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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.
This commit is contained in:
Juerg Hutter 2022-01-31 12:25:48 +01:00 • committed by GitHub
parent 2efb191b2d
commit ff874fcad0
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GPG key ID: 4AEE18F83AFDEB23
31 changed files with 936 additions and 284 deletions
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6
src/cp_control_types.F
View file

@ -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), &
@ -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

32
src/cp_control_utils.F
View file

@ -1056,8 +1056,13 @@ CONTAINS
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", &
@ -1095,8 +1100,13 @@ CONTAINS
! 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)
@ -1405,7 +1415,19 @@ CONTAINS
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

118
src/input_cp2k_dft.F
View file

@ -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,&
@ -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
@ -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,&
@ -1311,95 +1310,16 @@ CONTAINS
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 "// &

95
src/input_cp2k_ec.F
View file

@ -14,11 +14,7 @@
MODULE input_cp2k_ec
USE bibliography, ONLY: Niklasson2003,&
VandeVondele2012,&
brehm2018,&
brehm2020,&
brehm2021,&
rycroft2009,&
thomas2015
brehm2018
USE cp_output_handling, ONLY: cp_print_key_section_create,&
debug_print_level,&
high_print_level
@ -30,9 +26,9 @@ MODULE input_cp2k_ec
ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular, &
ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, ls_scf_sign_ns, &
ls_scf_sign_proot, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, precond_mlp, &
voro_radii_cov, voro_radii_unity, voro_radii_user, voro_radii_vdw
ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, precond_mlp
USE input_cp2k_mm, ONLY: create_dipoles_section
USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
USE input_cp2k_xc, ONLY: create_xc_section
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
@ -43,8 +39,7 @@ MODULE input_cp2k_ec
section_release,&
section_type
USE input_val_types, ONLY: char_t,&
integer_t,&
real_t
integer_t
USE kinds, ONLY: dp
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
@ -595,86 +590,8 @@ CONTAINS
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)
NULLIFY (print_key)
CALL create_print_voronoi_section(print_key)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)

156
src/input_cp2k_voronoi.F Normal file
View file

@ -0,0 +1,156 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2022 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief function that build the dft section of the input
!> \par History
!> 10.2005 moved out of input_cp2k [fawzi]
!> \author fawzi
! **************************************************************************************************
MODULE input_cp2k_voronoi
USE bibliography, ONLY: Brehm2018,&
Brehm2020,&
Brehm2021,&
Rycroft2009,&
Thomas2015
USE cp_output_handling, ONLY: cp_print_key_section_create,&
debug_print_level
USE input_constants, ONLY: voro_radii_cov,&
voro_radii_unity,&
voro_radii_user,&
voro_radii_vdw
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
keyword_type
USE input_section_types, ONLY: section_add_keyword,&
section_type
USE input_val_types, ONLY: integer_t,&
lchar_t,&
real_t
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_voronoi'
PUBLIC :: create_print_voronoi_section
CONTAINS
! **************************************************************************************************
!> \brief Create the print voronoi section
!> \param print_key ...
!> \author Martin Brehm
! **************************************************************************************************
SUBROUTINE create_print_voronoi_section(print_key)
TYPE(section_type), POINTER :: print_key
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(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/))
NULLIFY (keyword)
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 keyword_create(keyword, __LOCATION__, name="MOLECULAR_PROPERTIES", &
description="Calculation of molecular properties from Voronoi integration.", &
usage="MOLECULAR_PROPERTIES 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="MOLPROP_FILE_NAME", &
description="Root of the file name where to print molecular properties."// &
" filename.molprop is used.", &
usage="MOLPROP_FILE_NAME <FILENAME>", &
default_lc_val="__STD_OUT__", type_of_var=lchar_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_print_voronoi_section
END MODULE input_cp2k_voronoi

96
src/input_cp2k_xc.F
View file

@ -837,6 +837,94 @@ CONTAINS
END SUBROUTINE create_xc_potential_section
! **************************************************************************************************
!> \brief creates the structure of the section needed to select an xc kernel
!> \param section the section that will be created
!> \author JGH
! **************************************************************************************************
SUBROUTINE create_xc_kernel_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="XC_KERNEL", &
description="The xc kernel to use (CAREFUL: xc kernel here refers "// &
"to kernels that are not derived from an xc functional, but rather are "// &
"modelled directly. This kernel will be used in a TDDFPT calculation. "// &
"Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.", &
n_keywords=1, n_subsections=1, repeats=.FALSE.)
NULLIFY (subsection, keyword)
CALL section_create(subsection, __LOCATION__, name="UZH2022", &
description="Uses the UZH2022 xc kernel", &
n_keywords=3, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
description="Value of the alpha parameter (default = 1.19).", &
usage="ALPHA 1.19", default_r_val=1.19_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BETA", &
description="Value of the beta parameter (default = 0.01).", &
usage="BETA 0.01", default_r_val=0.01_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
description="Scaling parameter for exchange kernel.", &
usage="SCALE_X 0.2", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALE_C", &
description="Scaling parameter for correlation kernel.", &
usage="SCALE_C 0.2", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xc_kernel_section
! **************************************************************************************************
!> \brief creates the structure of the section needed to select an hfx kernel
!> \param section the section that will be created
!> \author JGH
! **************************************************************************************************
SUBROUTINE create_hfx_kernel_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="HFX_KERNEL", &
description="The hfx kernel to use. Cannot be combined with HF section.", &
n_keywords=1, n_subsections=1, repeats=.FALSE.)
NULLIFY (subsection, keyword)
CALL section_create(subsection, __LOCATION__, name="HFXLR", &
description="Uses the HFXLR (longrange) kernel", &
n_keywords=3, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
description="Value of the alpha parameter (default = 1.19).", &
usage="ALPHA 1.19", default_r_val=1.19_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BETA", &
description="Value of the beta parameter (default = 0.01).", &
usage="BETA 0.01", default_r_val=0.01_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
description="Scaling parameter for HFX kernel.", &
usage="SCALE 0.2", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_hfx_kernel_section
! **************************************************************************************************
!> \brief creates the structure of the section needed for vdW potentials
!> \param section the section that will be created
!> \author jgh
@ -1281,6 +1369,14 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_xc_kernel_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_hfx_kernel_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_vdw_potential_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)

6
src/molden_utils.F
View file

@ -33,6 +33,7 @@ MODULE molden_utils
USE orbital_transformation_matrices, ONLY: orbtramat
USE particle_types, ONLY: particle_type
USE periodic_table, ONLY: get_ptable_info
USE physcon, ONLY: massunit
USE qs_kind_types, ONLY: get_qs_kind,&
get_qs_kind_set,&
qs_kind_type
@ -410,6 +411,7 @@ CONTAINS
CHARACTER(LEN=2) :: element_symbol
INTEGER :: handle, i, iw, j, k, l, z
INTEGER, ALLOCATABLE, DIMENSION(:) :: my_list
REAL(KIND=dp) :: fint
CALL timeset(routineN, handle)
@ -472,9 +474,11 @@ CONTAINS
END IF
END DO
IF (calc_intens) THEN
fint = massunit
! intensity units are a.u./amu
WRITE (iw, '(T2,A)') "[INT]"
DO i = 1, SIZE(intensities)
IF ((.NOT. dump_only_positive) .OR. (freq(i) >= 0._dp)) WRITE (iw, '(3X,F18.6)') intensities(i)
IF ((.NOT. dump_only_positive) .OR. (freq(i) >= 0._dp)) WRITE (iw, '(3X,F18.6)') fint*intensities(i)**2
END DO
END IF
DEALLOCATE (my_list)

14
src/motion/vibrational_analysis.F
View file

@ -70,8 +70,8 @@ MODULE vibrational_analysis
USE particle_methods, ONLY: write_particle_matrix
USE particle_types, ONLY: particle_type
USE physcon, ONLY: &
a_bohr, boltzmann, e_mass, h_bar, hertz, kelvin, kjmol, massunit, n_avogadro, pascal, &
vibfac, wavenumbers
a_bohr, bohr, boltzmann, debye, e_mass, h_bar, hertz, kelvin, kjmol, massunit, n_avogadro, &
pascal, vibfac, wavenumbers
USE replica_methods, ONLY: rep_env_calc_e_f,&
rep_env_create
USE replica_types, ONLY: rep_env_release,&
@ -656,7 +656,9 @@ CONTAINS
CHARACTER(LEN=2) :: element_symbol
INTEGER :: from, iatom, icol, j, jatom, katom, &
natom, to
REAL(KIND=dp) :: fint
fint = 42.255_dp*massunit*debye**2*bohr**2
natom = SIZE(D, 1)
WRITE (UNIT=iw, FMT="(/,T2,'VIB|',T30,'NORMAL MODES - CARTESIAN DISPLACEMENTS')")
WRITE (UNIT=iw, FMT="(T2,'VIB|')")
@ -668,8 +670,8 @@ CONTAINS
WRITE (UNIT=iw, FMT="(T2,'VIB|Frequency (cm^-1)',3(1X,F12.6,8X))") &
(freq(icol), icol=from, to)
IF (ASSOCIATED(intensities)) THEN
WRITE (UNIT=iw, FMT="(T2,'VIB|Intensities ',3(1X,F12.6,8X))") &
(intensities(icol), icol=from, to)
WRITE (UNIT=iw, FMT="(T2,'VIB|IR int (KM/Mole) ',3(1X,F12.6,8X))") &
(fint*intensities(icol)**2, icol=from, to)
END IF
WRITE (UNIT=iw, FMT="(T2,'VIB|Red.Masses (a.u.)',3(1X,F12.6,8X))") &
(m(icol), icol=from, to)
@ -727,7 +729,9 @@ CONTAINS
D(:, i) = mat(:, i)
DO j = i + 1, dof
norm = DOT_PRODUCT(mat(:, i), mat(:, j))
CPASSERT(ABS(norm) < thrs_motion)
IF (ABS(norm) > thrs_motion) THEN
CPWARN("Orthogonality error in transformation matrix")
END IF
END DO
END DO
! Generate the nvib orthogonal vectors

4
src/motion_utils.F
View file

@ -57,7 +57,7 @@ MODULE motion_utils
get_output_format, rot_ana
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'motion_utils'
REAL(KIND=dp), PARAMETER, PUBLIC :: thrs_motion = 1.0E4_dp*EPSILON(0.0_dp)
REAL(KIND=dp), PARAMETER, PUBLIC :: thrs_motion = 5.0E-10_dp
CONTAINS
@ -211,7 +211,7 @@ CONTAINS
lrot = 1
DO i = 1, 3
norm = SQRT(DOT_PRODUCT(Rot(:, i), Rot(:, i)))
IF (norm <= thrs_motion) THEN
IF (norm <= SQRT(thrs_motion)) THEN
lrot(i) = 0
CYCLE
END IF

3
src/qs_environment.F
View file

@ -640,6 +640,9 @@ CONTAINS
"PRINT%PROGRAM_BANNER")
END IF
! set periodicity flag
dft_control%qs_control%periodicity = SUM(cell%perd)
! *** Read the input section with the Quickstep control parameters ***
CALL read_qs_section(dft_control%qs_control, qs_section)
CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)

39
src/qs_tddfpt2_fhxc.F
View file

@ -9,6 +9,7 @@ MODULE qs_tddfpt2_fhxc
USE cp_control_types, ONLY: stda_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
cp_dbcsr_plus_fm_fm_t,&
cp_dbcsr_sm_fm_multiply
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_get_info,&
@ -142,18 +143,15 @@ CONTAINS
IF (ALLOCATED(work_matrices%evects_sub)) THEN
IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix)) THEN
DO ispin = 1, nspins
! Can this be done using cp_dbcsr_plus_fm_fm_t ?
CALL cp_gemm('N', 'T', nao, nao, nactive(ispin), &
0.5_dp, sub_env%mos_occ(ispin)%matrix, &
work_matrices%evects_sub(ispin, ivect)%matrix, &
0.0_dp, work_matrices%rho_ao_orb_fm_sub)
CALL cp_gemm('N', 'T', nao, nao, nactive(ispin), &
0.5_dp, work_matrices%evects_sub(ispin, ivect)%matrix, &
sub_env%mos_occ(ispin)%matrix, &
1.0_dp, work_matrices%rho_ao_orb_fm_sub)
CALL copy_fm_to_dbcsr(work_matrices%rho_ao_orb_fm_sub, &
rho_ia_ao(ispin)%matrix, keep_sparsity=.TRUE.)
CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
matrix_v=sub_env%mos_occ(ispin)%matrix, &
matrix_g=work_matrices%evects_sub(ispin, ivect)%matrix, &
ncol=nactive(ispin), alpha=0.5_dp)
CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
matrix_v=work_matrices%evects_sub(ispin, ivect)%matrix, &
matrix_g=sub_env%mos_occ(ispin)%matrix, &
ncol=nactive(ispin), alpha=0.5_dp)
END DO
ELSE
! skip trial vectors which are assigned to different parallel groups
@ -161,14 +159,15 @@ CONTAINS
END IF
ELSE
DO ispin = 1, nspins
! Can this be done using cp_dbcsr_plus_fm_fm_t ?
CALL cp_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, sub_env%mos_occ(ispin)%matrix, &
evects(ispin, ivect)%matrix, 0.0_dp, work_matrices%rho_ao_orb_fm_sub)
CALL cp_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect)%matrix, &
sub_env%mos_occ(ispin)%matrix, 1.0_dp, work_matrices%rho_ao_orb_fm_sub)
CALL copy_fm_to_dbcsr(work_matrices%rho_ao_orb_fm_sub, &
rho_ia_ao(ispin)%matrix, keep_sparsity=.TRUE.)
CALL dbcsr_set(rho_ia_ao(ispin)%matrix, 0.0_dp)
CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
matrix_v=sub_env%mos_occ(ispin)%matrix, &
matrix_g=evects(ispin, ivect)%matrix, &
ncol=nactive(ispin), alpha=0.5_dp)
CALL cp_dbcsr_plus_fm_fm_t(rho_ia_ao(ispin)%matrix, &
matrix_v=evects(ispin, ivect)%matrix, &
matrix_g=sub_env%mos_occ(ispin)%matrix, &
ncol=nactive(ispin), alpha=0.5_dp)
END DO
END IF

220
src/qs_tddfpt2_methods.F
View file

@ -99,6 +99,7 @@ MODULE qs_tddfpt2_methods
tddfpt_oecorr,&
tddfpt_release_ground_state_mos
USE string_utilities, ONLY: integer_to_string
USE xc_write_output, ONLY: xc_write
#include "./base/base_uses.f90"
IMPLICIT NONE
@ -139,7 +140,8 @@ CONTAINS
iter, log_unit, mult, nao, niters, &
nspins, nstates, nstates_read
INTEGER, DIMENSION(maxspins) :: nactive
LOGICAL :: do_admm, do_hfx, is_restarted
LOGICAL :: do_admm, do_exck, do_hfx, do_hfxlr, &
is_restarted
REAL(kind=dp) :: conv
REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals
TYPE(admm_type), POINTER :: admm_env
@ -173,13 +175,16 @@ CONTAINS
! input section print/xc
NULLIFY (tddfpt_section)
tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
CALL tddfpt_input(qs_env, do_hfx, do_admm, xc_section, tddfpt_print_section, lri_section)
CALL tddfpt_input(qs_env, do_hfx, do_admm, do_exck, do_hfxlr, &
xc_section, tddfpt_print_section, lri_section)
CALL get_qs_env(qs_env, blacs_env=blacs_env, cell=cell, dft_control=dft_control, &
matrix_ks=matrix_ks, matrix_s=matrix_s, mos=mos, scf_env=scf_env)
tddfpt_control => dft_control%tddfpt2_control
tddfpt_control%do_hfx = do_hfx
tddfpt_control%do_admm = do_admm
tddfpt_control%do_hfxlr = do_hfxlr
tddfpt_control%do_exck = do_exck
CALL cite_reference(Iannuzzi2005)
IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
@ -189,6 +194,7 @@ CONTAINS
log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, "PROGRAM_BANNER", extension=".tddfptLog")
CALL tddfpt_header(log_unit)
CALL kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
CALL cp_print_key_finished_output(log_unit, logger, tddfpt_print_section, "PROGRAM_BANNER")
! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
@ -613,21 +619,26 @@ CONTAINS
!> \param qs_env Quickstep environment
!> \param do_hfx ...
!> \param do_admm ...
!> \param do_exck ...
!> \param do_hfxlr ...
!> \param xc_section ...
!> \param tddfpt_print_section ...
!> \param lri_section ...
! **************************************************************************************************
SUBROUTINE tddfpt_input(qs_env, do_hfx, do_admm, xc_section, tddfpt_print_section, lri_section)
SUBROUTINE tddfpt_input(qs_env, do_hfx, do_admm, do_exck, do_hfxlr, &
xc_section, tddfpt_print_section, lri_section)
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL, INTENT(INOUT) :: do_hfx, do_admm
LOGICAL, INTENT(INOUT) :: do_hfx, do_admm, do_exck, do_hfxlr
TYPE(section_vals_type), POINTER :: xc_section, tddfpt_print_section, &
lri_section
CHARACTER(len=20) :: nstates_str
LOGICAL :: explicit_xc
LOGICAL :: exar, exf, exgcp, exhf, exhfxk, exk, &
explicit_root, expot, exvdw, exwfn
REAL(kind=dp) :: C_hf
TYPE(dft_control_type), POINTER :: dft_control
TYPE(section_vals_type), POINTER :: hfx_section, input, tddfpt_section
TYPE(section_vals_type), POINTER :: hfx_section, input, tddfpt_section, &
xc_root, xc_sub
TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
NULLIFY (dft_control, input)
@ -649,34 +660,115 @@ CONTAINS
tddfpt_print_section => section_vals_get_subs_vals(tddfpt_section, "PRINT")
IF ((tddfpt_control%kernel == tddfpt_kernel_full) .OR. (tddfpt_control%kernel == tddfpt_kernel_flex)) THEN
NULLIFY (xc_root)
xc_root => section_vals_get_subs_vals(tddfpt_section, "XC")
CALL section_vals_get(xc_root, explicit=explicit_root)
NULLIFY (xc_section)
xc_section => section_vals_get_subs_vals(tddfpt_section, "XC%XC_FUNCTIONAL")
CALL section_vals_get(xc_section, explicit=explicit_xc)
IF (explicit_xc) THEN
xc_section => section_vals_get_subs_vals(tddfpt_section, "XC")
ELSE
xc_section => section_vals_get_subs_vals(input, "DFT%XC")
END IF
hfx_section => section_vals_get_subs_vals(xc_section, "HF")
CALL section_vals_get(hfx_section, explicit=do_hfx)
IF (do_hfx) THEN
CALL section_vals_val_get(hfx_section, "FRACTION", r_val=C_hf)
do_hfx = (C_hf /= 0.0_dp)
END IF
do_admm = do_hfx .AND. dft_control%do_admm
IF (do_admm) THEN
IF (explicit_xc) THEN
IF (explicit_root) THEN
! No ADIABATIC_RESCALING option possible
NULLIFY (xc_sub)
xc_sub => section_vals_get_subs_vals(xc_root, "ADIABATIC_RESCALING")
CALL section_vals_get(xc_sub, explicit=exar)
IF (exar) THEN
CALL cp_warn(__LOCATION__, "TDDFPT Kernel with ADIABATIC_RESCALING not possible.")
CPABORT("TDDFPT Input")
END IF
! No GCP_POTENTIAL option possible
NULLIFY (xc_sub)
xc_sub => section_vals_get_subs_vals(xc_root, "GCP_POTENTIAL")
CALL section_vals_get(xc_sub, explicit=exgcp)
IF (exgcp) THEN
CALL cp_warn(__LOCATION__, "TDDFPT Kernel with GCP_POTENTIAL not possible.")
CPABORT("TDDFPT Input")
END IF
! No VDW_POTENTIAL option possible
NULLIFY (xc_sub)
xc_sub => section_vals_get_subs_vals(xc_root, "VDW_POTENTIAL")
CALL section_vals_get(xc_sub, explicit=exvdw)
IF (exvdw) THEN
CALL cp_warn(__LOCATION__, "TDDFPT Kernel with VDW_POTENTIAL not possible.")
CPABORT("TDDFPT Input")
END IF
! No WF_CORRELATION option possible
NULLIFY (xc_sub)
xc_sub => section_vals_get_subs_vals(xc_root, "WF_CORRELATION")
CALL section_vals_get(xc_sub, explicit=exwfn)
IF (exwfn) THEN
CALL cp_warn(__LOCATION__, "TDDFPT Kernel with WF_CORRELATION not possible.")
CPABORT("TDDFPT Input")
END IF
! No XC_POTENTIAL option possible
NULLIFY (xc_sub)
xc_sub => section_vals_get_subs_vals(xc_root, "XC_POTENTIAL")
CALL section_vals_get(xc_sub, explicit=expot)
IF (expot) THEN
CALL cp_warn(__LOCATION__, "TDDFPT Kernel with XC_POTENTIAL not possible.")
CPABORT("TDDFPT Input")
END IF
!
NULLIFY (xc_sub)
xc_sub => section_vals_get_subs_vals(xc_root, "XC_FUNCTIONAL")
CALL section_vals_get(xc_sub, explicit=exf)
NULLIFY (xc_sub)
xc_sub => section_vals_get_subs_vals(xc_root, "XC_KERNEL")
CALL section_vals_get(xc_sub, explicit=exk)
IF ((exf .AND. exk) .OR. .NOT. (exf .OR. exk)) THEN
CALL cp_warn(__LOCATION__, "TDDFPT Kernel needs XC_FUNCTIONAL or XC_KERNEL section.")
CPABORT("TDDFPT Input")
END IF
NULLIFY (xc_sub)
xc_sub => section_vals_get_subs_vals(xc_root, "HF")
CALL section_vals_get(xc_sub, explicit=exhf)
NULLIFY (xc_sub)
xc_sub => section_vals_get_subs_vals(xc_root, "HFX_KERNEL")
CALL section_vals_get(xc_sub, explicit=exhfxk)
IF (exhf .AND. exhfxk) THEN
CALL cp_warn(__LOCATION__, "TDDFPT Kernel: HF and HFX_KERNEL are exclusive.")
CPABORT("TDDFPT Input")
END IF
!
xc_section => xc_root
hfx_section => section_vals_get_subs_vals(xc_section, "HF")
CALL section_vals_get(hfx_section, explicit=do_hfx)
IF (do_hfx) THEN
CALL section_vals_val_get(hfx_section, "FRACTION", r_val=C_hf)
do_hfx = (C_hf /= 0.0_dp)
END IF
do_admm = do_hfx .AND. dft_control%do_admm
IF (do_admm) THEN
! 'admm_env%xc_section_primary' and 'admm_env%xc_section_aux' need to be redefined
CALL cp_abort(__LOCATION__, &
"ADMM is not implemented for a TDDFT kernel XC-functional which is different from "// &
"the one used for the ground-state calculation. A ground-state 'admm_env' cannot be reused.")
END IF
! SET HFX_KERNEL and/or XC_KERNEL
IF (exhfxk) THEN
do_exck = .TRUE.
ELSE
do_exck = .FALSE.
END IF
IF (exk) THEN
do_hfxlr = .TRUE.
ELSE
do_hfxlr = .FALSE.
END IF
ELSE
xc_section => section_vals_get_subs_vals(input, "DFT%XC")
hfx_section => section_vals_get_subs_vals(xc_section, "HF")
CALL section_vals_get(hfx_section, explicit=do_hfx)
IF (do_hfx) THEN
CALL section_vals_val_get(hfx_section, "FRACTION", r_val=C_hf)
do_hfx = (C_hf /= 0.0_dp)
END IF
do_admm = do_hfx .AND. dft_control%do_admm
do_exck = .FALSE.
do_hfxlr = .FALSE.
END IF
ELSE
do_hfx = .FALSE.
do_admm = .FALSE.
do_exck = .FALSE.
do_hfxlr = .FALSE.
END IF
! reset rks_triplets if UKS is in use
@ -692,4 +784,84 @@ CONTAINS
END SUBROUTINE tddfpt_input
! **************************************************************************************************
!> \brief ...
!> \param log_unit ...
!> \param dft_control ...
!> \param tddfpt_control ...
!> \param xc_section ...
! **************************************************************************************************
SUBROUTINE kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
INTEGER, INTENT(IN) :: log_unit
TYPE(dft_control_type), POINTER :: dft_control
TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
TYPE(section_vals_type), POINTER :: xc_section
CHARACTER(LEN=4) :: ktype
LOGICAL :: lsd
lsd = (dft_control%nspins > 1)
IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
ktype = "FULL"
IF (log_unit > 0) THEN
WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", TRIM(ktype)
CALL xc_write(log_unit, xc_section, lsd)
IF (tddfpt_control%do_hfx) THEN
IF (tddfpt_control%do_admm) THEN
WRITE (log_unit, "(T2,A,T62,A19)") "KERNEL|", "ADMM exact exchange"
IF (tddfpt_control%admm_symm) THEN
WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "symmetric ADMM kernel"
END IF
ELSE
WRITE (log_unit, "(T2,A,T67,A14)") "KERNEL|", "exact exchange"
END IF
END IF
IF (tddfpt_control%do_lrigpw) THEN
WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "LRI approximation of transition density"
END IF
END IF
ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
ktype = "sTDA"
IF (log_unit > 0) THEN
WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", TRIM(ktype)
IF (tddfpt_control%stda_control%do_ewald) THEN
WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses Ewald summation"
ELSE
WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Coulomb term uses direct summation (MIC)"
END IF
IF (tddfpt_control%stda_control%do_exchange) THEN
WRITE (log_unit, "(T2,A,T78,A3)") "KERNEL| Exact exchange term", "YES"
WRITE (log_unit, "(T2,A,T71,F10.3)") "KERNEL| Short range HFX fraction:", &
tddfpt_control%stda_control%hfx_fraction
ELSE
WRITE (log_unit, "(T2,A,T79,A2)") "KERNEL| Exact exchange term", "NO"
END IF
WRITE (log_unit, "(T2,A,T66,E15.3)") "KERNEL| Transition density filter", &
tddfpt_control%stda_control%eps_td_filter
END IF
ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
ktype = "NONE"
IF (log_unit > 0) THEN
WRITE (log_unit, "(T2,A,T77,A4)") "KERNEL|", TRIM(ktype)
END IF
ELSE
!CPABORT("Unknown kernel")
END IF
!
IF (log_unit > 0) THEN
IF (tddfpt_control%rks_triplets) THEN
WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Triplet"
ELSE IF (lsd) THEN
WRITE (log_unit, "(T2,A,T69,A12)") "KERNEL| Spin symmetry of excitations", "Unrestricted"
ELSE
WRITE (log_unit, "(T2,A,T74,A7)") "KERNEL| Spin symmetry of excitations", "Singlet"
END IF
WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of states calculated", tddfpt_control%nstates
WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Number of Davidson iterations", tddfpt_control%niters
WRITE (log_unit, "(T2,A,T66,E15.3)") "TDDFPT| Davidson iteration convergence", tddfpt_control%conv
WRITE (log_unit, "(T2,A,T73,I8)") "TDDFPT| Max. number of Krylov space vectors", tddfpt_control%nkvs
END IF
END SUBROUTINE kernel_info
END MODULE qs_tddfpt2_methods

121
src/voronoi_interface.F
View file

@ -20,16 +20,21 @@ MODULE voronoi_interface
USE bibliography, ONLY: Rycroft2009, Thomas2015, Brehm2018, Brehm2020, &
Brehm2021, cite_reference
USE kinds, ONLY: dp, default_path_length
USE cell_types, ONLY: cell_type
USE cell_types, ONLY: cell_type, pbc
USE pw_types, ONLY: pw_p_type, pw_type
USE physcon, ONLY: bohr, debye
USE qs_environment_types, ONLY: get_qs_env, &
qs_environment_type
USE molecule_kind_types, ONLY: molecule_kind_type, &
write_molecule_kind_set
USE molecule_types, ONLY: molecule_type
USE qs_rho_types, ONLY: qs_rho_get, &
qs_rho_type
USE atomic_kind_types, ONLY: atomic_kind_type, &
get_atomic_kind
USE particle_list_types, ONLY: particle_list_type
USE particle_types, ONLY: particle_type
USE cp_files, ONLY: file_exists, close_file, open_file
USE qs_kind_types, ONLY: get_qs_kind, &
qs_kind_type
USE cp_para_types, ONLY: cp_para_env_type
@ -302,7 +307,7 @@ CONTAINS
bqb_history
LOGICAL :: outemp, bqb_skip_first, voro_skip_first, &
bqb_store_step, bqb_check, voro_sanity, &
bqb_overwrite, vori_overwrite
bqb_overwrite, vori_overwrite, ionode, molprop
REAL(KIND=dp) :: zeff
TYPE(qs_rho_type), POINTER :: rho
TYPE(cp_logger_type), POINTER :: logger
@ -331,7 +336,7 @@ CONTAINS
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: voro_wrapped_pos
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: voro_charge_center
REAL(KIND=dp), DIMENSION(:), POINTER :: user_radii
CHARACTER(len=default_path_length) :: bqb_file_name
CHARACTER(len=default_path_length) :: bqb_file_name, mp_file_name
CHARACTER(len=128) :: bqb_parm_string
#if defined(__HAS_IEEE_EXCEPTIONS)
LOGICAL, DIMENSION(5) :: halt
@ -347,6 +352,7 @@ CONTAINS
nkind=nkind, natom=natom, subsys=subsys, dft_control=dft_control, &
cell=cell)
ionode = para_env%ionode
my_rank = para_env%mepos
num_pe = para_env%num_pe
gid = para_env%group
@ -373,6 +379,9 @@ CONTAINS
CALL cite_reference(Brehm2018)
CALL cite_reference(Brehm2020)
CALL cite_reference(Brehm2021)
!
CALL section_vals_val_get(input_voro, "MOLECULAR_PROPERTIES", l_val=molprop)
CALL section_vals_val_get(input_voro, "MOLPROP_FILE_NAME", c_val=mp_file_name)
END IF
IF (do_bqb /= 0) THEN
@ -410,7 +419,7 @@ CONTAINS
CALL ieee_set_halting_mode(IEEE_ALL, .FALSE.)
#endif
IF (my_rank == 0) THEN
IF (ionode) THEN
IF (iounit > 0) THEN
WRITE (iounit, *) ""
@ -567,7 +576,7 @@ CONTAINS
DEALLOCATE (buf)
IF (my_rank == 0) THEN
IF (ionode) THEN
IF (do_voro /= 0) THEN
@ -672,6 +681,12 @@ CONTAINS
END DO
END IF
IF (molprop) THEN
CALL molecular_properties(subsys, cell, sim_step, sim_time, iounit, &
particles_r, particles_c, &
voro_charge, voro_charge_center, mp_file_name)
END IF
DEALLOCATE (voro_radii)
DEALLOCATE (voro_charge)
DEALLOCATE (voro_volume)
@ -709,7 +724,7 @@ CONTAINS
END IF
IF (my_rank == 0) THEN
IF (ionode) THEN
DEALLOCATE (particles_z)
DEALLOCATE (particles_c)
DEALLOCATE (particles_r)
@ -749,6 +764,98 @@ CONTAINS
ret = libvori_finalize()
#endif
END SUBROUTINE
! **************************************************************************************************
!> \brief ...
!> \param subsys ...
!> \param cell ...
!> \param sim_step ...
!> \param sim_time ...
!> \param iounit ...
!> \param particles_r ...
!> \param particles_c ...
!> \param voro_charge ...
!> \param voro_charge_center ...
!> \param mp_file_name ...
! **************************************************************************************************
SUBROUTINE molecular_properties(subsys, cell, sim_step, sim_time, iounit, &
particles_r, particles_c, voro_charge, &
voro_charge_center, mp_file_name)
TYPE(qs_subsys_type), POINTER :: subsys
TYPE(cell_type), POINTER :: cell
INTEGER, INTENT(IN) :: sim_step
REAL(KIND=dp), INTENT(IN) :: sim_time
INTEGER, INTENT(IN) :: iounit
REAL(KIND=dp), DIMENSION(:, :) :: particles_r
REAL(KIND=dp), DIMENSION(:) :: particles_c, voro_charge
REAL(KIND=dp), DIMENSION(:, :) :: voro_charge_center
CHARACTER(len=default_path_length) :: mp_file_name
CHARACTER(len=3) :: fstatus
CHARACTER(len=default_path_length) :: fname
INTEGER :: ia, imol, mk, mpunit, na, na1, na2, &
nmolecule
REAL(KIND=dp) :: cm, ddip
REAL(KIND=dp), DIMENSION(3) :: dipm, posa, posc, ref
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
IF (iounit > 0) THEN
WRITE (iounit, *) "VORONOI| Start Calculation of Molecular Properties from Voronoi Integration"
END IF
CALL qs_subsys_get(subsys, molecule_set=molecule_set)
IF (INDEX(mp_file_name, "__STD_OUT__") /= 0) THEN
mpunit = iounit
ELSE
fname = ADJUSTL(mp_file_name)
IF (fname(1:2) /= "./") THEN
fname = TRIM(fname)//".molprop"
END IF
IF (file_exists(fname)) THEN
fstatus = "old"
ELSE
fstatus = "new"
END IF
CALL open_file(file_name=fname, file_status=fstatus, file_action="write", &
file_position="append", unit_number=mpunit)
END IF
nmolecule = SIZE(molecule_set)
WRITE (mpunit, FMT="(T2,I0)") nmolecule
WRITE (mpunit, FMT="(A,I8,A,F12.4,A)") " # Step ", sim_step, ", Time ", &
sim_time*femtoseconds, " fs"
WRITE (mpunit, FMT="(A,T25,A)") " # Mol Type Charge", &
" Dipole[Debye] Total Dipole[Debye]"
DO imol = 1, nmolecule
molecule_kind => molecule_set(imol)%molecule_kind
mk = molecule_kind%kind_number
na1 = molecule_set(imol)%first_atom
na2 = molecule_set(imol)%last_atom
na = na2 - na1 + 1
ref(1:3) = 0.0_dp
DO ia = na1, na2
ref(1:3) = ref(1:3) + particles_r(1:3, ia)
END DO
ref(1:3) = ref(1:3)/REAL(na, KIND=dp)
dipm = 0.0_dp
DO ia = na1, na2
posa(1:3) = particles_r(1:3, ia) - ref(1:3)
posa(1:3) = pbc(posa, cell)
posc(1:3) = posa(1:3) + bohr*voro_charge_center(ia, 1:3)/100.0_dp
posc(1:3) = pbc(posc, cell)
cm = -particles_c(ia) + voro_charge(ia)
dipm(1:3) = dipm(1:3) + posa(1:3)*particles_c(ia) + posc(1:3)*cm
END DO
dipm(1:3) = dipm(1:3)*debye
ddip = SQRT(SUM(dipm**2))
cm = SUM(voro_charge(na1:na2))
WRITE (mpunit, FMT="(I8,I6,F12.4,T25,3F12.4,8X,F12.4)") imol, mk, cm, dipm(1:3), ddip
END DO
IF (mpunit /= iounit) THEN
CALL close_file(mpunit)
END IF
END SUBROUTINE molecular_properties
END MODULE voronoi_interface

35
src/xc_write_output.F
View file

@ -12,8 +12,7 @@ MODULE xc_write_output
USE input_constants, ONLY: xc_none
USE input_cp2k_check, ONLY: xc_functionals_expand
USE input_section_types, ONLY: section_get_keyword_index,&
section_vals_duplicate,&
USE input_section_types, ONLY: section_vals_duplicate,&
section_vals_get,&
section_vals_get_subs_vals,&
section_vals_get_subs_vals2,&
@ -39,12 +38,12 @@ CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param output_unit ...
!> \param iounit ...
!> \param xc_section ...
!> \param lsd ...
! **************************************************************************************************
SUBROUTINE xc_write(output_unit, xc_section, lsd)
INTEGER, INTENT(IN) :: output_unit
SUBROUTINE xc_write(iounit, xc_section, lsd)
INTEGER, INTENT(IN) :: iounit
TYPE(section_vals_type), POINTER :: xc_section
LOGICAL, INTENT(IN) :: lsd
@ -54,7 +53,7 @@ CONTAINS
INTEGER :: i_rep, ifun, il, myfun, n_rep
TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun, xc_fun_section
IF (output_unit > 0) THEN
IF (iounit > 0) THEN
xc_fun_section => section_vals_get_subs_vals(xc_section, &
"XC_FUNCTIONAL")
@ -62,12 +61,12 @@ CONTAINS
IF (myfun /= xc_none) THEN
!check if FUNCTIONAL_ROUTINE keyword present
IF (section_get_keyword_index(xc_section%section, "FUNCTIONAL_ROUTINE") .NE. -2) THEN
CALL section_vals_val_get(xc_section, "FUNCTIONAL_ROUTINE", &
c_val=tmpStr)
WRITE (output_unit, fmt="(' FUNCTIONAL| ROUTINE=',a)") &
TRIM(tmpStr)
END IF
!IF (section_get_keyword_index(xc_section%section, "FUNCTIONAL_ROUTINE") .NE. -2) THEN
! CALL section_vals_val_get(xc_section, "FUNCTIONAL_ROUTINE", &
! c_val=tmpStr)
! WRITE (iounit, fmt="(' FUNCTIONAL| ROUTINE=',a)") &
! TRIM(tmpStr)
!END IF
CALL xc_functionals_expand(xc_fun_section, xc_section)
ifun = 0
@ -82,10 +81,10 @@ CONTAINS
ALLOCATE (CHARACTER(LEN=20*default_string_length) :: reference)
END IF
CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform)
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") &
WRITE (iounit, fmt="(' FUNCTIONAL| ',a,':')") &
TRIM(xc_fun%section%name)
DO il = 1, LEN_TRIM(reference), 67
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
WRITE (iounit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
DEALLOCATE (reference)
ELSE
@ -100,18 +99,18 @@ CONTAINS
CALL xc_functional_get_info(libxc_fun, lsd=lsd, reference=reference, shortform=shortform, print_warn=.TRUE.)
CALL section_vals_release(libxc_fun)
CALL libxc_version_info(tmpStr)
WRITE (output_unit, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), &
WRITE (iounit, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), &
' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))'
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform)
WRITE (iounit, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform)
DO il = 1, LEN_TRIM(reference), 67
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
WRITE (iounit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
DEALLOCATE (reference)
END DO
END IF
END DO
ELSE
WRITE (output_unit, fmt="(' FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED.')")
WRITE (iounit, fmt="(' FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED.')")
END IF
END IF

69
tests/QS/regtest-ec/HF2_ec_voronoi.inp Normal file
View file

@ -0,0 +1,69 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
&END MGRID
&QS
EPS_DEFAULT 1.E-14
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&XC
&XC_FUNCTIONAL
&PBE
&END
&END
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&VORONOI
SANITY_CHECK T
VERBOSE T
REFINEMENT_FACTOR 1
MOLECULAR_PROPERTIES
&END
&END
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL
&PADE
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
H 0.000000 0.000000 0.000000 HF
F 0.000000 0.000000 1.050000 HF
H 0.000000 3.000000 1.050000 HF
F 0.000000 3.000000 0.000000 HF
&END COORD
&KIND H
BASIS_SET ORB DZVP-GTH-BLYP
POTENTIAL GTH-PADE-q1
&END KIND
&KIND F
BASIS_SET ORB DZVP-GTH-BLYP
POTENTIAL GTH-PADE-q7
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT HF
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL LOW
&END GLOBAL

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

@ -15,6 +15,8 @@ H2_H2O_ecprim.inp 11 1e-10
HF_ec_dipole.inp 11 1e-08 -24.8917060368
# ENERGY : LS + KG embed + Harris (Diag) dipole
HF_ec_voronoi.inp 11 1e-08 -24.8917060368
# ENERGY : LS + KG embed + Harris (Diag) molecular dipole
HF2_ec_voronoi.inp 11 1e-08 -49.7897161711
# ENERGY : LS + KG embed + Harris (Diag) efield
HF_ec_field.inp 11 1e-08 -24.8908706031
# ENERGY: Test Harris functional solvers

2
tests/QS/regtest-gpw-1/TEST_FILES
View file

@ -72,4 +72,6 @@ hf.inp 1 1.0E-10
He_PBE.inp 1 1.0E-13 -1.14398524502663
#
h2q.inp 1 1.0E-10 -0.76162210587786
# Mol Dipole Voronoi
moldip_voronoi.inp 1 1.0E-10 -41.88176215391840
#EOF

65
tests/QS/regtest-gpw-1/moldip_voronoi.inp Normal file
View file

@ -0,0 +1,65 @@
&GLOBAL
PROJECT moldip
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 150
&END MGRID
&QS
EPS_DEFAULT 1.0E-8
&END QS
&SCF
EPS_SCF 1.0E-5
MAX_SCF 20
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS
MAX_MOMENT 1
PERIODIC F
REFERENCE USER_DEFINED
REF_POINT [angstrom] 2. 0. 0.
&END MOMENTS
&VORONOI
MOLECULAR_PROPERTIES
&END
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 10.58 10.58 10.58
&END CELL
&COORD
O 0.000000 0.000000 0.119040 H2O
H 0.000000 0.768000 -0.476160 H2O
H 0.000000 -0.768000 -0.476160 H2O
H 4.000000 0.000000 0.000000 HF
F 5.050000 0.000000 0.000000 HF
&END COORD
&KIND H
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&KIND F
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q7
&END KIND
&END SUBSYS
&END FORCE_EVAL

99
tests/QS/regtest-mp2-grad/HF_dipole.inp Normal file
View file

@ -0,0 +1,99 @@
&GLOBAL
PROJECT DIPOLE_HF_gpw
PRINT_LEVEL LOW
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 150
REL_CUTOFF 30
&END MGRID
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&VORONOI
SANITY_CHECK T
VERBOSE T
REFINEMENT_FACTOR 1
MOLECULAR_PROPERTIES
&END
&END
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 100
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
FRACTION 1.0000000
&SCREENING
SCREEN_ON_INITIAL_P .FALSE.
EPS_SCHWARZ 1.0E-6
EPS_SCHWARZ_FORCES 1.0E-6
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 1.5
T_C_G_DATA t_c_g.dat
&END
&END HF
&WF_CORRELATION
&RI_MP2
BLOCK_SIZE 1
EPS_CANONICAL 0.0001
FREE_HFX_BUFFER .TRUE.
&CPHF
EPS_CONV 1.0E-4
MAX_ITER 10
&END
&END
&INTEGRALS
&WFC_GPW
CUTOFF 50
REL_CUTOFF 20
EPS_FILTER 1.0E-12
EPS_GRID 1.0E-8
&END WFC_GPW
&END INTEGRALS
MEMORY 1.00
NUMBER_PROC 1
&END
&END XC
&END DFT
&PRINT
&FORCES
&END
&END
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
&END CELL
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND F
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q7
&END KIND
&COORD
F 0.000000 0.000000 0.000000 HF
H 0.000000 0.000000 1.050000 HF
&END
&TOPOLOGY
&CENTER_COORDINATES
&END
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

1
tests/QS/regtest-mp2-grad/TEST_FILES
View file

@ -1,5 +1,6 @@
H2O_grad_mme.inp 11 6e-09 -16.766973026874989
H2O_grad_gpw.inp 11 7e-08 -16.990048927268898
HF_dipole.inp 11 7e-08 -24.660454660161022
H2_H2_no_freeHFX.inp 11 2e-13 -2.307710999246907
O2_dyn.inp 11 2e-11 -31.519148246527102
O2_dyn_mme.inp 72 1e-8 0.50585576

4
tests/QS/regtest-polar/TEST_FILES
View file

@ -7,7 +7,7 @@ h2o_LRraman.inp 60 1e-04
h2o_LRraman_loc.inp 60 1e-04 0.009153812508
h2o_LRraman_noort.inp 60 2e-05 0.023303680948
H2O_md_polar.inp 60 6e-04 0.614320139535
xTB_LRraman.inp 60 2e-05 0.804852847403
xTB_LRraman_loc.inp 60 2e-05 0.804852847403
xTB_LRraman.inp 60 2e-05 0.807352993847
xTB_LRraman_loc.inp 60 2e-05 0.807352993847
h2o_LRraman_LRI.inp 60 4e-04 0.004262309795
#EOF

1
tests/QS/regtest-polar/xTB_LRraman.inp
View file

@ -26,6 +26,7 @@
&SUBSYS
&CELL
ABC [bohr] 10. 10. 10.
PERIODIC NONE
&END CELL
&COORD
UNIT bohr

1
tests/QS/regtest-polar/xTB_LRraman_loc.inp
View file

@ -27,6 +27,7 @@
&SUBSYS
&CELL
ABC [bohr] 10. 10. 10.
PERIODIC NONE
&END CELL
&COORD
UNIT bohr

6
tests/QS/regtest-tddfpt-stda/TEST_FILES
View file

@ -3,8 +3,8 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
CH2O_tddfpt_stda-s-1.inp 37 1.0E-05 0.349917E+00
CH2Oplus_tddfpt_stda-lsd.inp 37 1.0E-05 0.212156E+00
CH2O_tddfpt_stda-s-1.inp 37 1.0E-05 0.349892E+00
CH2Oplus_tddfpt_stda-lsd.inp 37 1.0E-05 0.212147E+00
CH2O_tddfpt_stda-pbe-s.inp 37 1.0E-05 0.125452E+00
CH2O_tddfpt_stda-pbe-s_doexchange.inp 37 1.0E-05 0.155105E+00
CH2O_tddfpt_stda-xtb-s.inp 37 1.0E-05 0.150482E+00
@ -14,7 +14,7 @@ H2Oplus_tddfpt_stda-pbe-lsd.inp 37 1.0E-05
H2O_tddfpt_stda-pbe-t.inp 37 1.0E-05 0.595565E+00
H2O_tddfpt_stda-pbe0-s.inp 37 1.0E-05 0.637391E+00
H2O_tddfpt_stda-pbe0-t.inp 37 1.0E-05 0.633489E+00
H2O_tddfpt_stda-s-1.inp 37 1.0E-05 0.173064E+00
H2O_tddfpt_stda-s-1.inp 37 1.0E-05 0.173021E+00
NO_tddfpt_stda-s-1.inp 37 1.0E-05 0.375613E+00
water_xTB.inp 37 2.0E-05 0.185374E+00
water_xTBi_NTO.inp 37 2.0E-05 0.185374E+00

7
tests/TEST_DIRS
View file

@ -76,7 +76,7 @@ QS/regtest-p-efield
QS/regtest-mp2-stress libint
QS/regtest-ri-rpa libint
QS/regtest-kg libxc
QS/regtest-ec libint
QS/regtest-ec libint libvori
QS/regtest-ec-force libint
QS/regtest-gpw-4
QS/regtest-gpw-2-3
@ -91,7 +91,7 @@ Fist/regtest-7-1
QMMM/SE/regtest-force-mixing
QS/regtest-gpw-8
QS/regtest-ot
QS/regtest-mp2-grad libint
QS/regtest-mp2-grad libint libvori
QS/regtest-plus_u
QS/regtest-gpw-3
QS/regtest-ps-implicit-1-3 fftw3
@ -122,7 +122,7 @@ QS/regtest-tddfpt-stda libint
QS/regtest-tddfpt-lri libint
Fist/regtest-opt
QS/regtest-nmr-6
QS/regtest-gpw-1 libint
QS/regtest-gpw-1 libint libvori
QS/regtest-gapw-4 libint
MC/regtest
QS/regtest-ri-mp2 libint
@ -148,7 +148,6 @@ QS/regtest-dft-vdw-corr-2 libxc libint
QS/regtest-epr-1
QS/regtest-lrigpw
Fist/regtest-5
xTB/regtest-3
Fist/regtest-6
QS/regtest-hybrid-4 libint libxc
QS/regtest-mom-2 libint

3
tests/xTB/regtest-2/H2O-field-gopt.inp
View file

@ -13,6 +13,9 @@
&QS
METHOD xTB
EPS_DEFAULT 1.0E-12
&xTB
DO_EWALD T
&END xTB
&END QS
&KPOINTS
SCHEME GAMMA

3
tests/xTB/regtest-2/HF-field-gopt.inp
View file

@ -12,6 +12,9 @@
&END
&QS
METHOD xTB
&xTB
DO_EWALD T
&END xTB
&END QS
&SCF
EPS_SCF 1.0E-8

3
tests/xTB/regtest-2/HF-loc-field-debug.inp
View file

@ -12,6 +12,9 @@
&END
&QS
METHOD xTB
&xTB
DO_EWALD F
&END xTB
&END QS
&SCF
EPS_SCF 1.0E-8

6
tests/xTB/regtest-2/TEST_FILES
View file

@ -4,18 +4,18 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# test mulliken constraints
H2O-field-gopt.inp 1 3e-11 -5.76900010512329
H2O-field-gopt.inp 1 3e-11 -5.76960964769063
H2O-field-gopt-lsd.inp 1 4e-12 -5.76960970095199
H2O-field.inp 0 4e-13
H2O-field-lsd.inp 1 4e-14 -5.76948986131183
HF-field.inp 1 1e-12 -5.62817044142137
HF-field-gopt.inp 1 5e-09 -5.66007154383399
HF-field-gopt.inp 1 5e-09 -5.66333179696722
HF-field-debug.inp 0 1e-12
HF-dfilter-debug.inp 0 1e-12
HF-dfield-gopt.inp 1 1e-09 -5.66113975858277
HF-dfield.inp 1 1e-12 -5.66099020966660
HF-dfield-debug.inp 0 1e-12
HF-loc-field.inp 1 1e-12 -5.65286303322644
HF-loc-field-gopt.inp 1 5e-09 -5.66976248371100
HF-loc-field-gopt.inp 1 5e-09 -5.67065466488875
HF-loc-field-debug.inp 0 1e-12
#EOF

1
tests/xTB/regtest-3/H2O-geo-pdos.inp
View file

@ -22,6 +22,7 @@
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&COORD
O 0.000000 0.000000 -0.065587

2
tests/xTB/regtest-3/TEST_FILES
View file

@ -17,7 +17,7 @@ ch2o_loc.inp 1 1.0E-12 -13.55045387
ch2o_mos.inp 1 1.0E-12 -7.84456570305607
si_print.inp 1 1.0E-12 -14.75266668154365
si_band.inp 1 1.0E-12 -14.75266668154365
H2O-geo-pdos.inp 1 1.0E-12 -5.76984102056605
H2O-geo-pdos.inp 1 1.0E-12 -5.76872484344198
graphite-stm.inp 1 1.0E-12 -7.91352193418221
si_dos.inp 1 1.0E-12 -14.75266668154365
#EOF