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New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (#2511)

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in KS and Overlap matrix.
This commit is contained in:
Juerg Hutter 2023-01-20 19:44:10 +01:00 • committed by GitHub
parent b01cdf04a1
commit 52891dcec1
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GPG key ID: 4AEE18F83AFDEB23
8 changed files with 196 additions and 10 deletions
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1
src/cp_control_types.F
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@ -330,6 +330,7 @@ MODULE cp_control_types
INTEGER :: wf_interpolation_method_nr
INTEGER :: wf_extrapolation_order
INTEGER :: periodicity
REAL(KIND=dp) :: pairlist_radius
REAL(KIND=dp) :: cutoff
REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff
TYPE(mulliken_restraint_type), &

2
src/cp_control_utils.F
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@ -754,6 +754,8 @@ CONTAINS
CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)

21
src/hfx_admm_utils.F
View file

@ -26,9 +26,11 @@ MODULE hfx_admm_utils
USE basis_set_types, ONLY: copy_gto_basis_set,&
get_gto_basis_set,&
gto_basis_set_type
USE cell_types, ONLY: cell_type
USE cell_types, ONLY: cell_type,&
plane_distance
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
@ -390,7 +392,7 @@ CONTAINS
INTEGER :: handle, ikind, nkind
LOGICAL :: mic, molecule_only
LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_fit_present, orb_present
REAL(dp) :: subcells
REAL(dp) :: pdist, subcells
REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_fit_radius, orb_radius
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
@ -431,6 +433,8 @@ CONTAINS
mic = .TRUE.
END IF
pdist = dft_control%qs_control%pairlist_radius
CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
@ -456,7 +460,12 @@ CONTAINS
END IF
END DO
CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius)
IF (pdist < 0.0_dp) THEN
pdist = MAX(plane_distance(1, 0, 0, cell), &
plane_distance(0, 1, 0, cell), &
plane_distance(0, 0, 1, cell))
END IF
CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius, pdist)
CALL build_neighbor_lists(admm_env%sab_aux_fit, particle_set, atom2d, cell, pair_radius, &
mic=mic, molecular=molecule_only, subcells=subcells, nlname="sab_aux_fit")
CALL build_neighbor_lists(admm_env%sab_aux_fit_asymm, particle_set, atom2d, cell, pair_radius, &
@ -671,7 +680,7 @@ CONTAINS
ALLOCATE (admm_env%matrix_ks_aux_fit(ispin)%matrix)
CALL dbcsr_create(admm_env%matrix_ks_aux_fit(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
name="KOHN-SHAM_MATRIX for ADMM")
CALL dbcsr_copy(admm_env%matrix_ks_aux_fit(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
CALL cp_dbcsr_alloc_block_from_nbl(admm_env%matrix_ks_aux_fit(ispin)%matrix, admm_env%sab_aux_fit)
CALL dbcsr_set(admm_env%matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
END DO
@ -681,7 +690,7 @@ CONTAINS
ALLOCATE (admm_env%matrix_ks_aux_fit_dft(ispin)%matrix)
CALL dbcsr_create(admm_env%matrix_ks_aux_fit_dft(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
name="KOHN-SHAM_MATRIX for ADMM")
CALL dbcsr_copy(admm_env%matrix_ks_aux_fit_dft(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
CALL cp_dbcsr_alloc_block_from_nbl(admm_env%matrix_ks_aux_fit_dft(ispin)%matrix, admm_env%sab_aux_fit)
CALL dbcsr_set(admm_env%matrix_ks_aux_fit_dft(ispin)%matrix, 0.0_dp)
END DO
@ -691,7 +700,7 @@ CONTAINS
ALLOCATE (admm_env%matrix_ks_aux_fit_hfx(ispin)%matrix)
CALL dbcsr_create(admm_env%matrix_ks_aux_fit_hfx(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
name="KOHN-SHAM_MATRIX for ADMM")
CALL dbcsr_copy(admm_env%matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
CALL cp_dbcsr_alloc_block_from_nbl(admm_env%matrix_ks_aux_fit_hfx(ispin)%matrix, admm_env%sab_aux_fit)
CALL dbcsr_set(admm_env%matrix_ks_aux_fit_hfx(ispin)%matrix, 0.0_dp)
END DO

8
src/input_cp2k_dft.F
View file

@ -2881,6 +2881,14 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MIN_PAIR_LIST_RADIUS", &
description="Set the minimum value [Bohr] for the overlap pair list radius."// &
" Default is 0.0 Bohr, negative values are changed to the cell size."// &
" This allows to control the sparsity of the KS matrix for HFX calculations.", &
usage="MIN_PAIR_LIST_RADIUS real", default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Logicals
CALL keyword_create(keyword, __LOCATION__, name="LS_SCF", &
description="Perform a linear scaling SCF", &

21
src/qs_neighbor_lists.F
View file

@ -309,8 +309,8 @@ CONTAINS
LOGICAL, ALLOCATABLE, DIMENSION(:) :: all_present, aux_fit_present, aux_present, &
core_present, default_present, nonbond1_atom, nonbond2_atom, oce_present, orb_present, &
ppl_present, ppnl_present, ri_present, xb1_atom, xb2_atom
REAL(dp) :: almo_rcov, almo_rvdw, rcut, roperator, &
subcells
REAL(dp) :: almo_rcov, almo_rvdw, pdist, rcut, &
roperator, subcells
REAL(dp), ALLOCATABLE, DIMENSION(:) :: all_pot_rad, aux_fit_radius, c_radius, calpha, &
core_radius, oce_radius, orb_radius, ppl_radius, ppnl_radius, ri_radius, zeff
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
@ -432,6 +432,7 @@ CONTAINS
! enforce MIC for interaction lists in SE
mic = .TRUE.
END IF
pdist = dft_control%qs_control%pairlist_radius
hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
CALL section_vals_get(hfx_sections, explicit=do_hfx)
@ -581,7 +582,12 @@ CONTAINS
END DO
! Build the orbital-orbital overlap neighbor lists
CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
IF (pdist < 0.0_dp) THEN
pdist = MAX(plane_distance(1, 0, 0, cell), &
plane_distance(0, 1, 0, cell), &
plane_distance(0, 0, 1, cell))
END IF
CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius, pdist)
CALL build_neighbor_lists(sab_orb, particle_set, atom2d, cell, pair_radius, &
mic=mic, subcells=subcells, molecular=molecule_only, nlname="sab_orb")
CALL set_ks_env(ks_env=ks_env, sab_orb=sab_orb)
@ -1593,23 +1599,30 @@ CONTAINS
!> \param radius_a ...
!> \param radius_b ...
!> \param pair_radius ...
!> \param prmin ...
! **************************************************************************************************
SUBROUTINE pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius)
SUBROUTINE pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
LOGICAL, DIMENSION(:), INTENT(IN) :: present_a, present_b
REAL(dp), DIMENSION(:), INTENT(IN) :: radius_a, radius_b
REAL(dp), DIMENSION(:, :), INTENT(OUT) :: pair_radius
REAL(dp), INTENT(IN), OPTIONAL :: prmin
INTEGER :: i, j, nkind
REAL(dp) :: rrmin
nkind = SIZE(present_a)
pair_radius = 0._dp
rrmin = 0.0_dp
IF (PRESENT(prmin)) rrmin = prmin
DO i = 1, nkind
IF (.NOT. present_a(i)) CYCLE
DO j = 1, nkind
IF (.NOT. present_b(j)) CYCLE
pair_radius(i, j) = radius_a(i) + radius_b(j)
pair_radius(i, j) = MAX(pair_radius(i, j), rrmin)
END DO
END DO

78
tests/QS/regtest-hfx/H2-ADMM-full.inp Normal file
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@ -0,0 +1,78 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_SET
BASIS_SET_FILE_NAME BASIS_ADMM
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-08
MIN_PAIR_LIST_RADIUS -1.0
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC NONE
&END
&SCF
EPS_SCF 1.0E-8
SCF_GUESS ATOMIC
MAX_SCF 4
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P FALSE
&END
&MEMORY
MAX_MEMORY 200
EPS_STORAGE_SCALING 0.1
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE COULOMB
&END
FRACTION 1.00
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
&END CELL
&COORD
H 0.00 0.00 0.36
H 0.00 0.00 -0.36
H 2.50 2.50 0.36
H 2.50 2.50 -0.36
H 5.00 5.00 0.36
H 5.00 5.00 -0.36
H 7.50 7.50 0.36
H 7.50 7.50 -0.36
H 10.00 10.00 0.36
H 10.00 10.00 -0.36
H 12.50 12.50 0.36
H 12.50 12.50 -0.36
H 15.00 15.00 0.36
H 15.00 15.00 -0.36
H 17.50 17.50 0.36
H 17.50 17.50 -0.36
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT cfit3
POTENTIAL GTH-PADE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2-full
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
&END GLOBAL

72
tests/QS/regtest-hfx/H2-full.inp Normal file
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@ -0,0 +1,72 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_SET
BASIS_SET_FILE_NAME BASIS_ADMM
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-08
MIN_PAIR_LIST_RADIUS -1.0
&END QS
&SCF
EPS_SCF 1.0E-8
SCF_GUESS ATOMIC
MAX_SCF 4
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P FALSE
&END
&MEMORY
MAX_MEMORY 200
EPS_STORAGE_SCALING 0.1
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE COULOMB
&END
FRACTION 1.00
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
&END CELL
&COORD
H 0.00 0.00 0.36
H 0.00 0.00 -0.36
H 2.50 2.50 0.36
H 2.50 2.50 -0.36
H 5.00 5.00 0.36
H 5.00 5.00 -0.36
H 7.50 7.50 0.36
H 7.50 7.50 -0.36
H 10.00 10.00 0.36
H 10.00 10.00 -0.36
H 12.50 12.50 0.36
H 12.50 12.50 -0.36
H 15.00 15.00 0.36
H 15.00 15.00 -0.36
H 17.50 17.50 0.36
H 17.50 17.50 -0.36
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2-full
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
&END GLOBAL

3
tests/QS/regtest-hfx/TEST_FILES
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@ -23,4 +23,7 @@ H2O-hfx-ls-rtp.inp 1 1.0e-12
H2O-hfx-ls-rtp-bch.inp 1 1.0e-12 -16.83980778496808
H2O-hfx-ls-emd-bch.inp 2 1.0E-14 -0.168398023991E+02
H2O-hfx-ls-emd-ngs.inp 2 1.0E-14 -0.167496522883E+02
#
H2-full.inp 1 1.0E-13 -8.52236909125538
H2-ADMM-full.inp 1 1.0E-13 -8.85571255294376
#EOF