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Hedin shift for G0W0: gives similar results as evGW0 at much reduced computational cost

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Jan Wilhelm 2024-07-07 18:26:20 +02:00 • committed by GitHub
parent 59807ca871
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16 changed files with 252 additions and 43 deletions
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10
src/gw_utils.F
View file

@ -264,6 +264,7 @@ CONTAINS
CALL section_vals_val_get(gw_sec, "REGULARIZATION_RI", r_val=bs_env%input_regularization_RI)
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)
CALL timestop(handle)
@ -2854,8 +2855,8 @@ CONTAINS
Sigma_c_ikp_n_freq(:, 1:bs_env%num_freq_points_fit, 1)*z_one + &
Sigma_c_ikp_n_freq(:, 1:bs_env%num_freq_points_fit, 2)*gaussi, &
Sigma_x_ikp_n(:) - V_xc_ikp_n(:), &
eigenval_scf(:), &
eigenval_scf(:), &
eigenval_scf(:), eigenval_scf(:), &
bs_env%do_hedin_shift, &
i_mo, bs_env%n_occ(ispin), bs_env%n_vir(ispin), &
bs_env%nparam_pade, bs_env%num_freq_points_fit, &
ri_rpa_g0w0_crossing_newton, bs_env%n_occ(ispin), &
@ -2879,6 +2880,11 @@ 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

12
src/input_cp2k_mp2.F
View file

@ -760,6 +760,18 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
description="If true, use Hedin's shift in G0W0, evGW and evGW0 "// &
"(aka scGW0). Details see in Li et al. JCTC 18, 7570 "// &
"(2022), Figure 1. G0W0 with Hedin's shift should give "// &
"similar GW eigenvalues as evGW0; at a lower "// &
"computational cost.", &
usage="HEDIN_SHIFT", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
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. ", &

12
src/input_cp2k_properties_dft.F
View file

@ -2105,6 +2105,18 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", &
description="If true, use Hedin's shift in G0W0, evGW and evGW0. "// &
"Details see in Li et al. JCTC 18, 7570 "// &
"(2022), Figure 1. G0W0 with Hedin's shift should give "// &
"similar GW eigenvalues as evGW0; at a lower "// &
"computational cost.", &
usage="HEDIN_SHIFT", &
default_l_val=.TRUE., &
lone_keyword_l_val=.TRUE.)
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.", &

2
src/mp2_setup.F
View file

@ -140,6 +140,8 @@ CONTAINS
i_val=mp2_env%ri_g0w0%crossing_search)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%FERMI_LEVEL_OFFSET", &
r_val=mp2_env%ri_g0w0%fermi_level_offset)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%HEDIN_SHIFT", &
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)
CALL section_vals_val_get(mp2_section, "RI_RPA%GW%SC_GW0_ITER", &

3
src/mp2_types.F
View file

@ -204,7 +204,8 @@ MODULE mp2_types
INTEGER :: iter_evGW = 0, &
iter_sc_GW0 = 0
REAL(KIND=dp) :: eps_iter = 0.0_dp
LOGICAL :: do_ri_Sigma_x = .FALSE., &
LOGICAL :: do_hedin_shift = .FALSE., &
do_ri_Sigma_x = .FALSE., &
do_periodic = .FALSE., &
print_self_energy = .FALSE.
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: vec_Sigma_x_minus_vxc_gw

4
src/post_scf_bandstructure_types.F
View file

@ -75,6 +75,9 @@ MODULE post_scf_bandstructure_types
band_edges_G0W0, &
band_edges_HF
! parameters that influence the GW flavor
LOGICAL :: do_hedin_shift = .FALSE.
! general parameters on molecular orbitals and basis sets
INTEGER :: n_ao = -1, &
n_RI = -1, &
@ -103,6 +106,7 @@ MODULE post_scf_bandstructure_types
TYPE(kpoint_type), POINTER :: kpoints_chi_eps_W => NULL(), &
kpoints_DOS => NULL()
LOGICAL :: approx_kp_extrapol = .FALSE.
REAL(KIND=dp) :: wkp_orig = -1.0_dp
REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: wkp_s_p, &
wkp_no_extra

87
src/rpa_gw.F
View file

@ -1435,7 +1435,8 @@ CONTAINS
CALL continuation_pade(vec_gw_energ(:, ikp, 1), vec_omega_fit_gw, &
z_value(:, ikp, 1), m_value(:, ikp, 1), vec_Sigma_c_gw(:, :, ikp, 1), &
mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 1, ikp), &
Eigenval(:, ikp, 1), Eigenval_scf(:, ikp, 1), n_level_gw, &
Eigenval(:, ikp, 1), Eigenval_scf(:, ikp, 1), &
mp2_env%ri_g0w0%do_hedin_shift, n_level_gw, &
gw_corr_lev_occ(1), gw_corr_lev_virt(1), mp2_env%ri_g0w0%nparam_pade, &
num_fit_points, crossing_search, homo(1), fermi_level_offset, &
do_im_time, mp2_env%ri_g0w0%print_self_energy, count_ev_sc_GW, &
@ -1443,7 +1444,6 @@ CONTAINS
mp2_env%ri_g0w0%min_level_self_energy, &
mp2_env%ri_g0w0%max_level_self_energy, mp2_env%ri_g0w0%dos_eta, &
mp2_env%ri_g0w0%dos_min, mp2_env%ri_g0w0%dos_max)
CASE DEFAULT
CPABORT("Only two-model and Pade approximation are implemented.")
END SELECT
@ -1463,7 +1463,8 @@ CONTAINS
CALL continuation_pade(vec_gw_energ(:, ikp, 2), vec_omega_fit_gw, &
z_value(:, ikp, 2), m_value(:, ikp, 2), vec_Sigma_c_gw(:, :, ikp, 2), &
mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 2, ikp), &
Eigenval(:, ikp, 2), Eigenval_scf(:, ikp, 2), n_level_gw, &
Eigenval(:, ikp, 2), Eigenval_scf(:, ikp, 2), &
mp2_env%ri_g0w0%do_hedin_shift, n_level_gw, &
gw_corr_lev_occ(2), gw_corr_lev_virt(2), mp2_env%ri_g0w0%nparam_pade, &
num_fit_points, crossing_search, homo(2), &
fermi_level_offset, do_im_time, &
@ -4279,6 +4280,7 @@ CONTAINS
!> \param vec_Sigma_x_minus_vxc_gw ...
!> \param Eigenval quasiparticle energy during ev self-consistent GW
!> \param Eigenval_scf KS/HF eigenvalue
!> \param do_hedin_shift ...
!> \param n_level_gw ...
!> \param gw_corr_lev_occ ...
!> \param gw_corr_lev_vir ...
@ -4303,7 +4305,8 @@ CONTAINS
! **************************************************************************************************
SUBROUTINE continuation_pade(vec_gw_energ, vec_omega_fit_gw, &
z_value, m_value, vec_Sigma_c_gw, vec_Sigma_x_minus_vxc_gw, &
Eigenval, Eigenval_scf, n_level_gw, gw_corr_lev_occ, gw_corr_lev_vir, &
Eigenval, Eigenval_scf, do_hedin_shift, n_level_gw, &
gw_corr_lev_occ, gw_corr_lev_vir, &
nparam_pade, num_fit_points, crossing_search, homo, &
fermi_level_offset, do_gw_im_time, print_self_energy, count_ev_sc_GW, &
vec_gw_dos, dos_lower_bound, dos_precision, ndos, &
@ -4317,6 +4320,7 @@ CONTAINS
COMPLEX(KIND=dp), DIMENSION(:, :), INTENT(IN) :: vec_Sigma_c_gw
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: vec_Sigma_x_minus_vxc_gw, Eigenval, &
Eigenval_scf
LOGICAL, INTENT(IN) :: do_hedin_shift
INTEGER, INTENT(IN) :: n_level_gw, gw_corr_lev_occ, &
gw_corr_lev_vir, nparam_pade, &
num_fit_points, crossing_search, homo
@ -4340,8 +4344,9 @@ CONTAINS
Sigma_c_gw_reorder
INTEGER :: handle, i_omega, idos, iunit, jquad, &
n_level_gw_ref, num_omega
REAL(KIND=dp) :: e_fermi, energy_val, level_energ_GW, &
omega, omega_dos, omega_dos_pade_eval, &
REAL(KIND=dp) :: e_fermi, energy_val, hedin_shift, &
level_energ_GW_start, omega, &
omega_dos, omega_dos_pade_eval, &
sign_occ_virt
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: vec_omega_fit_gw_sign, &
vec_omega_fit_gw_sign_reorder, &
@ -4410,17 +4415,24 @@ CONTAINS
coeff_pade, sigma_c_pade)
CALL get_z_and_m_value_pade(energy_val, nparam_pade, omega_points_pade, &
coeff_pade, z_value(n_level_gw), m_value(n_level_gw))
level_energ_GW = (Eigenval_scf(n_level_gw_ref) - &
m_value(n_level_gw)*Eigenval(n_level_gw_ref) + &
REAL(sigma_c_pade) + &
vec_Sigma_x_minus_vxc_gw(n_level_gw_ref))* &
z_value(n_level_gw)
level_energ_GW_start = (Eigenval_scf(n_level_gw_ref) - &
m_value(n_level_gw)*Eigenval(n_level_gw_ref) + &
REAL(sigma_c_pade) + &
vec_Sigma_x_minus_vxc_gw(n_level_gw_ref))* &
z_value(n_level_gw)
! calculate Hedin shift; the last line is for evGW0 and evGW
hedin_shift = 0.0_dp
IF (do_hedin_shift) hedin_shift = REAL(sigma_c_pade) + &
vec_Sigma_x_minus_vxc_gw(n_level_gw_ref) &
- Eigenval(n_level_gw_ref) + Eigenval_scf(n_level_gw_ref)
END IF
iunit = cp_logger_get_default_unit_nr()
IF (PRESENT(min_level_self_energy) .AND. PRESENT(max_level_self_energy)) THEN
IF (n_level_gw_ref >= min_level_self_energy .AND. n_level_gw_ref <= max_level_self_energy) THEN
IF (n_level_gw_ref >= min_level_self_energy .AND. &
n_level_gw_ref <= max_level_self_energy) THEN
ALLOCATE (vec_sigma_real(ndos))
ALLOCATE (vec_sigma_imag(ndos))
WRITE (string_level, "(I4)") n_level_gw_ref
@ -4435,6 +4447,8 @@ CONTAINS
IF (PRESENT(ndos)) THEN
IF (ndos /= 0) THEN
! Hedin shift not implemented
CPASSERT(.NOT. do_hedin_shift)
DO idos = 1, ndos
omega_dos = dos_lower_bound + REAL(idos - 1, KIND=dp)*dos_precision
omega_dos_pade_eval = omega_dos - e_fermi
@ -4495,6 +4509,8 @@ CONTAINS
!*** perform crossing search
SELECT CASE (crossing_search)
CASE (ri_rpa_g0w0_crossing_z_shot)
! Hedin shift not implemented
CPASSERT(.NOT. do_hedin_shift)
energy_val = Eigenval(n_level_gw_ref) - e_fermi
CALL evaluate_pade_function(energy_val, nparam_pade, omega_points_pade, &
coeff_pade, sigma_c_pade)
@ -4507,7 +4523,7 @@ CONTAINS
CALL get_sigma_c_bisection_pade(vec_gw_energ(n_level_gw), Eigenval_scf(n_level_gw_ref), &
vec_Sigma_x_minus_vxc_gw(n_level_gw_ref), e_fermi, &
nparam_pade, omega_points_pade, coeff_pade, &
start_val=level_energ_GW)
level_energ_GW_start, hedin_shift)
z_value(n_level_gw) = 1.0_dp
m_value(n_level_gw) = 0.0_dp
@ -4515,7 +4531,7 @@ CONTAINS
CALL get_sigma_c_newton_pade(vec_gw_energ(n_level_gw), Eigenval_scf(n_level_gw_ref), &
vec_Sigma_x_minus_vxc_gw(n_level_gw_ref), e_fermi, &
nparam_pade, omega_points_pade, coeff_pade, &
start_val=level_energ_GW)
level_energ_GW_start, hedin_shift)
z_value(n_level_gw) = 1.0_dp
m_value(n_level_gw) = 0.0_dp
@ -4747,36 +4763,32 @@ CONTAINS
!> \param omega_points_pade selection of frequency points of Sigma_c(iomega)
!> \param coeff_pade pade coefficients
!> \param start_val start value for the quasiparticle iteration
!> \param hedin_shift ...
! **************************************************************************************************
SUBROUTINE get_sigma_c_bisection_pade(gw_energ, Eigenval_scf, Sigma_x_minus_vxc_gw, e_fermi, &
nparam_pade, omega_points_pade, coeff_pade, start_val)
nparam_pade, omega_points_pade, coeff_pade, start_val, &
hedin_shift)
REAL(KIND=dp), INTENT(OUT) :: gw_energ
REAL(KIND=dp), INTENT(IN) :: Eigenval_scf, Sigma_x_minus_vxc_gw, &
e_fermi
INTEGER, INTENT(IN) :: nparam_pade
COMPLEX(KIND=dp), DIMENSION(:), INTENT(IN) :: omega_points_pade, coeff_pade
REAL(KIND=dp), INTENT(IN), OPTIONAL :: start_val
REAL(KIND=dp), INTENT(IN) :: start_val, hedin_shift
CHARACTER(LEN=*), PARAMETER :: routineN = 'get_sigma_c_bisection_pade'
COMPLEX(KIND=dp) :: sigma_c
INTEGER :: handle, icount
REAL(KIND=dp) :: delta, energy_val, my_start_val, &
qp_energy, qp_energy_old, threshold
REAL(KIND=dp) :: delta, energy_val, qp_energy, &
qp_energy_old, threshold
CALL timeset(routineN, handle)
threshold = 1.0E-7_dp
IF (PRESENT(start_val)) THEN
my_start_val = start_val
ELSE
my_start_val = Eigenval_scf
END IF
qp_energy = my_start_val
qp_energy_old = my_start_val
qp_energy = start_val
qp_energy_old = start_val
delta = 1.0E-3_dp
icount = 0
@ -4784,7 +4796,7 @@ CONTAINS
icount = icount + 1
qp_energy = qp_energy_old + 0.5_dp*delta
qp_energy_old = qp_energy
energy_val = qp_energy - e_fermi
energy_val = qp_energy - e_fermi - hedin_shift
CALL evaluate_pade_function(energy_val, nparam_pade, omega_points_pade, &
coeff_pade, sigma_c)
qp_energy = Eigenval_scf + REAL(sigma_c) + Sigma_x_minus_vxc_gw
@ -4809,43 +4821,38 @@ CONTAINS
!> \param omega_points_pade selection of frequency points of Sigma_c(iomega)
!> \param coeff_pade pade coefficients
!> \param start_val start value for the quasiparticle iteration
!> \param hedin_shift ...
! **************************************************************************************************
SUBROUTINE get_sigma_c_newton_pade(gw_energ, Eigenval_scf, Sigma_x_minus_vxc_gw, e_fermi, &
nparam_pade, omega_points_pade, coeff_pade, start_val)
nparam_pade, omega_points_pade, coeff_pade, start_val, &
hedin_shift)
REAL(KIND=dp), INTENT(OUT) :: gw_energ
REAL(KIND=dp), INTENT(IN) :: Eigenval_scf, Sigma_x_minus_vxc_gw, &
e_fermi
INTEGER, INTENT(IN) :: nparam_pade
COMPLEX(KIND=dp), DIMENSION(:), INTENT(IN) :: omega_points_pade, coeff_pade
REAL(KIND=dp), INTENT(IN), OPTIONAL :: start_val
REAL(KIND=dp), INTENT(IN) :: start_val, hedin_shift
CHARACTER(LEN=*), PARAMETER :: routineN = 'get_sigma_c_newton_pade'
COMPLEX(KIND=dp) :: sigma_c
INTEGER :: handle, icount
REAL(KIND=dp) :: delta, energy_val, m_value, &
my_start_val, qp_energy, &
REAL(KIND=dp) :: delta, energy_val, m_value, qp_energy, &
qp_energy_old, threshold
CALL timeset(routineN, handle)
threshold = 1.0E-7_dp
IF (PRESENT(start_val)) THEN
my_start_val = start_val
ELSE
my_start_val = Eigenval_scf
END IF
qp_energy = my_start_val
qp_energy_old = my_start_val
qp_energy = start_val
qp_energy_old = start_val
delta = 1.0E-3_dp
icount = 0
DO WHILE (ABS(delta) > threshold)
icount = icount + 1
energy_val = qp_energy - e_fermi
energy_val = qp_energy - e_fermi - hedin_shift
CALL evaluate_pade_function(energy_val, nparam_pade, omega_points_pade, &
coeff_pade, sigma_c)
!get m_value --> derivative of function

85
tests/QS/regtest-gw/G0W0_H2O_PBE0_Hedin_shift.inp Normal file
View file

@ -0,0 +1,85 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT G0W0_H2O_PBE0
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
&HF
FRACTION 0.2500000
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P FALSE
&END SCREENING
&END HF
&WF_CORRELATION
&RI_RPA
RPA_NUM_QUAD_POINTS 10
&GW
CORR_MOS_OCC 10
CORR_MOS_VIRT 10
HEDIN_SHIFT
&END GW
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&PBE
SCALE_C 1.0000000
SCALE_X 0.7500000
&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

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

@ -10,4 +10,5 @@ G0W0_H2O_PBE_pade.inp 78 1e-04
evGW_OH_PBE_svd.inp 11 1e-08 -16.414920515699585
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
#EOF

1
tests/QS/regtest-scalable-gw/01_G0W0_periodic_H2O.inp
View file

@ -40,6 +40,7 @@
KPOINTS 1 2 2
&END DOS
&GW
HEDIN_SHIFT FALSE
NUM_TIME_FREQ_POINTS 6
&END GW
&END BANDSTRUCTURE

1
tests/QS/regtest-scalable-gw/02_G0W0_IH_SOC_LDOS.inp
View file

@ -48,6 +48,7 @@
&END DOS
&GW
EPS_FILTER 1.0E-6
HEDIN_SHIFT FALSE
NUM_TIME_FREQ_POINTS 10
&END GW
&SOC

1
tests/QS/regtest-scalable-gw/03_G0W0_bandstructure_IH_chain.inp
View file

@ -50,6 +50,7 @@
&END BANDSTRUCTURE_PATH
&GW
EPS_FILTER 1.0E-5
HEDIN_SHIFT FALSE
NUM_TIME_FREQ_POINTS 10
&END GW
&SOC

1
tests/QS/regtest-scalable-gw/04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp
View file

@ -41,6 +41,7 @@
&GW
APPROX_KP_EXTRAPOL
EPS_FILTER 1.0E-6
HEDIN_SHIFT FALSE
NUM_TIME_FREQ_POINTS 10
&END GW
&SOC

1
tests/QS/regtest-scalable-gw/05_G0W0_SOC_TeH_chain_open_shell.inp
View file

@ -40,6 +40,7 @@
&BANDSTRUCTURE
&GW
EPS_FILTER 1.0E-6
HEDIN_SHIFT FALSE
NUM_TIME_FREQ_POINTS 10
&END GW
&SOC

73
tests/QS/regtest-scalable-gw/06_G0W0_periodic_H2O_Hedin_shift.inp Normal file
View file

@ -0,0 +1,73 @@
&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 HFX_BASIS
BASIS_SET_FILE_NAME ./REGTEST_BASIS
POTENTIAL_FILE_NAME GTH_POTENTIALS
SORT_BASIS EXP
&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
HEDIN_SHIFT
NUM_TIME_FREQ_POINTS 6
&END GW
&END BANDSTRUCTURE
&END PROPERTIES
&SUBSYS
&CELL
ABC [angstrom] 8.000 8.000 8.000
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC YZ
&END CELL
&COORD
H 0.0 -0.5 -4.5
O 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 O
BASIS_SET ORB DZVP-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

@ -7,4 +7,5 @@
05_G0W0_SOC_TeH_chain_open_shell.inp 106 5e-04 5.178
05_G0W0_SOC_TeH_chain_open_shell.inp 107 5e-04 0.306
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
#EOF