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Extrapolation methods for k-points: USE_GUESS, LINEAR_P, USE_PREV_P,

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USE_PREV_RHO_R; 4 new regtests


svn-origin-rev: 18594
This commit is contained in:
Jürg Hutter 2018-08-31 13:29:26 +00:00
parent 0244f6be5f
commit 3f0e7fada9
10 changed files with 369 additions and 51 deletions
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14
src/input_cp2k_dft.F
View file

@ -3039,7 +3039,8 @@ CONTAINS
CALL keyword_create( &
keyword, name="EXTRAPOLATION", &
variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
description="Extrapolation strategy for the wavefunction during e.g. MD."// &
description="Extrapolation strategy for the wavefunction during e.g. MD. "// &
"Not all options are available for all simulation methods. "// &
"PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
citations=(/Kolafa2004, VandeVondele2005a/), &
usage="EXTRAPOLATION PS", &
@ -3049,13 +3050,14 @@ CONTAINS
"Use the method specified with SCF_GUESS, i.e. no extrapolation", &
"Use the previous density matrix", &
"Use the previous density in real space", &
"Linear extrapolation of the wavefunction", &
"Linear extrapolation of the wavefunction (not available for K-points)", &
"Linear extrapolation of the density matrix", &
"Linear extrapolation of the density matrix times the overlap matrix", &
"Use the previous wavefunction", &
"Higher order extrapolation of the density matrix times the overlap matrix", &
"Linear extrapolation of the density matrix times the overlap matrix (not available for K-points)", &
"Use the previous wavefunction (not available for K-points)", &
"Higher order extrapolation of the density matrix times the overlap matrix (not available for K-points)", &
"Frozen ...", &
"Always stable predictor corrector, similar to PS, but going for MD stability instead of intial guess accuracy."), &
"Always stable predictor corrector, similar to PS, but going for MD stability instead of intial guess accuracy. "// &
"(not available for K-points)"), &
enum_i_vals=(/ &
wfi_use_guess_method_nr, &
wfi_use_prev_p_method_nr, &

91
src/qs_wf_history_methods.F
View file

@ -484,8 +484,8 @@ CONTAINS
routineP = moduleN//':'//routineN
INTEGER :: actual_extrapolation_method_nr, handle, &
i, img, ispin, k, n, nmo, nvec, &
output_unit, print_level
i, img, io_unit, ispin, k, n, nmo, &
nvec, print_level
LOGICAL :: do_kpoints, my_orthogonal_wf, use_overlap
REAL(KIND=dp) :: alpha, t0, t1, t2
TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
@ -506,8 +506,8 @@ CONTAINS
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
print_level = logger%iter_info%print_level
output_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%SCF%PRINT%PROGRAM_RUN_INFO", &
extension=".scfLog")
io_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%SCF%PRINT%PROGRAM_RUN_INFO", &
extension=".scfLog")
CPASSERT(ASSOCIATED(wf_history))
CPASSERT(wf_history%ref_count > 0)
@ -548,7 +548,7 @@ CONTAINS
SELECT CASE (actual_extrapolation_method_nr)
CASE (wfi_frozen_method_nr)
CPASSERT(.NOT. do_kpoints)
t0_state => wfi_get_snapshot(wf_history, index=1)
t0_state => wfi_get_snapshot(wf_history, wf_index=1)
CPASSERT(ASSOCIATED(t0_state%rho_frozen))
nvec = MIN(wf_history%memory_depth, wf_history%snapshot_count)
@ -568,7 +568,7 @@ CONTAINS
my_orthogonal_wf = .FALSE.
CASE (wfi_use_prev_rho_r_method_nr)
t0_state => wfi_get_snapshot(wf_history, index=1)
t0_state => wfi_get_snapshot(wf_history, wf_index=1)
nvec = MIN(wf_history%memory_depth, wf_history%snapshot_count)
CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
IF (do_kpoints) THEN
@ -576,9 +576,13 @@ CONTAINS
CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
DO ispin = 1, SIZE(t0_state%rho_ao_kp, 1)
DO img = 1, SIZE(t0_state%rho_ao_kp, 2)
CALL dbcsr_copy(rho_ao_kp(ispin, img)%matrix, &
t0_state%rho_ao_kp(ispin, img)%matrix, &
keep_sparsity=.TRUE.)
IF (img > SIZE(rho_ao_kp, 2)) THEN
CPWARN("Change in cell neighborlist: might affect quality of initial guess")
ELSE
CALL dbcsr_copy(rho_ao_kp(ispin, img)%matrix, &
t0_state%rho_ao_kp(ispin, img)%matrix, &
keep_sparsity=.TRUE.)
END IF
END DO
END DO
ELSE
@ -613,8 +617,7 @@ CONTAINS
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
CASE (wfi_use_prev_p_method_nr)
CPASSERT(.NOT. do_kpoints)
t0_state => wfi_get_snapshot(wf_history, index=1)
t0_state => wfi_get_snapshot(wf_history, wf_index=1)
nvec = MIN(wf_history%memory_depth, wf_history%snapshot_count)
CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
IF (do_kpoints) THEN
@ -622,9 +625,13 @@ CONTAINS
CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
DO ispin = 1, SIZE(t0_state%rho_ao_kp, 1)
DO img = 1, SIZE(t0_state%rho_ao_kp, 2)
CALL dbcsr_copy(rho_ao_kp(ispin, img)%matrix, &
t0_state%rho_ao_kp(ispin, img)%matrix, &
keep_sparsity=.TRUE.)
IF (img > SIZE(rho_ao_kp, 2)) THEN
CPWARN("Change in cell neighborlist: might affect quality of initial guess")
ELSE
CALL dbcsr_copy(rho_ao_kp(ispin, img)%matrix, &
t0_state%rho_ao_kp(ispin, img)%matrix, &
keep_sparsity=.TRUE.)
END IF
END DO
END DO
ELSE
@ -651,8 +658,8 @@ CONTAINS
CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
CASE (wfi_linear_wf_method_nr)
CPASSERT(.NOT. do_kpoints)
t0_state => wfi_get_snapshot(wf_history, index=2)
t1_state => wfi_get_snapshot(wf_history, index=1)
t0_state => wfi_get_snapshot(wf_history, wf_index=2)
t1_state => wfi_get_snapshot(wf_history, wf_index=1)
CPASSERT(ASSOCIATED(t0_state))
CPASSERT(ASSOCIATED(t1_state))
CPASSERT(ASSOCIATED(t0_state%wf))
@ -687,8 +694,8 @@ CONTAINS
CALL qs_ks_did_change(qs_env%ks_env, &
rho_changed=.TRUE.)
CASE (wfi_linear_p_method_nr)
t0_state => wfi_get_snapshot(wf_history, index=2)
t1_state => wfi_get_snapshot(wf_history, index=1)
t0_state => wfi_get_snapshot(wf_history, wf_index=2)
t1_state => wfi_get_snapshot(wf_history, wf_index=1)
CPASSERT(ASSOCIATED(t0_state))
CPASSERT(ASSOCIATED(t1_state))
IF (do_kpoints) THEN
@ -708,10 +715,15 @@ CONTAINS
CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
DO ispin = 1, SIZE(rho_ao_kp, 1)
DO img = 1, SIZE(rho_ao_kp, 2)
CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t1_state%rho_ao_kp(ispin, img)%matrix, &
alpha_scalar=0.0_dp, beta_scalar=(t2-t0)/(t1-t0)) ! this copy should be unnecessary
CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t0_state%rho_ao_kp(ispin, img)%matrix, &
alpha_scalar=1.0_dp, beta_scalar=(t1-t2)/(t1-t0))
IF (img > SIZE(t0_state%rho_ao_kp, 2) .OR. &
img > SIZE(t1_state%rho_ao_kp, 2)) THEN
CPWARN("Change in cell neighborlist: might affect quality of initial guess")
ELSE
CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t1_state%rho_ao_kp(ispin, img)%matrix, &
alpha_scalar=0.0_dp, beta_scalar=(t2-t0)/(t1-t0)) ! this copy should be unnecessary
CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t0_state%rho_ao_kp(ispin, img)%matrix, &
alpha_scalar=1.0_dp, beta_scalar=(t1-t2)/(t1-t0))
END IF
END DO
END DO
ELSE
@ -725,13 +737,12 @@ CONTAINS
END IF
CALL qs_rho_update_rho(rho, qs_env=qs_env)
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
CASE (wfi_linear_ps_method_nr)
! wf not calculated, extract with PSC renormalized?
! use wf_linear?
CASE (wfi_linear_ps_method_nr)
CPASSERT(.NOT. do_kpoints)
t0_state => wfi_get_snapshot(wf_history, index=2)
t1_state => wfi_get_snapshot(wf_history, index=1)
t0_state => wfi_get_snapshot(wf_history, wf_index=2)
t1_state => wfi_get_snapshot(wf_history, wf_index=1)
CPASSERT(ASSOCIATED(t0_state))
CPASSERT(ASSOCIATED(t1_state))
CPASSERT(ASSOCIATED(t0_state%wf))
@ -817,13 +828,13 @@ CONTAINS
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, index=1)
t1_state => wfi_get_snapshot(wf_history, wf_index=1)
CALL cp_fm_to_fm(t1_state%wf(ispin)%matrix, 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, index=i)
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)%matrix, fm_tmp, k)
CALL cp_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin)%matrix, fm_tmp, 0.0_dp, csc)
@ -885,11 +896,11 @@ CONTAINS
CALL cp_fm_struct_release(matrix_struct_new)
! first the most recent
t1_state => wfi_get_snapshot(wf_history, &
index=1)
wf_index=1)
CALL cp_fm_to_fm(t1_state%wf(ispin)%matrix, mo_coeff)
alpha = REAL(4*nvec-2, KIND=dp)/REAL(nvec+1, KIND=dp)
IF ((output_unit > 0) .AND. (print_level > low_print_level)) THEN
WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T3,A,I0,/,/,T3,A2,I0,A4,F10.6)") &
IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
WRITE (UNIT=io_unit, FMT="(/,T2,A,/,/,T3,A,I0,/,/,T3,A2,I0,A4,F10.6)") &
"Parameters for the always stable predictor-corrector (ASPC) method:", &
"ASPC order: ", MAX(nvec-2, 0), &
"B(", 1, ") = ", alpha
@ -897,7 +908,7 @@ CONTAINS
CALL cp_fm_scale(alpha, mo_coeff)
DO i = 2, nvec
t0_state => wfi_get_snapshot(wf_history, index=i)
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)%matrix, fm_tmp, k)
CALL cp_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin)%matrix, fm_tmp, 0.0_dp, csc)
@ -908,8 +919,8 @@ CONTAINS
CALL cp_gemm('N', 'N', n, k, k, 1.0_dp, t0_state%wf(ispin)%matrix, csc, 0.0_dp, fm_tmp)
alpha = (-1.0_dp)**(i+1)*REAL(i, KIND=dp)* &
binomial(2*nvec, nvec-i)/binomial(2*nvec-2, nvec-1)
IF ((output_unit > 0) .AND. (print_level > low_print_level)) THEN
WRITE (UNIT=output_unit, FMT="(T3,A2,I0,A4,F10.6)") &
IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
WRITE (UNIT=io_unit, FMT="(T3,A2,I0,A4,F10.6)") &
"B(", i, ") = ", alpha
END IF
CALL cp_fm_scale_and_add(1.0_dp, mo_coeff, alpha, fm_tmp)
@ -931,7 +942,7 @@ CONTAINS
TRIM(ADJUSTL(cp_to_string(wf_history%interpolation_method_nr))))
END SELECT
IF (PRESENT(orthogonal_wf)) orthogonal_wf = my_orthogonal_wf
CALL cp_print_key_finished_output(output_unit, logger, qs_env%input, &
CALL cp_print_key_finished_output(io_unit, logger, qs_env%input, &
"DFT%SCF%PRINT%PROGRAM_RUN_INFO")
CALL timestop(handle)
END SUBROUTINE wfi_extrapolate
@ -1092,7 +1103,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'wfi_purge_history', &
routineP = moduleN//':'//routineN
INTEGER :: handle, output_unit, print_level
INTEGER :: handle, io_unit, print_level
TYPE(cp_logger_type), POINTER :: logger
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_wf_history_type), POINTER :: wf_history
@ -1102,8 +1113,8 @@ CONTAINS
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
print_level = logger%iter_info%print_level
output_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%SCF%PRINT%PROGRAM_RUN_INFO", &
extension=".scfLog")
io_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%SCF%PRINT%PROGRAM_RUN_INFO", &
extension=".scfLog")
CPASSERT(ASSOCIATED(qs_env))
CPASSERT(qs_env%ref_count > 0)
@ -1120,8 +1131,8 @@ CONTAINS
wfi_linear_ps_method_nr, wfi_ps_method_nr, &
wfi_aspc_nr)
IF (qs_env%wf_history%snapshot_count .GE. 2) THEN
IF (debug_this_module .AND. output_unit > 0) &
WRITE (output_unit, FMT="(T2,A)") "QS| Purging WFN history"
IF (debug_this_module .AND. io_unit > 0) &
WRITE (io_unit, FMT="(T2,A)") "QS| Purging WFN history"
CALL wfi_create(wf_history, interpolation_method_nr= &
dft_control%qs_control%wf_interpolation_method_nr, &
extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &

10
src/qs_wf_history_types.F
View file

@ -211,15 +211,15 @@ CONTAINS
! **************************************************************************************************
!> \brief returns a snapshot, the first being the latest snapshot
!> \param wf_history the plage where to get the snapshot
!> \param index the index of the snapshot you want
!> \param wf_index the index of the snapshot you want
!> \return ...
!> \par History
!> 12.2002 created [fawzi]
!> \author fawzi
! **************************************************************************************************
FUNCTION wfi_get_snapshot(wf_history, index) RESULT(res)
FUNCTION wfi_get_snapshot(wf_history, wf_index) RESULT(res)
TYPE(qs_wf_history_type), POINTER :: wf_history
INTEGER, INTENT(in) :: index
INTEGER, INTENT(in) :: wf_index
TYPE(qs_wf_snapshot_type), POINTER :: res
CHARACTER(len=*), PARAMETER :: routineN = 'wfi_get_snapshot', &
@ -229,11 +229,11 @@ CONTAINS
CPASSERT(ASSOCIATED(wf_history))
CPASSERT(ASSOCIATED(wf_history%past_states))
IF (index > wf_history%memory_depth .OR. index > wf_history%snapshot_count) THEN
IF (wf_index > wf_history%memory_depth .OR. wf_index > wf_history%snapshot_count) THEN
CPABORT("")
END IF
res => wf_history%past_states( &
MODULO(wf_history%snapshot_count+1-index, &
MODULO(wf_history%snapshot_count+1-wf_index, &
wf_history%memory_depth)+1)%snapshot
END FUNCTION wfi_get_snapshot

10
tests/QS/regtest-kp-3/TEST_FILES Normal file
View file

@ -0,0 +1,10 @@
# 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
cc1.inp 1 1.0E-12 -45.38964266770495
cc2.inp 1 1.0E-12 -45.38978381221627
cc3.inp 1 1.0E-12 -45.38973581135713
cc4.inp 1 1.0E-12 -45.38975726647867
#EOF

8
tests/QS/regtest-kp-3/TEST_FILES_RESET Normal file
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@ -0,0 +1,8 @@
# disable FULL_GRID
Ar_1.inp
Al_1_4.inp
H_sym.inp
#
Al_1_4.inp
#
Al_1_4.inp

71
tests/QS/regtest-kp-3/cc1.inp Normal file
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@ -0,0 +1,71 @@
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 120
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-14
EXTRAPOLATION USE_GUESS
&END QS
&SCF
EPS_SCF 1.0E-4
SCF_GUESS ATOMIC
MAX_SCF 20
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.50
&END
CHOLESKY OFF
EPS_EIGVAL 1.e-5
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&KPOINTS
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
WAVEFUNCTIONS COMPLEX
EPS_GEO 1.e-8
FULL_GRID ON
VERBOSE F
PARALLEL_GROUP_SIZE 0
&END KPOINTS
&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
&GLOBAL
PROJECT C
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER LBFGS
MAX_ITER 2
&END
&END

71
tests/QS/regtest-kp-3/cc2.inp Normal file
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@ -0,0 +1,71 @@
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 120
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-14
EXTRAPOLATION LINEAR_P
&END QS
&SCF
EPS_SCF 1.0E-4
SCF_GUESS ATOMIC
MAX_SCF 20
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.50
&END
CHOLESKY OFF
EPS_EIGVAL 1.e-5
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&KPOINTS
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
WAVEFUNCTIONS COMPLEX
EPS_GEO 1.e-8
FULL_GRID ON
VERBOSE F
PARALLEL_GROUP_SIZE 0
&END KPOINTS
&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
&GLOBAL
PROJECT C
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER LBFGS
MAX_ITER 2
&END
&END

71
tests/QS/regtest-kp-3/cc3.inp Normal file
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@ -0,0 +1,71 @@
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 120
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-14
EXTRAPOLATION USE_PREV_P
&END QS
&SCF
EPS_SCF 1.0E-4
SCF_GUESS ATOMIC
MAX_SCF 20
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.50
&END
CHOLESKY OFF
EPS_EIGVAL 1.e-5
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&KPOINTS
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
WAVEFUNCTIONS COMPLEX
EPS_GEO 1.e-8
FULL_GRID ON
VERBOSE F
PARALLEL_GROUP_SIZE 0
&END KPOINTS
&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
&GLOBAL
PROJECT C
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER LBFGS
MAX_ITER 2
&END
&END

71
tests/QS/regtest-kp-3/cc4.inp Normal file
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@ -0,0 +1,71 @@
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 120
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-14
EXTRAPOLATION USE_PREV_RHO_R
&END QS
&SCF
EPS_SCF 1.0E-4
SCF_GUESS ATOMIC
MAX_SCF 20
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.50
&END
CHOLESKY OFF
EPS_EIGVAL 1.e-5
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&KPOINTS
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
WAVEFUNCTIONS COMPLEX
EPS_GEO 1.e-8
FULL_GRID ON
VERBOSE F
PARALLEL_GROUP_SIZE 0
&END KPOINTS
&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
&GLOBAL
PROJECT C
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER LBFGS
MAX_ITER 2
&END
&END

3
tests/TEST_DIRS
View file

@ -3,6 +3,7 @@
# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
# in case a new directory is added just add it at the top of the list..
# the order will be regularly checked and modified...
QS/regtest-almo-strong
QS/regtest-elpa-2 elpa
QS/regtest-cdft-5
Pimd
@ -28,6 +29,7 @@ QS/regtest-rel
QS/regtest-admm-qps libint
QS/regtest-sccs-1
QS/regtest-kp-1
QS/regtest-kp-3
QS/regtest-slab
ATOM/regtest-pseudo
DFTB/regtest-scc
@ -230,3 +232,4 @@ QS/regtest-fftw fftw3
Fist/regtest-quip quip
ATOM/regtest-libxc libxc
Fist/regtest-plumed2 plumed2
QS/regtest-sto