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Several small updates (#1916)
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* Replace cp_gemm + fm_to_dbcsr by cp_dbcsr_plus_fm_fm_t
in qs_tddfpt2_fhxc

* TDDFPT output information of options

Prepare for Input of XC kernel and LR HFX

TDDFPT input bug fix

* TDDFPT stda kernel Ewald default: now depends on CELL periodicity

Ewald default dependent on Cell (xTB/DFTB), adjust regtests

* Add hfxlr and exck kernel flags

* Relax checks for vibrational transformation matrix (detect linear molecules more easily)

* Molecular Dipoles from Voronoi Integration

Update TEST_DIR dependences

* Change Vibrational intensities to KM/Mole units.
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@juerghutter
juerghutter committed Jan 31, 2022
1 parent 2efb191 commit ff874fc
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Showing 31 changed files with 936 additions and 284 deletions.
6 changes: 5 additions & 1 deletion src/cp_control_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -328,6 +328,7 @@ MODULE cp_control_types
INTEGER :: do_ppl_method
INTEGER :: wf_interpolation_method_nr
INTEGER :: wf_extrapolation_order
INTEGER :: periodicity
REAL(KIND=dp) :: cutoff
REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff
TYPE(mulliken_restraint_type), &
Expand Down Expand Up @@ -443,9 +444,12 @@ MODULE cp_control_types
INTEGER :: nprocs
!> type of kernel function/approximation to use
INTEGER :: kernel
!> fro full kernel, do we have HFX/ADMM
!> for full kernel, do we have HFX/ADMM
LOGICAL :: do_hfx
LOGICAL :: do_admm
!> for full kernel, do we have long-range HFX and/or Kxc potential
LOGICAL :: do_hfxlr
LOGICAL :: do_exck
!> options used in sTDA calculation (Kernel)
TYPE(stda_control_type) :: stda_control
!> algorithm to correct orbital energies
Expand Down
32 changes: 27 additions & 5 deletions src/cp_control_utils.F
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Original file line number Diff line number Diff line change
Expand Up @@ -1056,8 +1056,13 @@ SUBROUTINE read_qs_section(qs_control, qs_section)
l_val=qs_control%dftb_control%hb_sr_damp)
CALL section_vals_val_get(dftb_section, "EPS_DISP", &
r_val=qs_control%dftb_control%eps_disp)
CALL section_vals_val_get(dftb_section, "DO_EWALD", &
l_val=qs_control%dftb_control%do_ewald)
CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
IF (explicit) THEN
CALL section_vals_val_get(dftb_section, "DO_EWALD", &
l_val=qs_control%dftb_control%do_ewald)
ELSE
qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
END IF
CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
c_val=qs_control%dftb_control%sk_file_path)
CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
Expand Down Expand Up @@ -1095,8 +1100,13 @@ SUBROUTINE read_qs_section(qs_control, qs_section)
! xTB code
IF (qs_control%xtb) THEN
CALL section_vals_val_get(xtb_section, "DO_EWALD", &
l_val=qs_control%xtb_control%do_ewald)
CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
IF (explicit) THEN
CALL section_vals_val_get(xtb_section, "DO_EWALD", &
l_val=qs_control%xtb_control%do_ewald)
ELSE
qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
END IF
CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
qs_control%xtb_control%sto_ng = ngauss
CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
Expand Down Expand Up @@ -1405,7 +1415,19 @@ SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
t_control%stda_control%hfx_fraction = 0.0_dp
t_control%stda_control%do_exchange = .TRUE.
t_control%stda_control%eps_td_filter = 1.e-10_dp
t_control%stda_control%do_ewald = .FALSE.
! set default for Ewald method (on/off) dependent on periodicity
SELECT CASE (qs_control%periodicity)
CASE (0)
t_control%stda_control%do_ewald = .FALSE.
CASE (1)
t_control%stda_control%do_ewald = .TRUE.
CASE (2)
t_control%stda_control%do_ewald = .TRUE.
CASE (3)
t_control%stda_control%do_ewald = .TRUE.
CASE DEFAULT
CPABORT("Illegal value for periodiciy")
END SELECT
END IF
CALL section_vals_get(stda_section, explicit=explicit)
IF (explicit) THEN
Expand Down
118 changes: 19 additions & 99 deletions src/input_cp2k_dft.F
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Original file line number Diff line number Diff line change
Expand Up @@ -16,14 +16,13 @@ MODULE input_cp2k_dft
basis_sort_zet
USE bibliography, ONLY: &
Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
Blochl1995, Brehm2018, Brehm2020, Brehm2021, Brelaz1979, Dewar1977, Dewar1985, &
Dudarev1997, Dudarev1998, Ehrhardt1985, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, Lippert1999, Lu2004, &
Perdew1981, Repasky2002, Rocha2006, Rycroft2009, Schenter2008, Schiffmann2015, &
Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, Thomas2015, VanVoorhis2015, &
VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
Yin2017
Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
Ehrhardt1985, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, Heinzmann1976, &
Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, Kolafa2004, &
Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, Lippert1999, Lu2004, Perdew1981, &
Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, Shigeta2001, Stewart1982, &
Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, VandeVondele2003, VandeVondele2005a, &
VandeVondele2005b, VandeVondele2006, Weber2008, Yin2017
USE cp_output_handling, ONLY: add_last_numeric,&
cp_print_key_section_create,&
debug_print_level,&
Expand Down Expand Up @@ -92,15 +91,14 @@ MODULE input_cp2k_dft
slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
use_restart_wfn, use_rt_restart, use_scf_wfn, voro_radii_cov, voro_radii_unity, &
voro_radii_user, voro_radii_vdw, wannier_projection, weight_type_mass, weight_type_unit, &
wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, wfi_linear_ps_method_nr, &
wfi_linear_wf_method_nr, wfi_ps_method_nr, wfi_use_guess_method_nr, &
wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, wfi_use_prev_wf_method_nr, &
xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
xas_tp_xfh, xas_tp_xhh, xes_tp_val
use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
weight_type_unit, wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, &
wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
wfi_use_prev_wf_method_nr, xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, &
xas_3p_type, xas_3s_type, xas_4d_type, xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, &
xas_dip_vel, xas_dscf, xas_none, xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, &
xas_tp_fh, xas_tp_flex, xas_tp_hh, xas_tp_xfh, xas_tp_xhh, xes_tp_val
USE input_cp2k_almo, ONLY: create_almo_scf_section
USE input_cp2k_distribution, ONLY: create_distribution_section
USE input_cp2k_ec, ONLY: create_ec_section
Expand All @@ -122,6 +120,7 @@ MODULE input_cp2k_dft
USE input_cp2k_tb, ONLY: create_dftb_control_section,&
create_xtb_control_section
USE input_cp2k_transport, ONLY: create_transport_section
USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
USE input_cp2k_xc, ONLY: create_xc_fun_section,&
create_xc_section
USE input_keyword_types, ONLY: keyword_create,&
Expand Down Expand Up @@ -1311,95 +1310,16 @@ SUBROUTINE create_print_dft_section(section)
CALL section_release(print_key)

! Voronoi Integration via LibVori
CALL cp_print_key_section_create(print_key, __LOCATION__, name="VORONOI", &
description="Controls the Voronoi integration of the total electron density"// &
" for the computation of electromagnetic moments, see [Thomas2015],"// &
" [Brehm2020], and [Brehm2021] (via LibVori,"// &
" see <a href=""https://brehm-research.de/voronoi"" target=""_blank"">"// &
" https://brehm-research.de/voronoi</a> ).", &
print_level=debug_print_level + 1, filename="", &
citations=(/Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Brehm2021/))

CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="Appends frames to already existing .voronoi file.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="SANITY_CHECK", &
description="Performs a sanity check before each Voronoi integration, i.e.,"// &
" checks if every grid point is located in exactly one Voronoi cell.", &
usage="SANITY_CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
description="Specify this keyword to overwrite any existing ""properties.emp"" file if"// &
" it already exists. By default, the data is appended to an existing .emp file.", &
usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="VERBOSE", &
description="Switches on verbose screen output of the Voronoi integration.", &
usage="VERBOSE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_EMP", &
description="Writes the resulting electromagnetic moments to a binary file ""properties.emp""."// &
" The file name cannot be changed.", &
usage="OUTPUT_EMP T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_TEXT", &
description="Writes the resulting electromagnetic moments to text files (*.voronoi)."// &
" The file name is specified via FILENAME.", &
usage="OUTPUT_TEXT T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="REFINEMENT_FACTOR", &
description="Sets the refinement factor for the Voronoi integration.", &
usage="REFINEMENT 2", n_var=1, default_i_val=1, type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="VORONOI_RADII", &
description="Which atomic radii to use for the radical Voronoi tessellation.", &
usage="VORONOI_RADII {UNITY,VDW,COVALENT,USER}", repeats=.FALSE., n_var=1, &
default_i_val=voro_radii_vdw, &
enum_c_vals=s2a("UNITY", "VDW", "COVALENT", "USER"), &
enum_desc=s2a("Use unity radii (non-radical Voronoi tessellation)", "Use VdW atom radii", &
"Use covalent atom radii", "Use user-specified atom radii"), &
enum_i_vals=(/voro_radii_unity, voro_radii_vdw, voro_radii_cov, voro_radii_user/))
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="USER_RADII", &
description="Defines user atom radii for the radical Voronoi tessellation (one per atom).", &
usage="USER_RADII {real} {real} {real}", repeats=.FALSE., &
unit_str="angstrom", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)

CALL create_print_voronoi_section(print_key)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)

! cube files for data generated by the implicit (generalized) Poisson solver
! cube files for data generated by the implicit (generalized) Poisson solver
CALL create_implicit_psolver_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)

! ZMP adding the print section for the v_xc cube
! ZMP adding the print section for the v_xc cube
CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
description="Controls the printing of a cube file with xc "// &
" potential generated by the ZMP method (for the moment). It is "// &
Expand Down

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