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Regtests for TDDFPT GAPW forces (#2636)

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Juerg Hutter 2023-02-27 17:14:21 +01:00 • committed by GitHub
parent bbf16fba41
commit 9ee8bdf25f
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20 changed files with 1328 additions and 43 deletions
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30
src/cp_control_utils.F
View file

@ -1460,21 +1460,21 @@ CONTAINS
CASE DEFAULT
CPABORT("Illegal value for periodiciy")
END SELECT
END IF
CALL section_vals_get(stda_section, explicit=explicit)
IF (explicit) THEN
CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
IF (expl) t_control%stda_control%hfx_fraction = hfx
CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
IF (expl) t_control%stda_control%eps_td_filter = filter
CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
IF (expl) t_control%stda_control%do_ewald = do_ewald
CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
IF (expl) t_control%stda_control%do_exchange = do_exchange
CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
t_control%stda_control%mn_alpha = fval
CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
t_control%stda_control%mn_beta = fval
CALL section_vals_get(stda_section, explicit=explicit)
IF (explicit) THEN
CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
IF (expl) t_control%stda_control%hfx_fraction = hfx
CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
IF (expl) t_control%stda_control%eps_td_filter = filter
CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
IF (expl) t_control%stda_control%do_ewald = do_ewald
CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
IF (expl) t_control%stda_control%do_exchange = do_exchange
CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
t_control%stda_control%mn_alpha = fval
CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
t_control%stda_control%mn_beta = fval
END IF
CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
t_control%stda_control%coulomb_sr_cut = fval
CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)

32
src/qs_vxc_atom.F
View file

@ -774,8 +774,8 @@ CONTAINS
REAL(KIND=dp), PARAMETER :: epsrho = 5.e-4_dp
INTEGER :: bo(2), handle, iat, iatom, ikind, ir, &
istep, mepos, myfun, na, natom, nr, &
ns, nspins, nstep, num_pe
istep, mepos, myfun, na, natom, nf, &
nr, ns, nspins, nstep, num_pe
INTEGER, DIMENSION(2, 3) :: bounds
INTEGER, DIMENSION(:), POINTER :: atom_list
LOGICAL :: donlcc, gradient_f, lsd, nlcc, paw_atom, &
@ -908,12 +908,6 @@ CONTAINS
ALLOCATE (vtau_h(na, nr, nspins), vtau_s(na, nr, nspins))
END IF
!
ALLOCATE (fint_ss(nspins), fint_hh(nspins))
DO ns = 1, nspins
ALLOCATE (fint_ss(ns)%r_coef(na, nr))
ALLOCATE (fint_hh(ns)%r_coef(na, nr))
END DO
!
! NLCC: prepare rho and drho of the core charge for this KIND
donlcc = .FALSE.
IF (nlcc) THEN
@ -929,6 +923,17 @@ CONTAINS
DO iat = bo(1), bo(2)
iatom = atom_list(iat)
!
NULLIFY (int_hh, int_ss)
rho0_atom => rho0_atom_set(iatom)
CALL get_rho_atom(rho_atom=rho0_atom, ga_Vlocal_gb_h=int_hh, ga_Vlocal_gb_s=int_ss)
ALLOCATE (fint_ss(nspins), fint_hh(nspins))
DO ns = 1, nspins
nf = SIZE(int_ss(ns)%r_coef, 1)
ALLOCATE (fint_ss(ns)%r_coef(nf, nf))
nf = SIZE(int_hh(ns)%r_coef, 1)
ALLOCATE (fint_hh(ns)%r_coef(nf, nf))
END DO
! RHO0
rho0_h = 0.0_dp
@ -1053,6 +1058,12 @@ CONTAINS
int_hh(ns)%r_coef(:, :) = int_hh(ns)%r_coef(:, :) + oeps2*bl(istep)*fint_hh(ns)%r_coef(:, :)
END DO
END DO
!
DO ns = 1, nspins
DEALLOCATE (fint_ss(ns)%r_coef)
DEALLOCATE (fint_hh(ns)%r_coef)
END DO
DEALLOCATE (fint_ss, fint_hh)
END DO ! iat
@ -1071,11 +1082,6 @@ CONTAINS
DEALLOCATE (tau_h, tau_s, tau0_h, tau0_s, tau1_h, tau1_s)
DEALLOCATE (vtau_h, vtau_s)
END IF
DO ns = 1, nspins
DEALLOCATE (fint_ss(ns)%r_coef)
DEALLOCATE (fint_hh(ns)%r_coef)
END DO
DEALLOCATE (fint_ss, fint_hh)
END DO ! ikind

14
tests/QS/regtest-debug-6/TEST_FILES
View file

@ -3,7 +3,19 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#h2o_dip40.inp 86 1e-05 0.000000000000E+00
h2o_check1.inp 86 1e-08 0.908927636671E+00
h2o_check2.inp 82 1e-06 0.00000058
#
h2o_dip40.inp 0
h2o_dip41.inp 0
#h2o_dip42.inp 0
h2o_dip43.inp 0
ch2o_dip44.inp 0
#ch2o_dip45.inp 0
h2o_xc_dip40.inp 0
h2o_xc_dip41.inp 0
#h2o_xc_dip42.inp 0
h2o_xc_dip43.inp 0
ch2o_xc_dip44.inp 0
#ch2o_xc_dip45.inp 0
#EOF

100
tests/QS/regtest-debug-6/ch2o_dip44.inp Normal file
View file

@ -0,0 +1,100 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL sTDA
NSTATES 1
MAX_ITER 50
EV_SHIFT 6.0
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
PERIODIC NONE
&END
&COORD
O 0.094933 -0.000368 0.895642
C -0.031077 -0.000121 -0.307326
H -0.090437 0.947608 -0.895642
H -0.094933 -0.947608 -0.895562
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q4
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

104
tests/QS/regtest-debug-6/ch2o_dip45.inp Normal file
View file

@ -0,0 +1,104 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL FULL
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 0.895642
C 0.000000 0.000000 -0.307326
H 0.000000 0.947608 -0.895642
H 0.000000 -0.947608 -0.895562
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q4
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

100
tests/QS/regtest-debug-6/ch2o_xc_dip44.inp Normal file
View file

@ -0,0 +1,100 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL sTDA
NSTATES 1
MAX_ITER 50
EV_SHIFT 6.0
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GAPW_XC
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
PERIODIC NONE
&END
&COORD
O 0.094933 -0.000368 0.895642
C -0.031077 -0.000121 -0.307326
H -0.090437 0.947608 -0.895642
H -0.094933 -0.947608 -0.895562
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q4
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

104
tests/QS/regtest-debug-6/ch2o_xc_dip45.inp Normal file
View file

@ -0,0 +1,104 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL FULL
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
&END MGRID
&QS
METHOD GAPW_XC
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 0.895642
C 0.000000 0.000000 -0.307326
H 0.000000 0.947608 -0.895642
H 0.000000 -0.947608 -0.895562
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q4
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

14
tests/QS/regtest-debug-6/h2o_dip40.inp
View file

@ -2,11 +2,7 @@
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL FULL
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
KERNEL NONE
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
@ -28,20 +24,21 @@
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS RESTART
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 10
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PADE
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
@ -89,6 +86,7 @@
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

18
tests/QS/regtest-debug-6/h2o_dip41.inp
View file

@ -5,7 +5,11 @@
KERNEL FULL
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
CONVERGENCE [eV] 1.0e-10
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END TDDFPT
&END PROPERTIES
&DFT
@ -24,20 +28,21 @@
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS RESTART
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 10
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PADE
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
@ -85,8 +90,9 @@
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
DE 0.002
&END

99
tests/QS/regtest-debug-6/h2o_dip42.inp Normal file
View file

@ -0,0 +1,99 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL FULL
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

95
tests/QS/regtest-debug-6/h2o_dip43.inp Normal file
View file

@ -0,0 +1,95 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL sTDA
NSTATES 1
MAX_ITER 50
EV_SHIFT 6.0
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS XYZ
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

94
tests/QS/regtest-debug-6/h2o_xc_dip40.inp Normal file
View file

@ -0,0 +1,94 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL NONE
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
&END MGRID
&QS
METHOD GAPW_XC
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

98
tests/QS/regtest-debug-6/h2o_xc_dip41.inp Normal file
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@ -0,0 +1,98 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL FULL
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-10
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
&END MGRID
&QS
METHOD GAPW_XC
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.002
&END

99
tests/QS/regtest-debug-6/h2o_xc_dip42.inp Normal file
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@ -0,0 +1,99 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL FULL
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS Z
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

95
tests/QS/regtest-debug-6/h2o_xc_dip43.inp Normal file
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@ -0,0 +1,95 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL sTDA
NSTATES 1
MAX_ITER 50
EV_SHIFT 6.0
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EFIELD
&END
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .TRUE.
CHECK_DIPOLE_DIRS XYZ
DEBUG_POLARIZABILITY .FALSE.
DE 0.001
&END

9
tests/QS/regtest-tddfpt-force-gapw/TEST_FILES Normal file
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@ -0,0 +1,9 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#h2o_t01.inp 0
#h2o_t02.inp 0
#ch2o_t03.inp 0
#EOF

91
tests/QS/regtest-tddfpt-force-gapw/ch2o_t03.inp Normal file
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@ -0,0 +1,91 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL sTDA
NSTATES 1
MAX_ITER 50
EV_SHIFT 6.0
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
PERIODIC NONE
&END
&COORD
O 0.094933 -0.000368 0.895642
C -0.031077 -0.000121 -0.307326
H -0.090437 0.947608 -0.895642
H -0.094933 -0.947608 -0.895562
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q4
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_force
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .TRUE.
DEBUG_STRESS_TENSOR .FALSE.
CHECK_ATOM_FORCE 1 z
STOP_ON_MISMATCH T
&END

85
tests/QS/regtest-tddfpt-force-gapw/h2o_t01.inp Normal file
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@ -0,0 +1,85 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL NONE
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 8.0 8.0 8.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_force
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .TRUE.
DEBUG_STRESS_TENSOR .FALSE.
CHECK_ATOM_FORCE 1 z
STOP_ON_MISMATCH T
&END

89
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@ -0,0 +1,89 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL FULL
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-7
&END
MAX_SCF 20
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 8.0 8.0 8.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT td_force
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .TRUE.
DEBUG_STRESS_TENSOR .FALSE.
CHECK_ATOM_FORCE 1 z
STOP_ON_MISMATCH T
&END

1
tests/TEST_DIRS
View file

@ -337,3 +337,4 @@ Fist/regtest-16
QS/regtest-rtp-4
QS/regtest-rtp-5
DFTB/regtest-vdw
QS/regtest-tddfpt-force-gapw