1/4 UO2 1
O 3/4 1/4 1/4 UO2 1
O 1/4 3/4 1/4 UO2 1
O 3/4 3/4 1/4 UO2 1
O 1/4 1/4 3/4 UO2 1
O 3/4 1/4 3/4 UO2 1
O 1/4 3/4 3/4 UO2 1
O 3/4 3/4 3/4 UO2 1
&END COORD
&TOPOLOGY
CONNECTIVITY user
DISABLE_EXCLUSION_LISTS
MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
PARA_RES off
&END TOPOLOGY
&END SUBSYS
METHOD Fist
STRESS_TENSOR analytical
&MM
@INCLUDE ${ffp_file}
&POISSON
&EWALD
ALPHA [angstrom^-1] 0.35
EWALD_TYPE spme
GMAX ${ngpa} ${ngpb} ${ngpc}
&END EWALD
&END POISSON
&PRINT
&FF_INFO off
SPLINE_DATA
SPLINE_INFO
&END FF_INFO
&END PRINT
&END MM
&SUBSYS
&CELL
ABC ${a} ${b} ${c}
MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
&END CELL
&COORD
SCALED
U 0 0 0 UO2 1
U 0 1/2 1/2 UO2 1
U 1/2 0 1/2 UO2 1
U 1/2 1/2 0 UO2 1
O 1/4 1/4 1/4 UO2 1
O 3/4 1/4 1/4 UO2 1
O 1/4 3/4 1/4 UO2 1
O 3/4 3/4 1/4 UO2 1
O 1/4 1/4 3/4 UO2 1
O 3/4 1/4 3/4 UO2 1
O 1/4 3/4 3/4 UO2 1
O 3/4 3/4 3/4 UO2 1
&END COORD
&TOPOLOGY
CONNECTIVITY user
DISABLE_EXCLUSION_LISTS
MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
PARA_RES off
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

571
docs/methods/dft/lrigpw_example.inp
View file

@ -1,327 +1,328 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT PROJECT 7B_lri
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 800
REL_CUTOFF 50
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
METHOD LRIGPW
&LRIGPW
LRI_OVERLAP_MATRIX INVERSE
&END
LRI_OVERLAP_MATRIX INVERSE
&END LRIGPW
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 20
SCF_GUESS ATOMIC
&OT
MINIMIZER CG
PRECONDITIONER FULL_SINGLE_INVERSE
&END
MINIMIZER CG
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END
&END
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 8.0
CALCULATE_C9_TERM .TRUE.
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_C9_TERM
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 8.0
TYPE DFTD3
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
A 1.2100842003920583E+01 0.0000000000000000E+00 0.0000000000000000E+00
B -3.6564899847051844E-04 1.1089581313898730E+01 0.0000000000000000E+00
C 2.5487061857926874E-02 1.5445831760722026E-03 1.1985776753629303E+01
MULTIPLE_UNIT_CELL 1 1 1
&CELL_REF
A 1.3000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 1.3000000000000000E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 1.3000000000000000E+01
MULTIPLE_UNIT_CELL 1 1 1
&END CELL_REF
&END CELL
&COORD
UNIT angstrom
SCALED F
H 4.3555740859509040E+00 2.7404802362814444E+00 3.1848645738295462E+00
H -1.0548609911028146E-02 5.4544547434460382E+00 4.9125896392787514E+00
H 2.3415072638315433E+00 3.3328015208610289E+00 3.1969116332882690E+00
H 6.0249341079379990E+00 5.4053502253021546E-01 8.7950396154684640E-01
H 5.6986874809764352E+00 1.8875086154056235E+00 3.1770765975251560E+00
H 4.5364699494586547E-02 4.6244515509546353E+00 2.7942985240658658E+00
H 1.7494740102993913E+00 1.4313182337653287E+00 2.4271457974831891E+00
H 4.7609439571649936E+00 3.7304045234055971E+00 9.4962491283294326E-01
H 3.7679360988232040E+00 9.8634732076512899E-01 4.4378089690645535E+00
H 7.4582559782700353E-01 4.1184888507291122E+00 4.9407826990279080E+00
H 1.3235928463529660E+00 2.4014534432183723E+00 1.8864168287793059E-01
H 3.0074312243130583E+00 -3.1254465516720281E-01 1.9169950117462293E+00
H 5.3606581304666880E+00 1.8105845970175891E+00 1.9998438570876717E-01
H 3.0053003211077867E+00 4.6031868906801554E+00 3.8762712863597653E+00
H 2.6667498251494597E+00 3.2544913222555860E+00 1.8072372849149038E-01
H 3.0771109226847444E+00 5.1692357554335022E-01 5.7913956430591460E+00
H 4.7676730478357250E+00 3.7118698648548376E+00 -5.6951393714173404E-01
H 1.7426057394107790E+00 1.4127769994230681E+00 3.9463245701072291E+00
H 7.3577873830725926E-01 4.1553580685398233E+00 1.4404576367909043E+00
H 3.7642926308741504E+00 1.0230646607734377E+00 1.9446295112386247E+00
O 6.0988233425278411E+00 1.1701385229817569E+00 1.2838494284763635E-01
O 1.6860940149101435E+00 3.3105153170584281E+00 1.7756710243270210E-01
O 1.3375552039818441E+00 1.8891117972487455E+00 3.1893284480671267E+00
O 1.7150895891469859E-02 4.5783509625481393E+00 4.4701859129448742E+00
O -2.9353764166298538E-02 4.6378916671018944E+00 1.8135058139440838E+00
O 3.0794833322671971E+00 3.9734797147158742E+00 3.1253173277871915E+00
O 4.7180607206337264E+00 1.8314314888617400E+00 3.1737301984506985E+00
O 4.3559185980180031E+00 3.2539610212595935E+00 1.9268231486008286E-01
O 3.0351166409124937E+00 5.6354022415067240E-01 1.4744884172854147E+00
O 3.0027895073534294E+00 5.0367254270729422E-01 4.8105766248002340E+00
H 1.0406100102004018E+01 2.7392407941062298E+00 3.1852680540597955E+00
H 6.0390043668297908E+00 5.4558550307864344E+00 4.9128564080175474E+00
H 8.3926406060986576E+00 3.3317001525063041E+00 3.1976437472521719E+00
H 1.2074931777095196E+01 5.3875126738050960E-01 8.7939249347617410E-01
H 1.1749521726957298E+01 1.8868243875595112E+00 3.1771450317265542E+00
H 6.0956108336984896E+00 4.6262037637645212E+00 2.7946337075489907E+00
H 7.8002985074048174E+00 1.4302123511735894E+00 2.4278803406002281E+00
H 1.0811446308077752E+01 3.7288110700962696E+00 9.4923897650540623E-01
H 9.8190961430490784E+00 9.8521888815778957E-01 4.4382824553102047E+00
H 6.7957859246268590E+00 4.1201817383431765E+00 4.9408330074312294E+00
H 7.3738811425816095E+00 2.4032255013517996E+00 1.8888082410744250E-01
H 9.0590604283921170E+00 -3.1383597115927614E-01 1.9175614446567135E+00
H 1.1410866090521967E+01 1.8089231212980201E+00 1.9988919958690074E-01
H 9.0567196848176490E+00 4.6020781507355721E+00 3.8767718095649539E+00
H 8.7173729910862257E+00 3.2554687790636492E+00 1.8064743260154362E-01
H 9.1285909047075329E+00 5.1568983124787271E-01 5.7919671555437393E+00
H 1.0818314755886274E+01 3.7101099494994672E+00 -5.6992099215010195E-01
H 7.7931717172064685E+00 1.4118142797230804E+00 3.9469957163062435E+00
H 6.7865063750320207E+00 4.1572365641913436E+00 1.4409837393237750E+00
H 9.8153961904053393E+00 1.0220304747774451E+00 1.9454917609273215E+00
O 1.2149029659992218E+01 1.1684553635275583E+00 1.2837896407112823E-01
O 7.7367458486067662E+00 3.3121540815206107E+00 1.7786517779621419E-01
O 7.3883053928121933E+00 1.8881436147082462E+00 3.1899324569392715E+00
O 6.0666371020720300E+00 4.5796849326047839E+00 4.4706007068979288E+00
O 6.0211737847653897E+00 4.6396187586473179E+00 1.8138220184861731E+00
O 9.1306888818837812E+00 3.9722709163603453E+00 3.1258608392107399E+00
O 1.0768875180186692E+01 1.8302930929154828E+00 3.1741941250170482E+00
O 1.0406412446665355E+01 3.2523672069116638E+00 1.9229069955508846E-01
O 9.0863890713710234E+00 5.6232025660912366E-01 1.4752164770009275E+00
O 9.0541167215912406E+00 5.0235641875634129E-01 4.8111645778188272E+00
H 4.3553445721428625E+00 8.2852581627290043E+00 3.1840494225482301E+00
H -1.0738612795857938E-02 1.0999086024132769E+01 4.9126480493994009E+00
H 2.3415479056603874E+00 8.8777214641544209E+00 3.1959685226624095E+00
H 6.0240454680737336E+00 6.0851759574713418E+00 8.7914586490071744E-01
H 5.6985081192622768E+00 7.4324202670205075E+00 3.1762536024401693E+00
H 4.5568830146618541E-02 1.0169277547876314E+01 2.7943243467879184E+00
H 1.7494513267570726E+00 6.9759050135517313E+00 2.4266605890361146E+00
H 4.7609220388425744E+00 9.2754878876098044E+00 9.4982943517928264E-01
H 3.7678349427179403E+00 6.5315045424336073E+00 4.4374225657739759E+00
H 7.4624935783197688E-01 9.6634530281378783E+00 4.9409278052304550E+00
H 1.3235179001942159E+00 7.9459702228267020E+00 1.8832788065250225E-01
H 3.0070202981396688E+00 5.2316442050904444E+00 1.9171601620168670E+00
H 5.3602232834181747E+00 7.3554145728645253E+00 1.9964539290426755E-01
H 3.0053825546943878E+00 1.0147802976070158E+01 3.8758090471421420E+00
H 2.6666139162540383E+00 8.7991557880382736E+00 1.8071974845230979E-01
H 3.0769805979051990E+00 6.0626291684746940E+00 5.7911961885015479E+00
H 4.7677219957537558E+00 9.2572065497231399E+00 -5.6931884006230338E-01
H 1.7424911467252415E+00 6.9580060177157321E+00 3.9458491153623347E+00
H 7.3577579470590559E-01 9.7001376618794293E+00 1.4404114390840528E+00
H 3.7639926333091047E+00 6.5672273047607392E+00 1.9442387463428568E+00
O 6.0981064110639309E+00 6.7146529065038409E+00 1.2796759748303280E-01
O 1.6859614365301405E+00 8.8550467931483698E+00 1.7748916779337717E-01
O 1.3375131439665087E+00 7.4340544060807465E+00 3.1886318584217861E+00
O 1.7404915403825456E-02 1.0122981683661976E+01 4.4702766864847980E+00
O -2.9191597522459652E-02 1.0182868192004682E+01 1.8135371943606977E+00
O 3.0795509979172975E+00 9.5183953245347581E+00 3.1245947274224237E+00
O 4.7178837281650488E+00 7.3762244217386526E+00 3.1729562028120872E+00
O 4.3559330389603774E+00 8.7992047062612695E+00 1.9279262660631749E-01
O 3.0347457982941357E+00 6.1075697733119805E+00 1.4743411746103630E+00
O 3.0026171974823388E+00 6.0491042253869063E+00 4.8103899087438684E+00
H 1.0406156085709398E+01 8.2835199228920349E+00 3.1844102906575587E+00
H 6.0398750156172163E+00 1.1000784946938516E+01 4.9131481005083906E+00
H 8.3929837718419442E+00 8.8765670793786189E+00 3.1966780772199730E+00
H 1.2074486506646629E+01 6.0833147133928405E+00 8.7897578235045037E-01
H 1.1749527382107784E+01 7.4311237487670487E+00 3.1762844837862767E+00
H 6.0963203532378190E+00 1.0171264042700241E+01 2.7947651975753898E+00
H 7.8000333442800605E+00 6.9750618458241309E+00 2.4271396394355498E+00
H 1.0811406027295583E+01 9.2735632177816125E+00 9.4929926918989405E-01
H 9.8188548313792943E+00 6.5302728082511976E+00 4.4376720329493571E+00
H 6.7966462200321471E+00 9.6650588384574689E+00 4.9410721129841262E+00
H 7.3737196703128216E+00 7.9475641110376873E+00 1.8872216900864383E-01
H 9.0581832602188701E+00 5.2304217299184739E+00 1.9174857989203105E+00
H 1.1410677765803568E+01 7.3535080554561247E+00 1.9938811199336004E-01
H 9.0573276680426336E+00 1.0146417114634778E+01 3.8764512702021863E+00
H 8.7173189208905448E+00 8.7997320228401055E+00 1.8070343065850836E-01
H 9.1281316427587829E+00 6.0615066774921251E+00 5.7915557249167691E+00
H 1.0818229383730083E+01 9.2552344310353387E+00 -5.6985509112141142E-01
H 7.7929252041390304E+00 6.9572050909705743E+00 3.9462333945589427E+00
H 6.7867590608950916E+00 9.7019491962338567E+00 1.4410266003639571E+00
H 9.8150033783406023E+00 6.5660103836561436E+00 1.9447852729759676E+00
O 1.2148659745848811E+01 6.7128413153673527E+00 1.2784306225918224E-01
O 7.7366980395204843E+00 8.8564372571496204E+00 1.7794746055876504E-01
O 7.3881088966207908E+00 7.4333439507890731E+00 3.1890196142935561E+00
O 6.0676063631832715E+00 1.0124672325972444E+01 4.4707839901430386E+00
O 6.0217015964537497E+00 1.0184687548226671E+01 1.8139667041534686E+00
O 9.1312558582853161E+00 9.5169244017598853E+00 3.1252754072519751E+00
O 1.0768874669863591E+01 7.3745456297944108E+00 3.1732561881791743E+00
O 1.0406446021880470E+01 8.7972358894561697E+00 1.9225692750768489E-01
O 9.0857838295456741E+00 6.1063864632218925E+00 1.4747695964750354E+00
O 9.0536310250277019E+00 6.0479522221103403E+00 4.8107590399467801E+00
H 4.3677915509683709E+00 2.7404040119833306E+00 9.1776563996917915E+00
H 1.2178901067637909E-03 5.4555961858607658E+00 1.0905332116622674E+01
H 2.3538562215699321E+00 3.3323922727083422E+00 9.1890840791644095E+00
H 6.0379052639431450E+00 5.4018585885265658E-01 6.8723741181446165E+00
H 5.7109917308892255E+00 1.8874779203209593E+00 9.1702815276943888E+00
H 5.7838248953809873E-02 4.6245303617930436E+00 8.7871975688945092E+00
H 1.7614574766426092E+00 1.4306998977554295E+00 8.4202113115791146E+00
H 4.7736494728649355E+00 3.7297991951365468E+00 6.9422935941518098E+00
H 3.7803459612660713E+00 9.8661292370237508E-01 1.0430626861906406E+01
H 7.5806613013657032E-01 4.1200156464807165E+00 1.0933948541860293E+01
H 1.3360411791083977E+00 2.4009403210490898E+00 6.1811491435162944E+00
H 3.0199047150371938E+00 -3.1319992484047754E-01 7.9099905953448353E+00
H 5.3735698988092997E+00 1.8102326867944567E+00 6.1928376767458433E+00
H 3.0175549596819682E+00 4.6026369592169152E+00 9.8685760244730432E+00
H 2.6793405170465632E+00 3.2537543199473040E+00 6.1733569324966791E+00
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&END COORD
&TOPOLOGY
NUMBER_OF_ATOMS 240
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 240
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

524
docs/methods/sampling/GEMC_NVT_box1.inp
View file

@ -1,7 +1,73 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2O_MC
RUN_TYPE MC
&END GLOBAL
&MOTION
&MC
BOX2_FILE_NAME GEMC_NVT_box2.inp
ENSEMBLE GEMC_NVT
ETA 0.0
IPRINT 1
LBIAS yes
LSTOP yes
NMOVES 8
NSTEP 5
NSWAPMOVES 640
PRESSURE 1.013
RESTART no
RESTART_FILE_NAME mc_restart_1
TEMPERATURE 398.0
VIRIAL_TEMPS 300.0
&AVBMC
AVBMC_ATOM 1
AVBMC_RMAX 5.0
AVBMC_RMIN 1.0
PBIAS 0.5
&END AVBMC
&MAX_DISPLACEMENTS
&BOX_DISPLACEMENTS
RMVOLUME 100.5
&END BOX_DISPLACEMENTS
&MOL_DISPLACEMENTS
RMANGLE 3.0
RMBOND 0.074
RMDIHEDRAL 3.0
RMROT 26.0
RMTRANS 0.38
&END MOL_DISPLACEMENTS
&END MAX_DISPLACEMENTS
&MOVE_PROBABILITIES
PMAVBMC 0.0
PMHMC 0.0
PMSWAP 0.20
PMTRAION 0.30
PMTRANS 0.60
PMVOLUME 0.05
&BOX_PROBABILITIES
PMHMC_BOX 1.0
PMVOL_BOX 1.0
&END BOX_PROBABILITIES
&MOL_PROBABILITIES
PMAVBMC_MOL 1.0
PMROT_MOL 1.0
PMSWAP_MOL 1.0
PMTRAION_MOL 1.0
PMTRANS_MOL 1.0
&END MOL_PROBABILITIES
&END MOVE_PROBABILITIES
&MOVE_UPDATES
IUPTRANS 100
IUPVOLUME 100
&END MOVE_UPDATES
&END MC
&END MOTION
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
@ -12,16 +78,16 @@
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
REFERENCE_FUNCTIONAL BLYP
R_CUTOFF 40.0
TYPE DFTD2
REFERENCE_FUNCTIONAL BLYP
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NONE
@ -36,195 +102,195 @@
&END CELL_REF
&END CELL
&COORD
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O 10.3259591276 3.6890181206 0.3634686354
H 9.3608875105 3.7583692285 0.3564586499
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O 1.3656820227 8.6226565689 8.9876272909
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O 2.1020037540 12.0942371808 9.5480341431
H 2.8466104346 11.4567609739 9.8323526760
H 2.3060927496 12.4637788606 8.6192161495
O 9.4116293170 5.3836673540 11.4919561406
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H 9.8751668915 5.5759025507 10.6445880615
O 11.0631617166 1.7867869213 11.6621291983
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O 2.2804959264 13.2567963499 6.5648274306
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O 4.4776265856 3.5024600422 13.2082712143
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O 10.1282435587 11.8105019318 6.2303213305
H 9.3641857959 11.9504563090 5.6263948951
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O 1.0073979723 10.7701958963 6.7082717298
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O 0.9711175987 11.0044576213 3.4030718085
H 0.8406956743 11.5879150555 4.2178081918
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O 7.3016219498 12.2119130299 4.5513615108
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O 3.3448056733 1.1340767640 3.3111881418
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O 6.2416300017 1.2586549677 13.6715218650
H 6.7759457918 1.2159497889 12.8416459338
H 5.4626698534 1.7813644160 13.4824628500
O 10.5770239145 7.6188579767 5.2239442383
H 10.2733401006 7.6987642618 4.2767617397
H 11.5205822577 7.8974638130 5.2659631241
O 8.0379332171 11.7752233403 8.1200064428
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H 8.8806241729 12.0296323119 7.7337030681
O 5.3473083488 6.2854821239 8.3927413737
H 5.5975752717 5.3617765815 8.3978339445
H 5.1758169976 6.5185337593 7.4305431048
O 11.7355511612 4.7014142493 8.1313543980
H 12.0101806546 4.9232334649 9.0762867719
H 11.4787397248 5.5607178687 7.7189835069
O 12.1797237213 5.8137120688 2.1004370265
H 11.2807242764 5.5297203143 1.7839152926
H 11.9333795135 6.7934311704 2.3037647927
O 2.5130222528 2.8250540599 11.3860311797
H 1.6114117077 2.6564294344 11.6607028830
H 2.3747640410 2.7718439048 10.4174446597
O 1.6539364795 2.7951881549 1.9364378732
H 0.7305404807 3.0382000310 1.7518845858
H 1.9909480875 3.5827292684 2.4360608848
O 8.4793662852 1.2643579971 4.3645692076
H 8.7251800748 1.5698350972 5.2626530844
H 8.1905040687 0.2540528948 4.4628052049
O 0.3101503282 3.6772259632 6.4798561849
H -0.5484715878 3.9753455547 6.9029098022
H 0.0702259554 2.9773768370 5.8636715712
O 11.6772629948 12.9479168529 10.3858823624
H 11.8064603754 13.2709535416 9.4510096715
H 12.3271183755 12.2696714737 10.5582409486
O 7.3068268682 8.0034952971 5.2072792331
H 7.8462668722 8.6473243363 5.6815207897
H 7.8196667682 7.4092713803 4.6352910609
O 8.1174509204 1.7284325000 11.4365472951
H 7.8488068389 1.4128409727 10.5800232937
H 7.6449624067 2.5678065726 11.6123050157
O 3.4244529584 7.7935222184 0.0075575509
H 2.6656472307 7.2764915340 0.4457726739
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O 9.2909210744 11.3980305501 10.8180669858
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O 6.1020644030 8.1457261822 10.6764944072
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H 6.3827164818 1.6358463825 1.9728159065
H 7.0768534624 1.9585973912 3.3221246135
O 0.0546518854 10.7434889032 10.3399616380
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O 4.1694696936 4.2410785393 2.2275886764
H 3.9202233748 3.9402356872 1.3231164419
H 4.9637184086 3.7168971524 2.4608523706
O 12.2808283788 4.4300711346 10.7174315569
H 11.7707501613 3.5761044680 10.8947428308
H 12.6497555788 4.7181415980 11.5975619215
O 5.1259426074 2.6360231953 8.0008491557
H 4.6162001418 2.9303042121 8.8665718958
H 4.5413421417 3.0981724694 7.3121964798
O 9.4890761419 2.3525663342 6.9004387398
H 9.9229066086 1.8362347129 7.6055080297
H 8.8941691542 2.9170084034 7.4800520918
O 0.5903453376 1.0300624115 4.8812409856
H 0.9781677585 1.5238997323 4.1700527391
H 1.2933133879 0.5708876694 5.3064803333
O 13.5448729514 5.3314773722 13.5175753671
H 13.0484373091 6.1579564635 13.1438688559
H 12.9845401742 5.0963674112 14.3352291018
O 9.4512660279 9.3452809505 6.6223486433
H 9.9599166825 8.6180711188 6.0852470104
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H 6.2286275659 13.5125796759 10.1001587319
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O 5.1826839754 11.7219483422 6.7121877348
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O 6.9523461931 0.7451313003 8.7558768382
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O 2.6942222672 8.2530625219 6.3265442661
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O 10.5704963345 8.8812382186 0.8412119406
H 11.3751815629 9.2275311234 1.1218302041
H 10.0684458302 9.6658540902 0.5086804314
O 7.2819040475 9.2184906612 0.6570299174
H 6.2949461446 9.2950333717 0.8633821708
H 7.3979433296 8.5782689084 -0.0664287658
O 2.5013984182 2.9466216810 7.6342644250
H 1.4661889842 3.2037661623 7.3416844582
H 2.4843738620 1.9437700138 7.5654791719
O 13.1670546063 9.1594975840 1.7106028949
H 13.5742740870 9.7523184277 2.4177875141
H 13.8489436004 8.3871707988 1.6388292493
O 2.2430148166 5.6724198654 3.9064618634
H 1.6194488597 5.0707251066 4.2680174348
H 2.9593055645 5.0936542856 3.5700566577
O 11.4372359112 7.2666638103 12.5084578378
H 11.4773237930 8.0318428189 11.8450675123
H 11.0240228705 7.6736625629 13.3150027383
O 6.0989735046 6.9206576601 13.3981927034
H 5.1958643097 7.0246188773 13.7799756292
H 5.7949772708 7.1031590367 12.4938604047
O 9.2012284269 7.3916969767 2.7648532677
H 9.0686695833 7.9208714866 1.9411209605
H 8.7541616240 6.5214253280 2.5232944030
O 2.7911550215 12.3023030071 1.6806799383
H 3.0012749385 13.1756708674 2.1455881543
H 2.1781737622 12.6514560145 0.9663760281
O 5.0725856691 9.6663522544 4.5682762731
H 4.2342799286 9.1778700824 4.6046956443
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H 3.2590961281 13.1259981464 6.4832633951
H 1.8113998335 12.3837162027 6.6850044611
O 4.4776265856 3.5024600422 13.2082712143
H 5.3715139590 3.9054169742 12.9114834734
H 3.9137791910 3.4375801703 12.4131494381
O 10.1282435587 11.8105019318 6.2303213305
H 9.3641857959 11.9504563090 5.6263948951
H 10.0078027199 10.8305400589 6.4333548926
O 1.0073979723 10.7701958963 6.7082717298
H 0.8113660321 10.2927049378 7.5086016321
H 1.7315374151 10.2580248544 6.3291533637
O 0.9711175987 11.0044576213 3.4030718085
H 0.8406956743 11.5879150555 4.2178081918
H 1.6600498827 11.5183913335 2.7213641322
O 7.3016219498 12.2119130299 4.5513615108
H 6.7216339376 12.0988801329 5.3885217429
H 6.4727409130 12.2740096294 3.9523465009
O 3.3448056733 1.1340767640 3.3111881418
H 2.6981665750 1.6419212363 2.8147243368
H 4.1864946406 1.5292364250 3.0278028764
O 6.2416300017 1.2586549677 13.6715218650
H 6.7759457918 1.2159497889 12.8416459338
H 5.4626698534 1.7813644160 13.4824628500
O 10.5770239145 7.6188579767 5.2239442383
H 10.2733401006 7.6987642618 4.2767617397
H 11.5205822577 7.8974638130 5.2659631241
O 8.0379332171 11.7752233403 8.1200064428
H 8.2446118769 11.6327497054 9.0627606602
H 8.8806241729 12.0296323119 7.7337030681
O 5.3473083488 6.2854821239 8.3927413737
H 5.5975752717 5.3617765815 8.3978339445
H 5.1758169976 6.5185337593 7.4305431048
O 11.7355511612 4.7014142493 8.1313543980
H 12.0101806546 4.9232334649 9.0762867719
H 11.4787397248 5.5607178687 7.7189835069
O 12.1797237213 5.8137120688 2.1004370265
H 11.2807242764 5.5297203143 1.7839152926
H 11.9333795135 6.7934311704 2.3037647927
O 2.5130222528 2.8250540599 11.3860311797
H 1.6114117077 2.6564294344 11.6607028830
H 2.3747640410 2.7718439048 10.4174446597
O 1.6539364795 2.7951881549 1.9364378732
H 0.7305404807 3.0382000310 1.7518845858
H 1.9909480875 3.5827292684 2.4360608848
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
@ -235,77 +301,13 @@
POTENTIAL GTH-BLYP-q6
&END KIND
&TOPOLOGY
CONNECTIVITY MOL_SET
&MOL_SET
&MOLECULE
NMOL 63
CONN_FILE_NAME topology_atoms_WAT.psf
&END
&END
CONNECTIVITY MOL_SET
NMOL 63
&END MOLECULE
&END MOL_SET
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O_MC
RUN_TYPE MC
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MC
ENSEMBLE GEMC_NVT
TEMPERATURE 398.0
IPRINT 1
LBIAS yes
LSTOP yes
NMOVES 8
NSWAPMOVES 640
NSTEP 5
PRESSURE 1.013
RESTART no
BOX2_FILE_NAME GEMC_NVT_box2.inp
RESTART_FILE_NAME mc_restart_1
ETA 0.0
VIRIAL_TEMPS 300.0
&MOVE_PROBABILITIES
PMSWAP 0.20
PMTRAION 0.30
PMTRANS 0.60
PMVOLUME 0.05
PMHMC 0.0
PMAVBMC 0.0
&MOL_PROBABILITIES
PMAVBMC_MOL 1.0
PMSWAP_MOL 1.0
PMTRAION_MOL 1.0
PMTRANS_MOL 1.0
PMROT_MOL 1.0
&END MOL_PROBABILITIES
&BOX_PROBABILITIES
PMVOL_BOX 1.0
PMHMC_BOX 1.0
&END BOX_PROBABILITIES
&END MOVE_PROBABILITIES
&MOVE_UPDATES
IUPTRANS 100
IUPVOLUME 100
&END MOVE_UPDATES
&MAX_DISPLACEMENTS
&MOL_DISPLACEMENTS
RMDIHEDRAL 3.0
RMANGLE 3.0
RMBOND 0.074
RMROT 26.0
RMTRANS 0.38
&END MOL_DISPLACEMENTS
&BOX_DISPLACEMENTS
RMVOLUME 100.5
&END BOX_DISPLACEMENTS
&END MAX_DISPLACEMENTS
&AVBMC
AVBMC_ATOM 1
AVBMC_RMIN 1.0
AVBMC_RMAX 5.0
PBIAS 0.5
&END AVBMC
&END MC
&END MOTION

152
docs/methods/sampling/GEMC_NVT_box2.inp
View file

@ -1,7 +1,73 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2O_MC
RUN_TYPE MC
&END GLOBAL
&MOTION
&MC
BOX2_FILE_NAME GEMC_NVT_box1.inp
ENSEMBLE GEMC_NVT
ETA 0.0
IPRINT 1
LBIAS yes
LSTOP yes
NMOVES 8
NSTEP 5
NSWAPMOVES 640
PRESSURE 1.013
RESTART no
RESTART_FILE_NAME mc_restart_2
TEMPERATURE 398.0
VIRIAL_TEMPS 300.0
&AVBMC
AVBMC_ATOM 1
AVBMC_RMAX 5.0
AVBMC_RMIN 1.0
PBIAS 0.5
&END AVBMC
&MAX_DISPLACEMENTS
&BOX_DISPLACEMENTS
RMVOLUME 100.5
&END BOX_DISPLACEMENTS
&MOL_DISPLACEMENTS
RMANGLE 3.0
RMBOND 0.074
RMDIHEDRAL 3.0
RMROT 26.0
RMTRANS 0.38
&END MOL_DISPLACEMENTS
&END MAX_DISPLACEMENTS
&MOVE_PROBABILITIES
PMAVBMC 0.0
PMHMC 0.0
PMSWAP 0.20
PMTRAION 0.30
PMTRANS 0.60
PMVOLUME 0.05
&BOX_PROBABILITIES
PMHMC_BOX 1.0
PMVOL_BOX 1.0
&END BOX_PROBABILITIES
&MOL_PROBABILITIES
PMAVBMC_MOL 1.0
PMROT_MOL 1.0
PMSWAP_MOL 1.0
PMTRAION_MOL 1.0
PMTRANS_MOL 1.0
&END MOL_PROBABILITIES
&END MOVE_PROBABILITIES
&MOVE_UPDATES
IUPTRANS 100
IUPVOLUME 100
&END MOVE_UPDATES
&END MC
&END MOTION
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
@ -12,16 +78,16 @@
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
REFERENCE_FUNCTIONAL BLYP
R_CUTOFF 40.0
TYPE DFTD2
REFERENCE_FUNCTIONAL BLYP
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NONE
@ -36,9 +102,9 @@
&END CELL_REF
&END CELL
&COORD
O 13.1779883350 8.9214180705 5.1902213536
H 13.3828683168 9.2342606524 4.3639256307
H 13.7147571409 9.5608252452 5.7190700492
O 13.1779883350 8.9214180705 5.1902213536
H 13.3828683168 9.2342606524 4.3639256307
H 13.7147571409 9.5608252452 5.7190700492
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
@ -49,77 +115,13 @@
POTENTIAL GTH-BLYP-q6
&END KIND
&TOPOLOGY
CONNECTIVITY MOL_SET
&MOL_SET
&MOLECULE
NMOL 1
CONN_FILE_NAME topology_atoms_WAT.psf
&END
&END
CONNECTIVITY MOL_SET
NMOL 1
&END MOLECULE
&END MOL_SET
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O_MC
RUN_TYPE MC
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MC
ENSEMBLE GEMC_NVT
TEMPERATURE 398.0
IPRINT 1
LBIAS yes
LSTOP yes
NMOVES 8
NSWAPMOVES 640
NSTEP 5
PRESSURE 1.013
RESTART no
BOX2_FILE_NAME GEMC_NVT_box1.inp
RESTART_FILE_NAME mc_restart_2
ETA 0.0
VIRIAL_TEMPS 300.0
&MOVE_PROBABILITIES
PMSWAP 0.20
PMTRAION 0.30
PMTRANS 0.60
PMVOLUME 0.05
PMHMC 0.0
PMAVBMC 0.0
&MOL_PROBABILITIES
PMAVBMC_MOL 1.0
PMSWAP_MOL 1.0
PMTRAION_MOL 1.0
PMTRANS_MOL 1.0
PMROT_MOL 1.0
&END MOL_PROBABILITIES
&BOX_PROBABILITIES
PMVOL_BOX 1.0
PMHMC_BOX 1.0
&END BOX_PROBABILITIES
&END MOVE_PROBABILITIES
&MOVE_UPDATES
IUPTRANS 100
IUPVOLUME 100
&END MOVE_UPDATES
&MAX_DISPLACEMENTS
&MOL_DISPLACEMENTS
RMDIHEDRAL 3.0
RMANGLE 3.0
RMBOND 0.074
RMROT 26.0
RMTRANS 0.38
&END MOL_DISPLACEMENTS
&BOX_DISPLACEMENTS
RMVOLUME 100.5
&END BOX_DISPLACEMENTS
&END MAX_DISPLACEMENTS
&AVBMC
AVBMC_ATOM 1
AVBMC_RMIN 1.0
AVBMC_RMAX 5.0
PBIAS 0.5
&END AVBMC
&END MC
&END MOTION

244
docs/methods/sampling/bias_template.inp
View file

@ -1,105 +1,13 @@
&FORCE_EVAL
METHOD FIST
&MM
&FORCEFIELD
&SPLINE
EMAX_SPLINE 1000000.0
&END
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&BOND
ATOMS O H
K 0.0
R0 1.844
&END BOND
&BEND
ATOMS H O H
K 0.0
THETA0 1.82422
&END BEND
&NONBONDED
&LENNARD-JONES
ATOMS O O
EPSILON 78.19580
SIGMA 3.1655
RCUT 5.480
&END LENNARD-JONES
&LENNARD-JONES
ATOMS O H
EPSILON 0.0
SIGMA 3.1655
RCUT 5.480
&END LENNARD-JONES
&LENNARD-JONES
ATOMS H H
EPSILON 0.0
SIGMA 3.1655
RCUT 5.480
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA 0.25
EWALD_ACCURACY 1.0E-6
GMAX 25
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
ABC 13.7151207699 13.7151207699 13.7151207699
&END CELL
&COORD
O 11.667599837210 7.964352234664 0.059453614019
H 10.873359634781 8.005423314626 0.665667823055
H 11.364979095795 7.770411108906 -0.873716837951
O 2.314161441602 5.011228167767 2.784706973673
H 1.663128370368 5.686998340596 3.130381117447
H 2.659721328394 5.306531429441 1.893985965664
O 10.262864742466 5.548805003571 11.360725453725
H 10.424041748648 4.666485986338 11.802918991113
H 9.436479204754 5.494708086386 10.800225647804
O 5.937092785694 12.752770338234 7.554822749656
H 6.459679552548 12.731874699056 8.407152758147
H 6.560379344025 12.890048310674 6.784973290144
O 1.052476316752 3.192494253568 0.284763135867
H 1.009686510209 3.892635795528 0.997483876183
H 1.385134340137 3.601676794269 -0.564888471374
O 11.621014134223 7.899470257763 6.835708666826
H 10.723243819476 8.290315257093 7.038806299646
H 12.107936378358 8.496446358905 6.198114886544
O 3.255054397643 5.532098285916 13.500752220167
H 3.169785700155 4.860242146843 12.764995074351
H 3.889107504717 6.253294143532 13.221731148935
&END COORD
&TOPOLOGY
CONNECTIVITY MOL_SET
&MOL_SET
&MOLECULE
NMOL 7
CONN_FILE_NAME topology_atoms_WAT.psf
&END
&END
&END
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT bias_template
RUN_TYPE MC
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MC
ENSEMBLE TRADITIONAL
TEMPERATURE 398.0
ETA 0.0
IPRINT 1
LBIAS no
LSTOP no
@ -108,48 +16,142 @@
PRESSURE 1.013
RESTART no
RESTART_FILE_NAME mc_restartb_1
ETA 0.0
TEMPERATURE 398.0
VIRIAL_TEMPS 300.0
&AVBMC
AVBMC_ATOM 1
AVBMC_RMAX 5.0
AVBMC_RMIN 1.0
PBIAS 0.5
&END AVBMC
&MAX_DISPLACEMENTS
&BOX_DISPLACEMENTS
RMVOLUME 500.0
&END BOX_DISPLACEMENTS
&MOL_DISPLACEMENTS
RMANGLE 3.0
RMBOND 0.074
RMDIHEDRAL 3.0
RMROT 26.0
RMTRANS 0.38
&END MOL_DISPLACEMENTS
&END MAX_DISPLACEMENTS
&MOVE_PROBABILITIES
PMAVBMC 0.0
PMHMC 0.0
PMSWAP 0.0
PMTRAION 0.20
PMTRANS 0.75
PMVOLUME 0.0
PMHMC 0.0
PMAVBMC 0.0
&BOX_PROBABILITIES
PMHMC_BOX 1.0
PMVOL_BOX 1.0
&END BOX_PROBABILITIES
&MOL_PROBABILITIES
PMAVBMC_MOL 1.0
PMROT_MOL 1.0
PMSWAP_MOL 1.0
PMTRAION_MOL 1.0
PMTRANS_MOL 1.0
PMROT_MOL 1.0
&END MOL_PROBABILITIES
&BOX_PROBABILITIES
PMVOL_BOX 1.0
PMHMC_BOX 1.0
&END BOX_PROBABILITIES
&END MOVE_PROBABILITIES
&MOVE_UPDATES
IUPTRANS 100
IUPVOLUME 100
&END MOVE_UPDATES
&MAX_DISPLACEMENTS
&MOL_DISPLACEMENTS
RMDIHEDRAL 3.0
RMANGLE 3.0
RMBOND 0.074
RMROT 26.0
RMTRANS 0.38
&END MOL_DISPLACEMENTS
&BOX_DISPLACEMENTS
RMVOLUME 500.0
&END BOX_DISPLACEMENTS
&END MAX_DISPLACEMENTS
&AVBMC
AVBMC_ATOM 1
AVBMC_RMIN 1.0
AVBMC_RMAX 5.0
PBIAS 0.5
&END AVBMC
&END MC
&END MOTION
&FORCE_EVAL
METHOD FIST
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.0
THETA0 1.82422
&END BEND
&BOND
ATOMS O H
K 0.0
R0 1.844
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
ATOMS O O
EPSILON 78.19580
RCUT 5.480
SIGMA 3.1655
&END LENNARD-JONES
&LENNARD-JONES
ATOMS O H
EPSILON 0.0
RCUT 5.480
SIGMA 3.1655
&END LENNARD-JONES
&LENNARD-JONES
ATOMS H H
EPSILON 0.0
RCUT 5.480
SIGMA 3.1655
&END LENNARD-JONES
&END NONBONDED
&SPLINE
EMAX_SPLINE 1000000.0
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
ALPHA 0.25
EWALD_ACCURACY 1.0E-6
EWALD_TYPE ewald
GMAX 25
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
ABC 13.7151207699 13.7151207699 13.7151207699
&END CELL
&COORD
O 11.667599837210 7.964352234664 0.059453614019
H 10.873359634781 8.005423314626 0.665667823055
H 11.364979095795 7.770411108906 -0.873716837951
O 2.314161441602 5.011228167767 2.784706973673
H 1.663128370368 5.686998340596 3.130381117447
H 2.659721328394 5.306531429441 1.893985965664
O 10.262864742466 5.548805003571 11.360725453725
H 10.424041748648 4.666485986338 11.802918991113
H 9.436479204754 5.494708086386 10.800225647804
O 5.937092785694 12.752770338234 7.554822749656
H 6.459679552548 12.731874699056 8.407152758147
H 6.560379344025 12.890048310674 6.784973290144
O 1.052476316752 3.192494253568 0.284763135867
H 1.009686510209 3.892635795528 0.997483876183
H 1.385134340137 3.601676794269 -0.564888471374
O 11.621014134223 7.899470257763 6.835708666826
H 10.723243819476 8.290315257093 7.038806299646
H 12.107936378358 8.496446358905 6.198114886544
O 3.255054397643 5.532098285916 13.500752220167
H 3.169785700155 4.860242146843 12.764995074351
H 3.889107504717 6.253294143532 13.221731148935
&END COORD
&TOPOLOGY
CONNECTIVITY MOL_SET
&MOL_SET
&MOLECULE
CONN_FILE_NAME topology_atoms_WAT.psf
NMOL 7
&END MOLECULE
&END MOL_SET
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

25
tests/ATOM/regtest-1/Ac.inp
View file

@ -1,22 +1,23 @@
&GLOBAL
PROJECT Ac
PROGRAM_NAME ATOM
PROJECT Ac
&END GLOBAL
&ATOM
# ELEMENT Ac
# ELEMENT Ac
ATOMIC_NUMBER 89
ELECTRON_CONFIGURATION [Rn] 6d1 7s2
MAX_ANGULAR_MOMENTUM 3
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&AE_BASIS
BASIS_TYPE GEOMETRICAL_GTO
NUM_GTO 15 15 10 5
BASIS_TYPE GEOMETRICAL_GTO
NUM_GTO 15 15 10 5
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

23
tests/ATOM/regtest-1/Ag.inp
View file

@ -1,19 +1,20 @@
&GLOBAL
PROJECT Ag
PROGRAM_NAME ATOM
PROJECT Ag
&END GLOBAL
&ATOM
ELECTRON_CONFIGURATION [Kr] 4d10 5s1
ELEMENT Ag
ELECTRON_CONFIGURATION [Kr] 4d10 5s1
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&AE_BASIS
BASIS_TYPE GAUSSIAN
BASIS_TYPE GAUSSIAN
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

23
tests/ATOM/regtest-1/Al.inp
View file

@ -1,20 +1,21 @@
&GLOBAL
PROJECT Al
PROGRAM_NAME ATOM
PROJECT Al
&END GLOBAL
&ATOM
ELEMENT Al
ELECTRON_CONFIGURATION [Ne] 3s2 3p1
ELEMENT Al
MAX_ANGULAR_MOMENTUM 2
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(2)
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&AE_BASIS
BASIS_TYPE GAUSSIAN
BASIS_TYPE GAUSSIAN
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(2)
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

17
tests/ATOM/regtest-1/Am.inp
View file

@ -1,16 +1,17 @@
&GLOBAL
PROJECT Am
PROGRAM_NAME ATOM
PROJECT Am
&END GLOBAL
&ATOM
ELECTRON_CONFIGURATION [Rn] 5f7 7s2
ELEMENT Am
ELECTRON_CONFIGURATION [Rn] 5f7 7s2
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL HCTH120
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL HCTH120
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

15
tests/ATOM/regtest-1/Ar.inp
View file

@ -1,16 +1,17 @@
&GLOBAL
PROJECT Ar
PROGRAM_NAME ATOM
PROJECT Ar
&END GLOBAL
&ATOM
ELECTRON_CONFIGURATION [Ar]
ELEMENT Ar
ELECTRON_CONFIGURATION [Ar]
MAX_ANGULAR_MOMENTUM 1
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL OLYP
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL OLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

19
tests/ATOM/regtest-1/As.inp
View file

@ -1,17 +1,18 @@
&GLOBAL
PROJECT As
PROGRAM_NAME ATOM
PROJECT As
&END GLOBAL
&ATOM
# Arsene
# Arsene
ATOMIC_NUMBER 33
ELECTRON_CONFIGURATION [Ar] 3d10 4s2 4p3
ELECTRON_CONFIGURATION [Ar] 3d10 4s2 4p3
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

29
tests/ATOM/regtest-1/At.inp
View file

@ -1,22 +1,23 @@
&GLOBAL
PROJECT At
PROGRAM_NAME ATOM
PROJECT At
&END GLOBAL
&ATOM
ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 6p5
ELEMENT At
ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 6p5
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&AE_BASIS
BASIS_TYPE GEOMETRICAL_GTO
NUM_GTO 15 15 10 5
GEOMETRICAL_FACTOR 2.555
GEO_START_VALUE 0.02
BASIS_TYPE GEOMETRICAL_GTO
GEOMETRICAL_FACTOR 2.555
GEO_START_VALUE 0.02
NUM_GTO 15 15 10 5
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

25
tests/ATOM/regtest-1/Au.inp
View file

@ -1,20 +1,21 @@
&GLOBAL
PROJECT Au
PROGRAM_NAME ATOM
PROJECT Au
&END GLOBAL
&ATOM
ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s1
ELEMENT Au
ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s1
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&AE_BASIS
BASIS_TYPE GEOMETRICAL_GTO
GEO_START_VALUE 0.015
BASIS_TYPE GEOMETRICAL_GTO
GEO_START_VALUE 0.015
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

15
tests/ATOM/regtest-1/B.inp
View file

@ -1,16 +1,17 @@
&GLOBAL
PROJECT B
PROGRAM_NAME ATOM
PROJECT B
&END GLOBAL
&ATOM
ATOMIC_NUMBER 5
ELECTRON_CONFIGURATION [He] 2s2 2p1
ELECTRON_CONFIGURATION [He] 2s2 2p1
MAX_ANGULAR_MOMENTUM 1
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL TPSS
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL TPSS
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

30
tests/ATOM/regtest-1/Ba.inp
View file

@ -1,23 +1,23 @@
&GLOBAL
PROJECT Ba
PROGRAM_NAME ATOM
PROJECT Ba
&END GLOBAL
&ATOM
ELEMENT Ba
ELECTRON_CONFIGURATION [Xe] 6s2
MAX_ANGULAR_MOMENTUM 3
&ATOM
CALCULATE_STATES 7 6 5 4
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
ELECTRON_CONFIGURATION [Xe] 6s2
ELEMENT Ba
MAX_ANGULAR_MOMENTUM 3
&AE_BASIS
BASIS_TYPE GEOMETRICAL_GTO
START_INDEX 0 2 3 4
BASIS_TYPE GEOMETRICAL_GTO
START_INDEX 0 2 3 4
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

22
tests/ATOM/regtest-1/Be.inp
View file

@ -1,23 +1,23 @@
&GLOBAL
PROJECT Be
PROGRAM_NAME ATOM
PROJECT Be
&END GLOBAL
&ATOM
ATOMIC_NUMBER 4
ELECTRON_CONFIGURATION CORE 1s2 2s2
CORE none
MAX_ANGULAR_MOMENTUM 2
CALCULATE_STATES 2 2 2
CORE none
ELECTRON_CONFIGURATION CORE 1s2 2s2
MAX_ANGULAR_MOMENTUM 2
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&POTENTIAL
PSEUDO_TYPE GTH
POTENTIAL_NAME GTH-BLYP-q4
PSEUDO_TYPE GTH
&END POTENTIAL
&END ATOM

17
tests/ATOM/regtest-1/Bi.inp
View file

@ -1,16 +1,17 @@
&GLOBAL
PROJECT Bi
PROGRAM_NAME ATOM
PROJECT Bi
&END GLOBAL
&ATOM
ELEMENT Bi
ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 6p3
ELEMENT Bi
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL TPSS
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL TPSS
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

17
tests/ATOM/regtest-1/Bk.inp
View file

@ -1,16 +1,17 @@
&GLOBAL
PROJECT Bk
PROGRAM_NAME ATOM
PROJECT Bk
&END GLOBAL
&ATOM
ELEMENT Bk
ELECTRON_CONFIGURATION [Rn] 5f9 7s2
CALCULATE_STATES 10 10 10 10
ELECTRON_CONFIGURATION [Rn] 5f9 7s2
ELEMENT Bk
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

23
tests/ATOM/regtest-1/Br.inp
View file

@ -1,20 +1,21 @@
&GLOBAL
PROJECT Br
PROGRAM_NAME ATOM
PROJECT Br
&END GLOBAL
&ATOM
ELEMENT Br
ELECTRON_CONFIGURATION [Ar] 3d10 4s2 4p5
ELEMENT Br
MAX_ANGULAR_MOMENTUM 2
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&END METHOD
&AE_BASIS
BASIS_TYPE CONTRACTED_GTO
BASIS_SET DZVP-ALLELECTRON
BASIS_SET DZVP-ALLELECTRON
BASIS_TYPE CONTRACTED_GTO
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

15
tests/ATOM/regtest-1/C.inp
View file

@ -1,15 +1,16 @@
&GLOBAL
PROJECT C
PROGRAM_NAME ATOM
PROJECT C
&END GLOBAL
&ATOM
ELECTRON_CONFIGURATION 1s2 2s2 2p2
ELEMENT C
ELECTRON_CONFIGURATION 1s2 2s2 2p2
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

23
tests/ATOM/regtest-1/Ca.inp
View file

@ -1,25 +1,26 @@
&GLOBAL
PROJECT Ca
PROGRAM_NAME ATOM
PROJECT Ca
&END GLOBAL
&ATOM
ELEMENT Ca
ELECTRON_CONFIGURATION CORE 3s2 3p6 4s2
CORE [Ne]
ELECTRON_CONFIGURATION CORE 3s2 3p6 4s2
ELEMENT Ca
EXCHANGE_INTEGRALS ANALYTIC
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&END METHOD
&POTENTIAL
PSEUDO_TYPE GTH
POTENTIAL_NAME GTH-PBE-q10
PSEUDO_TYPE GTH
&END POTENTIAL
&PP_BASIS
BASIS_TYPE CONTRACTED_GTO
BASIS_SET DZVP-GTH-PBE
BASIS_SET DZVP-GTH-PBE
BASIS_TYPE CONTRACTED_GTO
&END PP_BASIS
&END ATOM

31
tests/ATOM/regtest-1/Cd.inp
View file

@ -1,25 +1,26 @@
&GLOBAL
PROJECT Cd
PROGRAM_NAME ATOM
PROJECT Cd
&END GLOBAL
&ATOM
ELEMENT Cd
ELECTRON_CONFIGURATION [Kr] 4d10 5s2
ELEMENT Cd
EXCHANGE_INTEGRALS ANALYTIC
MAX_ANGULAR_MOMENTUM 2
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(2)
&XC
&XC_FUNCTIONAL B3LYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&AE_BASIS
BASIS_TYPE GAUSSIAN
NUM_GTO 8 6 4
S_EXPONENTS 0.2 0.5 1.25 4.0 12.0 40.0 100. 500.
P_EXPONENTS 0.2 0.6 1.80 5.4 16.0 50.0
D_EXPONENTS 0.5 1.5 4.5 12.0
BASIS_TYPE GAUSSIAN
D_EXPONENTS 0.5 1.5 4.5 12.0
NUM_GTO 8 6 4
P_EXPONENTS 0.2 0.6 1.80 5.4 16.0 50.0
S_EXPONENTS 0.2 0.5 1.25 4.0 12.0 40.0 100. 500.
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(2)
&XC
&XC_FUNCTIONAL B3LYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

36
tests/ATOM/regtest-1/Ce.inp
View file

@ -1,30 +1,30 @@
&GLOBAL
PROJECT Ce
PROGRAM_NAME ATOM
PROJECT Ce
&END GLOBAL
&ATOM
ELEMENT Ce
ELECTRON_CONFIGURATION [Xe] 4f1 5d1 6s2
ELEMENT Ce
&AE_BASIS
BASIS_TYPE GEOMETRICAL_GTO
GEOMETRICAL_FACTOR 3.2
GEO_START_VALUE 0.2
NUM_GTO 10 10 5 5
START_INDEX 0 0 4 4
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&END METHOD
&OPTIMIZATION
MAX_ITER 12
DAMPING 0.8
DAMPING 0.8
EPS_DIIS 100.
MAX_ITER 12
N_DIIS 6
&END OPTIMIZATION
&AE_BASIS
BASIS_TYPE GEOMETRICAL_GTO
NUM_GTO 10 10 5 5
GEO_START_VALUE 0.2
GEOMETRICAL_FACTOR 3.2
START_INDEX 0 0 4 4
&END AE_BASIS
&END ATOM

25
tests/ATOM/regtest-1/Cf.inp
View file

@ -1,20 +1,21 @@
&GLOBAL
PROJECT Cf
PROGRAM_NAME ATOM
PROJECT Cf
&END GLOBAL
&ATOM
ELEMENT Cf
ELECTRON_CONFIGURATION [Rn] 5f10 7s2
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END METHOD
ELEMENT Cf
&AE_BASIS
BASIS_TYPE GEOMETRICAL_GTO
START_INDEX 0 4 6 6
BASIS_TYPE GEOMETRICAL_GTO
START_INDEX 0 4 6 6
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&END ATOM

31
tests/ATOM/regtest-1/Cl.inp
View file

@ -1,31 +1,32 @@
&GLOBAL
PROJECT Cl
PROGRAM_NAME ATOM
PROJECT Cl
&END GLOBAL
&ATOM
ELEMENT Cl
CORE [Ne]
ELECTRON_CONFIGURATION [Ne] 3s2 3p5
ELECTRON_CONFIGURATION CORE 3s2 3p4
CORE [Ne]
ELECTRON_CONFIGURATION [Ne] 3s2 3p3
ELECTRON_CONFIGURATION CORE 3s2 3p2
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
ELEMENT Cl
&AE_BASIS
BASIS_TYPE CONTRACTED_GTO
BASIS_SET 6-31G*
BASIS_SET 6-31G*
BASIS_TYPE CONTRACTED_GTO
&END AE_BASIS
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&POTENTIAL
PSEUDO_TYPE GTH
POTENTIAL_NAME GTH-BLYP-q7
PSEUDO_TYPE GTH
&END POTENTIAL
&PP_BASIS
BASIS_TYPE CONTRACTED_GTO
BASIS_SET DZVP-GTH-BLYP
BASIS_SET DZVP-GTH-BLYP
BASIS_TYPE CONTRACTED_GTO
&END PP_BASIS
&END ATOM

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