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Implement PS for k-points

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Growl 2026-03-12 05:16:53 +08:00 • committed by Frederick Stein
parent 4769eec200
commit 1b046fb4e9
7 changed files with 272 additions and 77 deletions
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4
src/input_cp2k_qs.F
View file

@ -417,8 +417,8 @@ CONTAINS
"Linear extrapolation of the density matrix", &
"Linear extrapolation of the density matrix times the overlap matrix (not available for k-points)", &
"Use the previous wavefunction", &
"Higher order extrapolation of the density matrix times the overlap matrix (not available for k-points)", &
"Frozen ...", &
"Higher order extrapolation of the density matrix times the overlap matrix", &
"Frozen ... (not available for k-points)", &
"Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy."), &
enum_i_vals=[ &
wfi_use_guess_method_nr, &

6
src/qs_environment.F
View file

@ -96,8 +96,8 @@ MODULE qs_environment
do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
rel_trans_atom, smear_fermi_dirac, vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
wfi_ps_method_nr, wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, &
xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, &
xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
@ -731,7 +731,7 @@ CONTAINS
IF (do_kpoints) THEN
! reset some of the settings for wfn extrapolation for kpoints
SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, wfi_ps_method_nr)
CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr)
dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
END SELECT
END IF

234
src/qs_wf_history_methods.F
View file

@ -540,7 +540,11 @@ CONTAINS
CALL cite_reference(VandeVondele2005a)
wf_history%memory_depth = extrapolation_order + 1
wf_history%store_wf = .TRUE.
IF (.NOT. has_unit_metric) wf_history%store_overlap = .TRUE.
wf_history%store_wf_kp = .TRUE.
IF (.NOT. has_unit_metric) THEN
wf_history%store_overlap = .TRUE.
wf_history%store_overlap_kp = .TRUE.
END IF
CASE (wfi_frozen_method_nr)
wf_history%memory_depth = 1
wf_history%store_frozen_density = .TRUE.
@ -584,13 +588,13 @@ CONTAINS
wf_history%store_rho_ao_kp = .TRUE.
wf_history%store_rho_ao = .FALSE.
END IF
! KP-compatible ASPC: switch from Gamma WFN storage to KP WFN storage
! KP-compatible PS and ASPC: switch from Gamma WFN storage to KP WFN storage
IF (wf_history%store_wf_kp) THEN
wf_history%store_wf = .FALSE.
wf_history%store_overlap = .FALSE.
! store_wf_kp and store_overlap_kp remain TRUE
ELSE
! Non-ASPC methods are still temporarily blocked
! Linear methods (except LINEAR_P) are still blocked
IF (wf_history%store_wf) THEN
CPABORT("WFN based interpolation method not implemented for kpoints.")
END IF
@ -981,7 +985,6 @@ CONTAINS
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
CASE (wfi_ps_method_nr)
CPASSERT(.NOT. do_kpoints)
! figure out the actual number of vectors to use in the extrapolation:
nvec = MIN(wf_history%memory_depth, wf_history%snapshot_count)
CPASSERT(nvec > 0)
@ -998,47 +1001,52 @@ CONTAINS
END IF
END IF
my_orthogonal_wf = .TRUE.
DO ispin = 1, SIZE(mos)
NULLIFY (mo_coeff, matrix_struct, matrix_struct_new)
CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
CALL cp_fm_get_info(mo_coeff, nrow_global=n, ncol_global=k, &
matrix_struct=matrix_struct)
CALL cp_fm_create(fm_tmp, matrix_struct)
CALL cp_fm_struct_create(matrix_struct_new, template_fmstruct=matrix_struct, &
nrow_global=k, ncol_global=k)
CALL cp_fm_create(csc, matrix_struct_new)
CALL cp_fm_struct_release(matrix_struct_new)
! first the most recent
t1_state => wfi_get_snapshot(wf_history, wf_index=1)
CALL cp_fm_to_fm(t1_state%wf(ispin), mo_coeff)
alpha = nvec
CALL cp_fm_scale(alpha, mo_coeff)
CALL qs_rho_get(rho, rho_ao=rho_ao)
DO i = 2, nvec
t0_state => wfi_get_snapshot(wf_history, wf_index=i)
IF (use_overlap) THEN
CALL cp_dbcsr_sm_fm_multiply(t0_state%overlap, t1_state%wf(ispin), fm_tmp, k)
CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), fm_tmp, 0.0_dp, csc)
ELSE
CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), &
t1_state%wf(ispin), 0.0_dp, csc)
END IF
CALL parallel_gemm('N', 'N', n, k, k, 1.0_dp, t0_state%wf(ispin), csc, 0.0_dp, fm_tmp)
alpha = -1.0_dp*alpha*REAL(nvec - i + 1, dp)/REAL(i, dp)
CALL cp_fm_scale_and_add(1.0_dp, mo_coeff, alpha, fm_tmp)
END DO
IF (do_kpoints) THEN
CALL wfi_extrapolate_ps_kp(wf_history, qs_env, nvec, io_unit, print_level)
my_orthogonal_wf = .TRUE.
ELSE
my_orthogonal_wf = .TRUE.
DO ispin = 1, SIZE(mos)
NULLIFY (mo_coeff, matrix_struct, matrix_struct_new)
CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
CALL cp_fm_get_info(mo_coeff, nrow_global=n, ncol_global=k, &
matrix_struct=matrix_struct)
CALL cp_fm_create(fm_tmp, matrix_struct)
CALL cp_fm_struct_create(matrix_struct_new, template_fmstruct=matrix_struct, &
nrow_global=k, ncol_global=k)
CALL cp_fm_create(csc, matrix_struct_new)
CALL cp_fm_struct_release(matrix_struct_new)
! first the most recent
t1_state => wfi_get_snapshot(wf_history, wf_index=1)
CALL cp_fm_to_fm(t1_state%wf(ispin), mo_coeff)
alpha = nvec
CALL cp_fm_scale(alpha, mo_coeff)
CALL qs_rho_get(rho, rho_ao=rho_ao)
DO i = 2, nvec
t0_state => wfi_get_snapshot(wf_history, wf_index=i)
IF (use_overlap) THEN
CALL cp_dbcsr_sm_fm_multiply(t0_state%overlap, t1_state%wf(ispin), fm_tmp, k)
CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), fm_tmp, 0.0_dp, csc)
ELSE
CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), &
t1_state%wf(ispin), 0.0_dp, csc)
END IF
CALL parallel_gemm('N', 'N', n, k, k, 1.0_dp, t0_state%wf(ispin), csc, 0.0_dp, fm_tmp)
alpha = -1.0_dp*alpha*REAL(nvec - i + 1, dp)/REAL(i, dp)
CALL cp_fm_scale_and_add(1.0_dp, mo_coeff, alpha, fm_tmp)
END DO
CALL cp_fm_release(csc)
CALL cp_fm_release(fm_tmp)
CALL reorthogonalize_vectors(qs_env, &
v_matrix=mo_coeff, &
n_col=k)
CALL calculate_density_matrix(mo_set=mos(ispin), &
density_matrix=rho_ao(ispin)%matrix)
END DO
CALL qs_rho_update_rho(rho, qs_env=qs_env)
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
CALL cp_fm_release(csc)
CALL cp_fm_release(fm_tmp)
CALL reorthogonalize_vectors(qs_env, &
v_matrix=mo_coeff, &
n_col=k)
CALL calculate_density_matrix(mo_set=mos(ispin), &
density_matrix=rho_ao(ispin)%matrix)
END DO
CALL qs_rho_update_rho(rho, qs_env=qs_env)
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
END IF
CASE (wfi_aspc_nr)
CALL cite_reference(Kolafa2004)
@ -1061,11 +1069,9 @@ CONTAINS
END IF
IF (do_kpoints) THEN
! ---------- k-point ASPC: complex WFN extrapolation ----------
CALL wfi_extrapolate_aspc_kp(wf_history, qs_env, nvec, io_unit, print_level)
my_orthogonal_wf = .TRUE.
ELSE
! ---------- Gamma-point ASPC: original real WFN extrapolation ----------
my_orthogonal_wf = .TRUE.
CALL qs_rho_get(rho, rho_ao=rho_ao)
DO ispin = 1, SIZE(mos)
@ -1357,6 +1363,123 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE wfi_use_prev_wf_kp
! **************************************************************************************************
!> \brief Performs PS wavefunction extrapolation for k-point calculations.
!> Applies PS coefficients to complex MO coefficients at each k-point.
!> Delegates final orthogonalization and density building to wfi_use_prev_wf_kp.
!> \param wf_history wavefunction history buffer
!> \param qs_env QS environment
!> \param nvec number of history snapshots to use
!> \param io_unit output unit for logging
!> \param print_level current print level
! **************************************************************************************************
SUBROUTINE wfi_extrapolate_ps_kp(wf_history, qs_env, nvec, io_unit, print_level)
TYPE(qs_wf_history_type), POINTER :: wf_history
TYPE(qs_environment_type), POINTER :: qs_env
INTEGER, INTENT(IN) :: nvec, io_unit, print_level
CHARACTER(len=*), PARAMETER :: routineN = 'wfi_extrapolate_ps_kp'
INTEGER :: handle, i, ikp, ispin, kplocal, nao, &
nmo, nspin
INTEGER, DIMENSION(2) :: kp_range
LOGICAL :: use_real_wfn
REAL(KIND=dp) :: alpha_coeff
TYPE(cp_cfm_type) :: cfm_nao_nmo_work, cmos_1, cmos_i, &
cmos_new, csc_cfm
TYPE(cp_fm_struct_type), POINTER :: nmo_nmo_struct
TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
TYPE(kpoint_env_type), POINTER :: kp
TYPE(kpoint_type), POINTER :: kpoints
TYPE(qs_wf_snapshot_type), POINTER :: t0_state, t1_state
CALL timeset(routineN, handle)
NULLIFY (kpoints, kp, mo_coeff, rmos, imos, t0_state, t1_state, nmo_nmo_struct)
CALL get_qs_env(qs_env, kpoints=kpoints)
CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn, kp_range=kp_range)
kplocal = kp_range(2) - kp_range(1) + 1
IF (use_real_wfn) THEN
CPWARN("PS with k-points requires complex wavefunctions; falling back to PREV_WF.")
CALL wfi_use_prev_wf_kp(qs_env, io_unit, print_level)
CALL timestop(handle)
RETURN
END IF
kp => kpoints%kp_env(1)%kpoint_env
nspin = SIZE(kp%mos, 2)
CALL get_mo_set(kp%mos(1, 1), nao=nao, nmo=nmo, mo_coeff=mo_coeff)
CALL cp_cfm_create(cmos_new, mo_coeff%matrix_struct)
CALL cp_cfm_create(cmos_1, mo_coeff%matrix_struct)
CALL cp_cfm_create(cmos_i, mo_coeff%matrix_struct)
CALL cp_cfm_create(cfm_nao_nmo_work, mo_coeff%matrix_struct)
CALL cp_fm_struct_create(nmo_nmo_struct, template_fmstruct=mo_coeff%matrix_struct, &
nrow_global=nmo, ncol_global=nmo)
CALL cp_cfm_create(csc_cfm, nmo_nmo_struct)
CALL cp_fm_struct_release(nmo_nmo_struct)
! Phase 1: Initialize C_new(k) = B(1) * C_1(k)
t1_state => wfi_get_snapshot(wf_history, wf_index=1)
alpha_coeff = nvec
DO ikp = 1, kplocal
kp => kpoints%kp_env(ikp)%kpoint_env
DO ispin = 1, nspin
CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos)
CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
CALL cp_fm_to_fm(t1_state%wf_kp(ikp, 1, ispin), rmos)
CALL cp_fm_to_fm(t1_state%wf_kp(ikp, 2, ispin), imos)
CALL cp_fm_scale(alpha_coeff, rmos)
CALL cp_fm_scale(alpha_coeff, imos)
END DO
END DO
! Phase 2: Accumulate historical snapshots C_new += B(i) * C_proj(k)
DO i = 2, nvec
t0_state => wfi_get_snapshot(wf_history, wf_index=i)
alpha_coeff = -1.0_dp*alpha_coeff*REAL(nvec - i + 1, dp)/REAL(i, dp)
DO ikp = 1, kplocal
kp => kpoints%kp_env(ikp)%kpoint_env
DO ispin = 1, nspin
CALL cp_fm_to_cfm(t1_state%wf_kp(ikp, 1, ispin), t1_state%wf_kp(ikp, 2, ispin), cmos_1)
CALL cp_fm_to_cfm(t0_state%wf_kp(ikp, 1, ispin), t0_state%wf_kp(ikp, 2, ispin), cmos_i)
! Subspace projection: C_proj = C_i * (C_i^dag S_i C_1)
CALL cp_cfm_gemm('N', 'N', nao, nmo, nao, z_one, &
t0_state%overlap_cfm_kp(ikp), cmos_1, z_zero, cfm_nao_nmo_work)
CALL cp_cfm_gemm('C', 'N', nmo, nmo, nao, z_one, &
cmos_i, cfm_nao_nmo_work, z_zero, csc_cfm)
CALL cp_cfm_gemm('N', 'N', nao, nmo, nmo, z_one, &
cmos_i, csc_cfm, z_zero, cfm_nao_nmo_work)
CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos)
CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
CALL cp_fm_to_cfm(rmos, imos, cmos_new)
CALL cp_cfm_scale_and_add(z_one, cmos_new, CMPLX(alpha_coeff, 0.0_dp, KIND=dp), cfm_nao_nmo_work)
CALL cp_cfm_to_fm(cmos_new, rmos, imos)
END DO
END DO
END DO
CALL cp_cfm_release(cmos_new)
CALL cp_cfm_release(cmos_1)
CALL cp_cfm_release(cmos_i)
CALL cp_cfm_release(cfm_nao_nmo_work)
CALL cp_cfm_release(csc_cfm)
! Phase 3: Delegate Orthogonalization and Density Building
! We pass io_unit = 0 to suppress the redundant "Using previous..." print
! inside wfi_use_prev_wf_kp, keeping the ASPC log output perfectly clean.
CALL wfi_use_prev_wf_kp(qs_env, 0, print_level)
CALL timestop(handle)
END SUBROUTINE wfi_extrapolate_ps_kp
! **************************************************************************************************
!> \brief Performs ASPC wavefunction extrapolation for k-point calculations.
!> Applies ASPC coefficients to complex MO coefficients at each k-point,
@ -1396,7 +1519,8 @@ CONTAINS
kplocal = kp_range(2) - kp_range(1) + 1
IF (use_real_wfn) THEN
CPWARN("ASPC with k-points requires complex wavefunctions; falling back.")
CPWARN("ASPC with k-points requires complex wavefunctions; falling back to PREV_WF.")
CALL wfi_use_prev_wf_kp(qs_env, io_unit, print_level)
CALL timestop(handle)
RETURN
END IF
@ -1411,19 +1535,17 @@ CONTAINS
"ASPC order: ", MAX(nvec - 2, 0)
END IF
CALL cp_cfm_create(cmos_new, mo_coeff%matrix_struct)
CALL cp_cfm_create(cmos_1, mo_coeff%matrix_struct)
CALL cp_cfm_create(cmos_i, mo_coeff%matrix_struct)
CALL cp_cfm_create(cfm_nao_nmo_work, mo_coeff%matrix_struct)
CALL cp_cfm_create(cmos_new, mo_coeff%matrix_struct, set_zero=.TRUE.)
CALL cp_cfm_create(cmos_1, mo_coeff%matrix_struct, set_zero=.TRUE.)
CALL cp_cfm_create(cmos_i, mo_coeff%matrix_struct, set_zero=.TRUE.)
CALL cp_cfm_create(cfm_nao_nmo_work, mo_coeff%matrix_struct, set_zero=.TRUE.)
CALL cp_fm_struct_create(nmo_nmo_struct, template_fmstruct=mo_coeff%matrix_struct, &
nrow_global=nmo, ncol_global=nmo)
CALL cp_cfm_create(csc_cfm, nmo_nmo_struct)
CALL cp_cfm_create(csc_cfm, nmo_nmo_struct, set_zero=.TRUE.)
CALL cp_fm_struct_release(nmo_nmo_struct)
! =======================================================================
! Phase 1: Initialize C_new(k) = B(1) * C_1(k)
! =======================================================================
t1_state => wfi_get_snapshot(wf_history, wf_index=1)
alpha_coeff = REAL(4*nvec - 2, KIND=dp)/REAL(nvec + 1, KIND=dp)
@ -1443,9 +1565,7 @@ CONTAINS
END DO
END DO
! =======================================================================
! Phase 2: Accumulate historical snapshots C_new += B(i) * C_proj(k)
! =======================================================================
DO i = 2, nvec
t0_state => wfi_get_snapshot(wf_history, wf_index=i)
alpha_coeff = (-1.0_dp)**(i + 1)*REAL(i, KIND=dp)* &
@ -1484,9 +1604,7 @@ CONTAINS
CALL cp_cfm_release(cfm_nao_nmo_work)
CALL cp_cfm_release(csc_cfm)
! =======================================================================
! Phase 3: Delegate Orthogonalization and Density Building
! =======================================================================
! We pass io_unit = 0 to suppress the redundant "Using previous..." print
! inside wfi_use_prev_wf_kp, keeping the ASPC log output perfectly clean.
CALL wfi_use_prev_wf_kp(qs_env, 0, print_level)

11
tests/QS/regtest-kp-3/TEST_FILES.toml
View file

@ -6,9 +6,10 @@
"bn1.inp" = [{matcher="M094", tol=1.0E-14, ref=27}]
"ch1.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.18193777586973}]
"cc1.inp" = [{matcher="M011", tol=5.0E-12, ref=-45.389916659345360}]
"cc2.inp" = [{matcher="M011", tol=3.0E-09, ref=-45.389916849143461}]
"cc3.inp" = [{matcher="M011", tol=3.0E-09, ref=-45.389916564497383}]
"cc4.inp" = [{matcher="M011", tol=3.0E-09, ref=-45.389916850691804}]
"cc5.inp" = [{matcher="M011", tol=3.0E-09, ref=-45.389916850587959}]
#cc6.inp 1 1.0E-12 -45.38975726647867
"cc2.inp" = [{matcher="M011", tol=5.0E-10, ref=-45.389916849143461}]
"cc3.inp" = [{matcher="M011", tol=5.0E-10, ref=-45.389916564497383}]
"cc4.inp" = [{matcher="M011", tol=5.0E-10, ref=-45.389916850691804}]
"cc5.inp" = [{matcher="M011", tol=5.0E-10, ref=-45.389916850587959}]
"cc6.inp" = [{matcher="M011", tol=5.0E-10, ref=-45.389916850587959}]
#cc7.inp 1 1.0E-12 -45.38975726647867
#EOF

2
tests/QS/regtest-kp-3/cc5.inp
View file

@ -30,7 +30,7 @@
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION ASPC
EXTRAPOLATION PS
METHOD GPW
&END QS
&SCF

24
tests/QS/regtest-kp-3/cc6.inp
View file

@ -1,34 +1,42 @@
# Reference energy -45.2700189877
&GLOBAL
PRINT_LEVEL LOW
PROJECT C
RUN_TYPE ENERGY
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 2
OPTIMIZER LBFGS
&END GEO_OPT
&END MOTION
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&KPOINTS
EPS_GEO 1.e-8
FULL_GRID OFF
FULL_GRID ON
PARALLEL_GROUP_SIZE 0
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
VERBOSE T
VERBOSE F
WAVEFUNCTIONS COMPLEX
&END KPOINTS
&MGRID
CUTOFF 280
REL_CUTOFF 50
CUTOFF 120
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION ASPC
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-8
EPS_EIGVAL 1.0E-5
EPS_SCF 1.0E-4
MAX_SCF 20
SCF_GUESS ATOMIC
&MIXING

68
tests/QS/regtest-kp-3/cc7.inp Normal file
View file

@ -0,0 +1,68 @@
# Reference energy -45.2700189877
&GLOBAL
PRINT_LEVEL LOW
PROJECT C
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&KPOINTS
EPS_GEO 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE 0
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
VERBOSE T
&END KPOINTS
&MGRID
CUTOFF 280
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-8
MAX_SCF 20
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.50
METHOD BROYDEN_MIXING
&END MIXING
&PRINT
&RESTART off
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
&END CELL
&COORD
SCALED
C 0.100000 0.000000 0.000000
C 0.500000 0.500000 0.000000
C 0.500000 0.000000 0.500000
C 0.000000 0.500000 0.500000
C 0.250000 0.250000 0.250000
C 0.250000 0.750000 0.750000
C 0.750000 0.250000 0.750000
C 0.750000 0.750000 0.250000
&END COORD
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL