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second version of minimax grids is now available; might be numerically more stable than first version

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JWilhelm 2025-02-14 17:37:39 +01:00 • committed by Ole Schütt
parent f44c785477
commit b0259176ec
5 changed files with 113 additions and 7 deletions
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26
src/gw_utils.F
View file

@ -286,6 +286,7 @@ CONTAINS
CALL section_vals_val_get(gw_sec, "SIZE_LATTICE_SUM", i_val=bs_env%size_lattice_sum_V)
CALL section_vals_val_get(gw_sec, "KPOINTS_W", i_vals=bs_env%nkp_grid_chi_eps_W_input)
CALL section_vals_val_get(gw_sec, "HEDIN_SHIFT", l_val=bs_env%do_hedin_shift)
CALL section_vals_val_get(gw_sec, "MINIMAX_VERSION", i_val=bs_env%minimax_version)
CALL timestop(handle)
@ -1510,11 +1511,18 @@ CONTAINS
! for periodic systems and for 20 minimax points, we use a regularized minimax mesh
! (from experience: regularized minimax meshes converges faster for periodic systems
! and for 20 pts)
IF (SUM(bs_env%periodic) .NE. 0 .OR. bs_env%num_time_freq_points >= 20) THEN
bs_env%regularization_minimax = 1.0E-6_dp
ELSE
bs_env%regularization_minimax = 0.0_dp
END IF
SELECT CASE (bs_env%minimax_version)
CASE (1)
IF (SUM(bs_env%periodic) .NE. 0 .OR. bs_env%num_time_freq_points >= 20) THEN
bs_env%regularization_minimax = 1.0E-6_dp
ELSE
bs_env%regularization_minimax = 0.0_dp
END IF
CASE (2)
bs_env%regularization_minimax = 1.0E-5_dp
CASE DEFAULT
CPABORT("Only minimax regularization version 1 and 2 available.")
END SELECT
bs_env%stabilize_exp = 70.0_dp
bs_env%eps_atom_grid_2d_mat = 1.0E-50_dp
@ -1603,9 +1611,10 @@ CONTAINS
'-------------------------------'
WRITE (u, '(T2,A)') ' '
WRITE (u, '(T2,A,I45)') 'Input: Number of time/freq. points', bs_env%num_time_freq_points
WRITE (u, FMT="(T2,A,I59)") 'Minimax grid version', bs_env%minimax_version
WRITE (u, '(T2,A,ES27.1)') 'Input: Filter threshold for sparse tensor operations', &
bs_env%eps_filter
WRITE (bs_env%unit_nr, FMT="(T2,A,L62)") "Apply Hedin shift", bs_env%do_hedin_shift
WRITE (u, FMT="(T2,A,L62)") 'Apply Hedin shift', bs_env%do_hedin_shift
END IF
CALL timestop(handle)
@ -1796,6 +1805,11 @@ CONTAINS
E_max = MAX(E_max, E_max_ispin)
END DO
IF (bs_env%minimax_version == 2) THEN
E_min = MAX(E_min - 0.5_dp/evolt, 0.3_dp/evolt)
E_max = 2*E_max
END IF
E_range = E_max/E_min
ALLOCATE (points_and_weights(2*num_time_freq_points))

9
src/input_cp2k_properties_dft.F
View file

@ -2190,6 +2190,15 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MINIMAX_VERSION", &
description="Version of the minimax time and frequency grid "// &
"for Fourier transforms χ(iτ) -> χ(iω) -> W(iω) -> W(iτ) -> "// &
"Σ(iτ) -> Σ(iω). At present, version 1 and 2 is available.", &
usage="MINIMAX_VERSION 2", &
default_i_val=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection, print_key)
CALL section_create(subsection, __LOCATION__, name="PRINT", &
description="Printing of GW restarts.", &

3
src/post_scf_bandstructure_types.F
View file

@ -128,7 +128,8 @@ MODULE post_scf_bandstructure_types
! imaginary time and frequency grids
INTEGER :: num_time_freq_points = -1, &
num_freq_points_fit = -1
num_freq_points_fit = -1, &
minimax_version = -1
REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: imag_time_points, &
imag_time_weights_freq_zero, &
imag_freq_points, &

81
tests/QS/regtest-scalable-gw/08_G0W0_periodic_H2Te_kp_sampling_SCF_minimax_2.inp Normal file
View file

@ -0,0 +1,81 @@
&GLOBAL
PRINT_LEVEL SILENT
PROJECT scalable_GW
RUN_TYPE ENERGY
&TIMINGS
THRESHOLD 0.01
&END TIMINGS
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME HFX_BASIS
BASIS_SET_FILE_NAME ./REGTEST_BASIS
POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS
SORT_BASIS EXP
&KPOINTS
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 1 4 4
&END KPOINTS
&MGRID
CUTOFF 100
REL_CUTOFF 20
&END MGRID
&QS
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-15
METHOD GPW
&END QS
&SCF
ADDED_MOS -1
EPS_SCF 1.0E-5
MAX_SCF 100
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&PROPERTIES
&BANDSTRUCTURE
&DOS
KPOINTS 1 2 2
&END DOS
&GW
EPS_FILTER 1.0E-5
MINIMAX_VERSION 2
NUM_TIME_FREQ_POINTS 6
&END GW
&SOC
&END SOC
&END BANDSTRUCTURE
&END PROPERTIES
&SUBSYS
&CELL
ABC [angstrom] 12.000 6.000 8.000
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC YZ
&END CELL
&COORD
H 0.0 -0.5 -4.5
Te 0.5 0.0 4.5
H 0.0 0.5 -4.5
&END COORD
&KIND H
BASIS_SET ORB DZVP-GTH
BASIS_SET RI_AUX RI-dummy-regtest
POTENTIAL GTH-PBE-q1
&END KIND
&KIND Te
BASIS_SET ORB SZV-MOLOPT-SR-GTH
BASIS_SET RI_AUX RI-dummy-regtest
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

1
tests/QS/regtest-scalable-gw/TEST_FILES
View file

@ -9,4 +9,5 @@
05_G0W0_SOC_TeH_chain_open_shell.inp 108 5e-04 5.134
06_G0W0_periodic_H2O_Hedin_shift.inp 106 1e-03 10.417
07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 108 5e-04 10.315
08_G0W0_periodic_H2Te_kp_sampling_SCF_minimax_2.inp 108 5e-04 10.318
#EOF