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simplified GW self-consistency input

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Jan Wilhelm 2024-07-11 23:03:19 +02:00 • committed by GitHub
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commit cbf02b4f4e
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14 changed files with 270 additions and 29 deletions
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2
src/core_ppnl.F
View file

@ -233,7 +233,7 @@ CONTAINS
IF (ASSOCIATED(gth_potential)) THEN
gpotential(ikind)%gth_potential => gth_potential
IF (do_soc .AND. (.NOT. gth_potential%soc)) THEN
CPWARN("Spin-orbit coupling selected, but GTH potential without SOC parameters provided")
CPABORT("Spin-orbit coupling selected, but GTH potential without SOC parameters provided")
END IF
ELSE IF (ASSOCIATED(sgp_potential)) THEN
spotential(ikind)%sgp_potential => sgp_potential

12
src/gw_utils.F
View file

@ -262,6 +262,7 @@ CONTAINS
CALL section_vals_val_get(gw_sec, "NUM_TIME_FREQ_POINTS", i_val=bs_env%num_time_freq_points)
CALL section_vals_val_get(gw_sec, "EPS_FILTER", r_val=bs_env%eps_filter)
CALL section_vals_val_get(gw_sec, "REGULARIZATION_RI", r_val=bs_env%input_regularization_RI)
CALL section_vals_val_get(gw_sec, "CUTOFF_RADIUS_RI", r_val=bs_env%ri_metric%cutoff_radius)
CALL section_vals_val_get(gw_sec, "MEMORY_PER_PROC", r_val=bs_env%input_memory_per_proc_GB)
CALL section_vals_val_get(gw_sec, "APPROX_KP_EXTRAPOL", l_val=bs_env%approx_kp_extrapol)
CALL section_vals_val_get(gw_sec, "HEDIN_SHIFT", l_val=bs_env%do_hedin_shift)
@ -1484,8 +1485,7 @@ CONTAINS
! resolution of the identity with the truncated Coulomb metric, cutoff radius 3 Angström
bs_env%ri_metric%potential_type = do_potential_truncated
bs_env%ri_metric%omega = 0.0_dp
! cutoff radius = 3 Angström
bs_env%ri_metric%cutoff_radius = 3.0_dp/angstrom
! cutoff radius is specified in the input
bs_env%ri_metric%filename = "t_c_g.dat"
bs_env%eps_eigval_mat_RI = 0.0_dp
@ -1525,6 +1525,8 @@ CONTAINS
IF (u > 0) THEN
WRITE (u, FMT="(T2,2A,F21.1,A)") "Cutoff radius for the truncated Coulomb ", &
"operator in Σ^x:", bs_env%trunc_coulomb%cutoff_radius*angstrom, " Å"
WRITE (u, FMT="(T2,2A,F15.1,A)") "Cutoff radius for the truncated Coulomb ", &
"operator in RI metric:", bs_env%ri_metric%cutoff_radius*angstrom, " Å"
WRITE (u, FMT="(T2,A,ES48.1)") "Regularization parameter of RI ", bs_env%regularization_RI
END IF
@ -1564,6 +1566,7 @@ CONTAINS
WRITE (u, '(T2,A,I45)') 'Input: Number of time/freq. points', bs_env%num_time_freq_points
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
END IF
CALL timestop(handle)
@ -2880,11 +2883,6 @@ CONTAINS
is_bandstruc_kpoint = (ikp > bs_env%nkp_only_DOS)
print_ikp = print_DOS_kpoints .OR. is_bandstruc_kpoint
IF (bs_env%unit_nr > 0) THEN
WRITE (bs_env%unit_nr, FMT="(T2,A)") " "
WRITE (bs_env%unit_nr, FMT="(T2,A,L80)") "Apply Hedin shift", bs_env%do_hedin_shift
END IF
IF (bs_env%para_env%is_source() .AND. print_ikp) THEN
IF (print_DOS_kpoints) THEN

5
src/input_constants.F
View file

@ -1088,7 +1088,10 @@ MODULE input_constants
int_ldos_z = 21, &
int_ldos_none = 22, &
small_cell_full_kp = 31, &
large_cell_Gamma = 32
large_cell_Gamma = 32, &
G0W0 = 35, &
evGW0 = 36, &
evGW = 37
! periodic RESP parameters
INTEGER, PARAMETER, PUBLIC :: do_resp_x_dir = 0, &

35
src/input_cp2k_mp2.F
View file

@ -37,7 +37,7 @@ MODULE input_cp2k_mp2
ot_precond_s_inverse, ri_default, ri_rpa_g0w0_crossing_bisection, &
ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_z_shot, soc_lda, soc_none, soc_pbe, &
wfc_mm_style_gemm, wfc_mm_style_syrk, z_solver_cg, z_solver_pople, z_solver_richardson, &
z_solver_sd, rpa_exchange_none, rpa_exchange_axk, rpa_exchange_sosex
z_solver_sd, rpa_exchange_none, rpa_exchange_axk, rpa_exchange_sosex, G0W0, evGW0, evGW
USE input_cp2k_hfx, ONLY: create_hfx_section
USE input_cp2k_kpoints, ONLY: create_kpoint_set_section
USE input_keyword_types, ONLY: keyword_create, &
@ -694,9 +694,25 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENCY", &
description="Decide the level of self-consistency of eigenvalues "// &
"(= quasiparticle energies = single-electron energies) in GW. "// &
"Updates of Kohn-Sham orbitals (for example qsGW) are not implemented. "// &
"For details which type of eigenvalue self-consistency might be good, "// &
"please consult Golze, Dvorak, Rinke, Front. Chem. 2019.", &
usage="GW_SELF_CONSISTENCY evGW0", &
enum_c_vals=s2a("G0W0", "evGW0", "evGW"), &
enum_i_vals=(/G0W0, evGW0, evGW/), &
enum_desc=s2a("Use DFT eigenvalues; not update.", &
"Update DFT eigenvalues in G, not in W.", &
"Update DFT eigenvalues in G and W."), &
default_i_val=G0W0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_OCC", &
variants=(/"CORR_OCC"/), &
description="Number of occupied MOs whose energies are corrected by RI-G0W0. "// &
description="Number of occupied MOs whose energies are corrected in GW. "// &
"Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond "// &
"to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and "// &
"storage of RI-G0W0 increase linearly with this number. In case you "// &
@ -709,7 +725,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_VIRT", &
variants=(/"CORR_VIRT"/), &
description="Number of virtual MOs whose energies are corrected by RI-G0W0. "// &
description="Number of virtual MOs whose energies are corrected by GW. "// &
"Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond "// &
"to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// &
"storage of RI-G0W0 increase linearly with this number. In case you "// &
@ -773,16 +789,21 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EV_GW_ITER", &
description="Maximum number of iterations for eigenvalue self-consistency cycle. The "// &
"computational effort of GW scales linearly with this number. ", &
description="Maximum number of iterations for eigenvalue "// &
"self-consistency cycle. The computational effort of GW scales "// &
"linearly with this number. In case of choosing "// &
"GW_SELF_CONSISTENCY EVGW, the code sets EV_GW_ITER 10.", &
usage="EV_GW_ITER 3", &
default_i_val=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SC_GW0_ITER", &
description="Maximum number of iterations for GW0 self-consistency cycle. The "// &
"computational effort of GW is not much affected by the number of scGW0 cycles. ", &
description="Maximum number of iterations for GW0 "// &
"self-consistency cycle. The computational effort "// &
"of GW is not much affected by the number of scGW0 cycles. "// &
"In case of choosing "// &
"GW_SELF_CONSISTENCY EVGW0, the code sets SC_GW0_ITER 10.", &
usage="SC_GW0_ITER 3", &
default_i_val=1)
CALL section_add_keyword(section, keyword)

14
src/input_cp2k_properties_dft.F
View file

@ -2073,6 +2073,18 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI", &
description="The cutoff radius (in Angstrom) for the truncated "// &
"Coulomb operator. The larger the cutoff radius, the faster "// &
"converges the resolution of the identity (RI) with respect to the "// &
"RI basis set size. Larger cutoff radius means higher computational "// &
"cost.", &
usage="CUTOFF_RADIUS_RI 3.0", &
default_r_val=cp_unit_to_cp2k(value=3.0_dp, unit_str="angstrom"), &
type_of_var=real_t, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MEMORY_PER_PROC", &
description="Specify the available memory per MPI process. Set "// &
"`MEMORY_PER_PROC` as accurately as possible for good performance. If "// &
@ -2112,7 +2124,7 @@ CONTAINS
"similar GW eigenvalues as evGW0; at a lower "// &
"computational cost.", &
usage="HEDIN_SHIFT", &
default_l_val=.TRUE., &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

13
src/mp2_setup.F
View file

@ -21,8 +21,9 @@ MODULE mp2_setup
cp_print_key_unit_nr
USE cp_parser_methods, ONLY: read_float_object
USE input_constants, ONLY: &
do_eri_mme, do_potential_short, mp2_method_direct, mp2_method_gpw, mp2_method_none, &
mp2_ri_optimize_basis, ri_mp2_laplace, ri_mp2_method_gpw, ri_rpa_method_gpw
do_eri_mme, do_potential_short, evGW, evGW0, mp2_method_direct, mp2_method_gpw, &
mp2_method_none, mp2_ri_optimize_basis, ri_mp2_laplace, ri_mp2_method_gpw, &
ri_rpa_method_gpw
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
@ -65,7 +66,8 @@ CONTAINS
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: string_pointer
CHARACTER(LEN=max_line_length) :: error_message
INTEGER :: handle, i, i_special_kp, ival, unit_nr
INTEGER :: gw_sc, handle, i, i_special_kp, ival, &
unit_nr
INTEGER, DIMENSION(:), POINTER :: tmplist
LOGICAL :: do_mp2, do_opt_ri_basis, do_ri_mp2, &
do_ri_sos_mp2, do_rpa
@ -124,6 +126,8 @@ CONTAINS
gw_section => section_vals_get_subs_vals(mp2_section, "RI_RPA%GW")
CALL section_vals_val_get(gw_section, "_SECTION_PARAMETERS_", &
l_val=mp2_env%ri_rpa%do_ri_g0w0)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SELF_CONSISTENCY", &
i_val=gw_sc)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CORR_MOS_OCC", &
i_val=mp2_env%ri_g0w0%corr_mos_occ)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%CORR_MOS_VIRT", &
@ -144,8 +148,10 @@ CONTAINS
l_val=mp2_env%ri_g0w0%do_hedin_shift)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%EV_GW_ITER", &
i_val=mp2_env%ri_g0w0%iter_evGW)
IF (gw_sc == evGW) mp2_env%ri_g0w0%iter_evGW = 10
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SC_GW0_ITER", &
i_val=mp2_env%ri_g0w0%iter_sc_GW0)
IF (gw_sc == evGW0) mp2_env%ri_g0w0%iter_sc_GW0 = 10
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%EPS_ITER", &
r_val=mp2_env%ri_g0w0%eps_iter)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%PRINT_EXX", &
@ -154,6 +160,7 @@ CONTAINS
l_val=mp2_env%ri_g0w0%print_self_energy)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%RI_SIGMA_X", &
l_val=mp2_env%ri_g0w0%do_ri_Sigma_x)
NULLIFY (r_vals)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%IC_CORR_LIST", &
r_vals=r_vals)

16
src/rpa_gw.F
View file

@ -5095,15 +5095,25 @@ CONTAINS
WRITE (unit_nr, '(T3,A,F42.4)') 'GW direct gap at current kpoint (eV)', E_GAP_GW*evolt
ELSE IF (do_alpha) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F36.4)') 'Alpha GW direct gap at current kpoint (eV)', E_GAP_GW*evolt
WRITE (unit_nr, '(T3,A,F36.4)') 'Alpha GW direct gap at current kpoint (eV)', &
E_GAP_GW*evolt
ELSE IF (do_beta) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F37.4)') 'Beta GW direct gap at current kpoint (eV)', E_GAP_GW*evolt
WRITE (unit_nr, '(T3,A,F37.4)') 'Beta GW direct gap at current kpoint (eV)', &
E_GAP_GW*evolt
END IF
ELSE
IF (do_closed_shell) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F57.4)') 'GW HOMO-LUMO gap (eV)', E_GAP_GW*evolt
IF (count_ev_sc_GW > 1) THEN
WRITE (unit_nr, '(T3,A,I3,A,F39.4)') 'HOMO-LUMO gap in evGW iteration', &
count_ev_sc_GW, ' (eV)', E_GAP_GW*evolt
ELSE IF (count_sc_GW0 > 1) THEN
WRITE (unit_nr, '(T3,A,I3,A,F38.4)') 'HOMO-LUMO gap in evGW0 iteration', &
count_sc_GW0, ' (eV)', E_GAP_GW*evolt
ELSE
WRITE (unit_nr, '(T3,A,F55.4)') 'G0W0 HOMO-LUMO gap (eV)', E_GAP_GW*evolt
END IF
ELSE IF (do_alpha) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F51.4)') 'Alpha GW HOMO-LUMO gap (eV)', E_GAP_GW*evolt

4
tests/QS/regtest-gw-cubic/TEST_FILES
View file

@ -1,5 +1,5 @@
scGW0_H2O_PBE_default_values.inp 78 1e-04 17.188
evGW_H2O_PBE_default_values.inp 78 1e-04 17.474
scGW0_H2O_PBE_default_values.inp 111 1e-04 17.2026
evGW_H2O_PBE_default_values.inp 112 1e-04 17.5131
G0W0_H2O_PBE_GAPW.inp 78 1e-04 16.699
G0W0_H2O_PBE0.inp 78 1e-04 16.717
G0W0_H2O_PBE0_30_pts.inp 78 1e-04 15.607

2
tests/QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp
View file

@ -45,7 +45,7 @@
&GW
CORR_MOS_OCC 1
CORR_MOS_VIRT 1
EV_GW_ITER 2
EV_GW_ITER 3
RI_SIGMA_X FALSE
&END GW
&HF

2
tests/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp
View file

@ -46,7 +46,7 @@
CORR_MOS_OCC 1
CORR_MOS_VIRT 1
RI_SIGMA_X FALSE
SC_GW0_ITER 2
SC_GW0_ITER 3
&END GW
&HF
FRACTION 1.0000000

2
tests/QS/regtest-gw/TEST_FILES
View file

@ -11,4 +11,6 @@ evGW_OH_PBE_svd.inp 11 1e-08 -
evGW_H2O_PBE_RI_HFX_svd.inp 11 1e-08 -13.112474185078236
scGW0_H2O_PBE.inp 11 1e-08 -17.118441200805574
G0W0_H2O_PBE0_Hedin_shift.inp 78 1e-04 16.806
evGW0_H2O_PBE_set_sc_flag.inp 111 1e-04 16.5546
evGW_H2O_PBE_set_sc_flag.inp 112 1e-04 17.0863
#EOF

93
tests/QS/regtest-gw/evGW0_H2O_PBE_set_sc_flag.inp Normal file
View file

@ -0,0 +1,93 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT G0W0_H2O_PBE_ev_sc
RUN_TYPE ENERGY
&TIMINGS
THRESHOLD 0.01
&END TIMINGS
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 100
REL_CUTOFF 20
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER WAVELET
&END POISSON
&QS
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-30
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0E-7
MAX_SCF 100
SCF_GUESS ATOMIC
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&WF_CORRELATION
MEMORY 200.
NUMBER_PROC 1
&INTEGRALS
&WFC_GPW
CUTOFF 100
REL_CUTOFF 20
&END WFC_GPW
&END INTEGRALS
&RI_RPA
RPA_NUM_QUAD_POINTS 10
&GW
CORR_MOS_OCC 10
CORR_MOS_VIRT 10
SELF_CONSISTENCY EVGW0
&END GW
&HF
FRACTION 1.0000000
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P FALSE
&END SCREENING
&END HF
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&PBE
SCALE_C 1.0000000
SCALE_X 1.0000000
&END PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.000 6.000 6.000
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME H2O_gas.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

93
tests/QS/regtest-gw/evGW_H2O_PBE_set_sc_flag.inp Normal file
View file

@ -0,0 +1,93 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT G0W0_H2O_PBE_ev_sc
RUN_TYPE ENERGY
&TIMINGS
THRESHOLD 0.01
&END TIMINGS
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 100
REL_CUTOFF 20
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER WAVELET
&END POISSON
&QS
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-30
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0E-7
MAX_SCF 100
SCF_GUESS ATOMIC
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&WF_CORRELATION
MEMORY 200.
NUMBER_PROC 1
&INTEGRALS
&WFC_GPW
CUTOFF 100
REL_CUTOFF 20
&END WFC_GPW
&END INTEGRALS
&RI_RPA
RPA_NUM_QUAD_POINTS 10
&GW
CORR_MOS_OCC 10
CORR_MOS_VIRT 10
SELF_CONSISTENCY EVGW
&END GW
&HF
FRACTION 1.0000000
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P FALSE
&END SCREENING
&END HF
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&PBE
SCALE_C 1.0000000
SCALE_X 1.0000000
&END PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.000 6.000 6.000
PERIODIC NONE
&END CELL
&KIND H
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME H2O_gas.xyz
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

6
tests/TEST_TYPES
View file

@ -1,4 +1,4 @@
110
112
Total energy:!3
MD| Potential energy!5
Total energy \[eV\]:!4
@ -76,7 +76,7 @@ Diabatic electronic coupling (wfn !7
Charge transfer energy!6
Diabatic electronic coupling (Lowdin!6
Ground state energy!4
GW HOMO-LUMO gap (eV)!5
G0W0 HOMO-LUMO gap (eV)!5
Beta GW HOMO-LUMO gap (eV)!6
IC HOMO-LUMO gap (eV)!5
HOMO SCF Cycle: 4!9
@ -109,6 +109,8 @@ SCF+SOC direct band gap !6
G0W0+SOC direct band gap !6
BSE| 1 Singlet State -TDA- !6
BSE| 1 Singlet State -full- !6
HOMO-LUMO gap in evGW0 iteration 3 (eV)!8
HOMO-LUMO gap in evGW iteration 3 (eV)!8
#
# these are the tests the can be selected for regtesting.
# do regtest will grep for test_grep (first column) and look if the numeric value