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Update WFN_MIX and RTP

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glb96 2023-09-18 15:45:58 +02:00 • committed by Ole Schütt
parent 263bc55106
commit e4f5572f67
23 changed files with 587 additions and 111 deletions
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1
src/cp_control_types.F
View file

@ -72,6 +72,7 @@ MODULE cp_control_types
LOGICAL :: hfx_redistribute = .FALSE.
INTEGER :: aspc_order = 0
INTEGER :: sc_check_start = 0
LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
LOGICAL :: apply_delta_pulse = .FALSE.
LOGICAL :: apply_delta_pulse_mag = .FALSE.
LOGICAL :: periodic = .FALSE.

2
src/cp_control_utils.F
View file

@ -2262,6 +2262,8 @@ CONTAINS
i_val=dft_control%rtp_control%initial_wfn)
CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
l_val=dft_control%rtp_control%hfx_redistribute)
CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
l_val=dft_control%rtp_control%apply_delta_pulse)
CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &

12
src/emd/rt_propagation_utils.F
View file

@ -26,6 +26,7 @@ MODULE rt_propagation_utils
cp_fm_to_fm,&
cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_io_unit,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_output_handling, ONLY: cp_p_file,&
@ -91,6 +92,7 @@ MODULE rt_propagation_utils
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_set,&
qs_rho_type
USE qs_scf_wfn_mix, ONLY: wfn_mix
USE qs_subsys_types, ONLY: qs_subsys_get,&
qs_subsys_type
USE rt_propagation_types, ONLY: get_rtp,&
@ -261,8 +263,8 @@ CONTAINS
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(LEN=default_path_length) :: file_name, project_name
INTEGER :: i, id_nr, im, ispin, ncol, nspin, re, &
unit_nr
INTEGER :: i, id_nr, im, ispin, ncol, nspin, &
output_unit, re, unit_nr
REAL(KIND=dp) :: alpha, cs_pos
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_fm_type) :: mos_occ
@ -292,6 +294,8 @@ CONTAINS
rho=rho_struct, &
para_env=para_env)
logger => cp_get_default_logger()
output_unit = cp_logger_get_default_io_unit(logger)
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
ELSE
@ -308,6 +312,10 @@ CONTAINS
id_nr=id_nr, multiplicity=dft_control%multiplicity, dft_section=dft_section)
CALL set_uniform_occupation_mo_array(mo_array, nspin)
IF (dft_control%rtp_control%apply_wfn_mix_init_restart) &
CALL wfn_mix(mo_array, particle_set, dft_section, qs_kind_set, para_env, output_unit, &
for_rtp=.TRUE.)
DO ispin = 1, nspin
CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
END DO

6
src/input_constants.F
View file

@ -926,6 +926,7 @@ MODULE input_constants
ramp_env = 3, &
custom_env = 4
! type of reference for RTP%PRINT%PROJECTION_MO
INTEGER, PARAMETER, PUBLIC :: proj_mo_ref_scf = 1, &
proj_mo_ref_xas_tdp = 2
@ -1261,4 +1262,9 @@ MODULE input_constants
scan_yz = 23, &
scan_xyz = 123
! DFT%PRINT%WFN_MIX orgine type
INTEGER, PARAMETER, PUBLIC :: wfn_mix_orig_occ = 1, &
wfn_mix_orig_virtual = 2, &
wfn_mix_orig_external = 3
END MODULE input_constants

73
src/input_cp2k_dft.F
View file

@ -101,10 +101,11 @@ MODULE input_cp2k_dft
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
wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
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
@ -2849,12 +2850,19 @@ CONTAINS
description="A section that allows manipulation of the MO coeffs,"// &
" e.g. for changing a ground state into an excited state."// &
"Starting from a copy of the original MOs, changes can be made"// &
"by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs", &
"by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs."// &
"This method is called after an SCF optimization or before an RTP run if "// &
"INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
"with the mixed MOs is saved. This is not the case for an RTP with "// &
"INITIAL_WFN=RESTART_WFN.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
description="If the keyword is active molecular orbitals in memory will be replaced by the mixed wfn."// &
" In combination with RTP or EMD no restart will be required to use the mixed wfn.", &
description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
"at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
"RTP or EMD directly. Not that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, this keyword "// &
"is not used: the mixed wfn is used to start the time-dependent run. "// &
"Default value is False.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -2865,7 +2873,8 @@ CONTAINS
n_keywords=1, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
description="Index of the MO (y) to be modified. Counting down in energy with HOMO=1", &
description="Index of the MO (y) to be modified. Counting down in energy: "// &
"set to 1 for the HOMO, to 3 for the HOMO-3.", &
usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
@ -2895,7 +2904,13 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
description="Index of the original MO (x). "// &
"Counting down in energy with HOMO=1 or up from LUMO=1, depending on ORIG_IS_VIRTUAL.", &
"If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
"the HOMO and to 3 for the HOMO-3. "// &
"If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
"the LUMO and to 3 for the LUMO+3. "// &
"If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
"set of MOs: set to 1 to point to the HOMO and to 3 for the HOMO-3."// &
"Do not set to zero or negative values.", &
usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
@ -2923,9 +2938,31 @@ CONTAINS
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ORIG_IS_VIRTUAL", &
description="The original MO (x) is a LUMO.", &
usage="ORIG_IS_VIRTUAL", type_of_var=logical_t)
CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
description="Type of the orgine MO. Note that using VIRTUAL along with an RTP run with "// &
"INITIAL_WFN=RESTART_WFN will probably crash since no virtual state "// &
"will be available.", &
enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
usage="ORIG_TYPE OCCUPIED", &
default_i_val=wfn_mix_orig_occ, &
enum_desc=s2a("The original MO is in the MOs matrix itself.", &
"The original MO is not in the MOs matrix but in the 'unoccupied' one. "// &
"The SCF cycle shall provide it.", &
"The orginal MO is from an external .wfn file. Use the keyword "// &
"ORIG_EXT_FILE_NAME to define its name."), &
enum_i_vals=(/wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external/))
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
description="Name of the wavefunction file to read the original MO from. "// &
"For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
"If no file is specified, the run will crash."// &
"Currently, a RTP restart file (.rtpwfn) cannot be used as reference."// &
"Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
"from the SCF cycle.", &
usage="ORIG_EXT_FILE_NAME <FILENAME>", &
default_lc_val="EMPTY")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
@ -8531,6 +8568,18 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPLY_WFN_MIX_INIT_RESTART", &
description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
"DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
"RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
"not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
"INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
"apply the mixing defined in the WFN_MIX section. Default is False.", &
usage="APPLY_WFN_MIX_INIT_RESTART", &
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="APPLY_DELTA_PULSE", &
description="Applies a delta kick to the initial wfn (only RTP for now - the EMD "// &
" case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &

20
src/input_cp2k_projection_rtp.F
View file

@ -47,10 +47,12 @@ CONTAINS
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PROJECTION_MO", &
description="Projects the time dependent MO "// &
"coefficients on reference ones. You can define "// &
description="Projects the Time Dependent (TD) MO "// &
"coefficients to reference ones. You can define "// &
"several sections like this to project the TD-MOs "// &
"on different reference MOs.", &
"on different reference MOs. Note that each section "// &
"projects from one spin of the TD MOs (TD_MO_INDEX) to "// &
"one spin of the reference MOs (REF_MO_INDEX).", &
n_keywords=7, n_subsections=1, &
repeats=.TRUE.)
@ -67,10 +69,12 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REF_MO_FILE_NAME", &
description="Name of the wavefunction file to read the reference MO form. "// &
"For instance a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
description="Name of the wavefunction file to read the reference MO from. "// &
"For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
"If no file is specified, the default is to use DFT%WFN_RESTART_FILE_NAME."// &
"Currently, a RTP restart file (.rtpwfn) cannot be used as reference.", &
"Currently, a RTP restart file (.rtpwfn) cannot be used as reference."// &
"Currently, this file SHALL have the same number of spin as the propagated one "// &
"(eventhough you use only the first spin from this reference).", &
usage="REF_MO_FILE_NAME <FILENAME>", &
default_lc_val="DEFAULT")
CALL section_add_keyword(section, keyword)
@ -91,7 +95,7 @@ CONTAINS
description="Spin of the reference MOs to consider. "// &
"1 for ALPHA and 2 for BETA spin respectively. "// &
"If the reference MO is spin independent this key is not used.", &
usage="MO_TD_SPIN 1", &
usage="REF_MO_SPIN 1", &
default_i_val=1, &
n_var=1, type_of_var=integer_t, repeats=.FALSE.)
@ -119,7 +123,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="TD_MO_SPIN", &
description="Spin of the TD MOs to consider. 1 for ALPHA spin, 2 for BETA spin. "// &
"If the TD calculation is spin independent this key is not used.", &
usage="MO_TD_SPIN 1 2", &
usage="MO_TD_SPIN 1", &
default_i_val=1, &
n_var=1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)

9
src/qs_scf_post_gpw.F
View file

@ -272,6 +272,7 @@ CONTAINS
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(molecule_type), POINTER :: molecule_set(:)
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_list_type), POINTER :: particles
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(pw_env_type), POINTER :: pw_env
@ -749,9 +750,11 @@ CONTAINS
IF (do_kpoints) THEN
! nothing at the moment, not implemented
ELSE
CALL get_qs_env(qs_env, matrix_s=matrix_s)
CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, &
lumo_ptr, scf_env, matrix_s, output_unit, marked_states)
CALL get_qs_env(qs_env, matrix_s=matrix_s, para_env=para_env)
CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, &
output_unit, unoccupied_orbs=lumo_ptr, scf_env=scf_env, &
matrix_s=matrix_s, marked_states=marked_states)
IF (p_loc_lumo) CALL cp_fm_release(lumo_localized)
END IF
IF (ASSOCIATED(marked_states)) THEN

11
src/qs_scf_post_tb.F
View file

@ -805,7 +805,7 @@ CONTAINS
TYPE(section_vals_type), POINTER :: dft_section
TYPE(qs_scf_env_type), POINTER :: scf_env
INTEGER :: iounit, ispin, nao, nmo
INTEGER :: ispin, nao, nmo, output_unit
REAL(dp), DIMENSION(:), POINTER :: mo_eigenvalues
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_lumo_struct
@ -815,6 +815,7 @@ CONTAINS
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(section_vals_type), POINTER :: wfn_mix_section
@ -822,7 +823,7 @@ CONTAINS
logger => cp_get_default_logger()
CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, matrix_ks=matrix_ks, &
particle_set=particle_set, atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set, mos=mos)
qs_kind_set=qs_kind_set, mos=mos, para_env=para_env)
wfn_mix_section => section_vals_get_subs_vals(dft_section, "PRINT%WFN_MIX")
@ -855,9 +856,9 @@ CONTAINS
CALL cp_fm_struct_release(ao_lumo_struct)
END DO
iounit = cp_logger_get_default_io_unit(logger)
CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, &
lumos, scf_env, matrix_s, iounit)
output_unit = cp_logger_get_default_io_unit(logger)
CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output_unit, &
unoccupied_orbs=lumos, scf_env=scf_env, matrix_s=matrix_s)
CALL cp_fm_release(lumos)
CALL cp_fm_release(S_tmp)

166
src/qs_scf_wfn_mix.F
View file

@ -13,6 +13,8 @@
! **************************************************************************************************
MODULE qs_scf_wfn_mix
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr
USE cp_files, ONLY: close_file,&
open_file
USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
@ -22,14 +24,20 @@ MODULE qs_scf_wfn_mix
cp_fm_to_fm,&
cp_fm_type
USE dbcsr_api, ONLY: dbcsr_p_type
USE input_constants, ONLY: wfn_mix_orig_external,&
wfn_mix_orig_occ,&
wfn_mix_orig_virtual
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE kinds, ONLY: default_path_length,&
dp
USE message_passing, ONLY: mp_para_env_type
USE particle_types, ONLY: particle_type
USE qs_kind_types, ONLY: qs_kind_type
USE qs_mo_io, ONLY: write_mo_set_to_restart
USE qs_mo_io, ONLY: read_mos_restart_low,&
write_mo_set_to_restart
USE qs_mo_methods, ONLY: calculate_orthonormality
USE qs_mo_types, ONLY: deallocate_mo_set,&
duplicate_mo_set,&
@ -53,35 +61,42 @@ CONTAINS
!> \param particle_set ...
!> \param dft_section ...
!> \param qs_kind_set ...
!> \param para_env ...
!> \param output_unit ...
!> \param unoccupied_orbs ...
!> \param scf_env ...
!> \param matrix_s ...
!> \param output_unit ...
!> \param marked_states ...
!> \param for_rtp ...
! **************************************************************************************************
SUBROUTINE wfn_mix(mos, particle_set, dft_section, qs_kind_set, &
unoccupied_orbs, scf_env, matrix_s, output_unit, marked_states)
SUBROUTINE wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output_unit, &
unoccupied_orbs, scf_env, matrix_s, marked_states, for_rtp)
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: dft_section
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(cp_fm_type), DIMENSION(:), INTENT(IN), &
POINTER :: unoccupied_orbs
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER :: output_unit
TYPE(cp_fm_type), DIMENSION(:), INTENT(IN), &
OPTIONAL, POINTER :: unoccupied_orbs
TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: matrix_s
INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: marked_states
LOGICAL, OPTIONAL :: for_rtp
CHARACTER(len=*), PARAMETER :: routineN = 'wfn_mix'
CHARACTER(LEN=default_path_length) :: read_file_name
INTEGER :: handle, i_rep, ispin, mark_ind, mark_number, n_rep, orig_mo_index, &
orig_spin_index, result_mo_index, result_spin_index
LOGICAL :: explicit, orig_is_virtual, overwrite_mos
orig_spin_index, orig_type, restart_unit, result_mo_index, result_spin_index
LOGICAL :: explicit, is_file, my_for_rtp, &
overwrite_mos
REAL(KIND=dp) :: orig_scale, orthonormality, result_scale
TYPE(cp_fm_struct_type), POINTER :: fm_struct_vector
TYPE(cp_fm_type) :: matrix_x, matrix_y
TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_new
TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_new, mos_orig_ext
TYPE(section_vals_type), POINTER :: update_section, wfn_mix_section
CALL timeset(routineN, handle)
@ -91,6 +106,12 @@ CONTAINS
! only perform action if explicitly required
IF (explicit) THEN
IF (PRESENT(for_rtp)) THEN
my_for_rtp = for_rtp
ELSE
my_for_rtp = .FALSE.
END IF
IF (output_unit > 0) THEN
WRITE (output_unit, '()')
WRITE (output_unit, '(T2,A)') "Performing wfn mixing"
@ -115,78 +136,135 @@ CONTAINS
CALL section_vals_get(update_section, explicit=explicit)
IF (.NOT. explicit) n_rep = 0
! Mix the MOs as : y = ay + bx
DO i_rep = 1, n_rep
! The occupied MO that will be modified or saved, 'y'
CALL section_vals_val_get(update_section, "RESULT_MO_INDEX", i_rep_section=i_rep, i_val=result_mo_index)
CALL section_vals_val_get(update_section, "RESULT_MARKED_STATE", i_rep_section=i_rep, i_val=mark_number)
CALL section_vals_val_get(update_section, "RESULT_SPIN_INDEX", i_rep_section=i_rep, i_val=result_spin_index)
! result_scale is the 'b' coefficient
CALL section_vals_val_get(update_section, "RESULT_SCALE", i_rep_section=i_rep, r_val=result_scale)
mark_ind = 1
IF (mark_number .GT. 0) result_mo_index = marked_states(mark_number, result_spin_index, mark_ind)
! The MO that will be added to the previous one, 'x'
CALL section_vals_val_get(update_section, "ORIG_TYPE", i_rep_section=i_rep, &
i_val=orig_type)
CALL section_vals_val_get(update_section, "ORIG_MO_INDEX", i_rep_section=i_rep, i_val=orig_mo_index)
CALL section_vals_val_get(update_section, "ORIG_MARKED_STATE", i_rep_section=i_rep, i_val=mark_number)
CALL section_vals_val_get(update_section, "ORIG_SPIN_INDEX", i_rep_section=i_rep, i_val=orig_spin_index)
! orig_scal is the 'a' coefficient
CALL section_vals_val_get(update_section, "ORIG_SCALE", i_rep_section=i_rep, r_val=orig_scale)
CALL section_vals_val_get(update_section, "ORIG_IS_VIRTUAL", i_rep_section=i_rep, l_val=orig_is_virtual)
IF (orig_is_virtual) mark_ind = 2
IF (orig_type == wfn_mix_orig_virtual) mark_ind = 2
IF (mark_number .GT. 0) orig_mo_index = marked_states(mark_number, orig_spin_index, mark_ind)
CALL section_vals_val_get(wfn_mix_section, "OVERWRITE_MOS", l_val=overwrite_mos)
! first get a copy of the proper orig
IF (.NOT. ORIG_IS_VIRTUAL) THEN
! First get a copy of the proper orig
! Origin is in the MO matrix
IF (orig_type == wfn_mix_orig_occ) THEN
CALL cp_fm_to_fm(mos(orig_spin_index)%mo_coeff, matrix_x, 1, &
mos(orig_spin_index)%nmo - orig_mo_index + 1, 1)
ELSE
! Orgin is in the virtual matrix
ELSE IF (orig_type == wfn_mix_orig_virtual) THEN
IF (.NOT. ASSOCIATED(unoccupied_orbs)) &
CPABORT("If ORIG_IS_VIRTUAL is set, the array unoccupied_orbs must be associated!")
CALL cp_abort(__LOCATION__, &
"If ORIG_TYPE is set to VIRTUAL, the array unoccupied_orbs must be associated!"// &
"For instance, ask in the SCF section to compute virtual orbitals after the GS optimization.")
CALL cp_fm_to_fm(unoccupied_orbs(orig_spin_index), matrix_x, 1, orig_mo_index, 1)
! Orgin is to be read from an external .wfn file
ELSE IF (orig_type == wfn_mix_orig_external) THEN
CALL section_vals_val_get(update_section, "ORIG_EXT_FILE_NAME", i_rep_section=i_rep, &
c_val=read_file_name)
IF (read_file_name == "EMPTY") &
CALL cp_abort(__LOCATION__, &
"If ORIG_TYPE is set to EXTERNAL, a file name should be set in ORIG_EXT_FILE_NAME "// &
"so that it can be used as the orginal MO.")
ALLOCATE (mos_orig_ext(SIZE(mos)))
DO ispin = 1, SIZE(mos)
CALL duplicate_mo_set(mos_orig_ext(ispin), mos(ispin))
END DO
IF (para_env%is_source()) THEN
INQUIRE (FILE=TRIM(read_file_name), exist=is_file)
IF (.NOT. is_file) &
CALL cp_abort(__LOCATION__, &
"Reference file not found! Name of the file CP2K looked for: "//TRIM(read_file_name))
CALL open_file(file_name=read_file_name, &
file_action="READ", &
file_form="UNFORMATTED", &
file_status="OLD", &
unit_number=restart_unit)
END IF
CALL read_mos_restart_low(mos_orig_ext, para_env=para_env, qs_kind_set=qs_kind_set, &
particle_set=particle_set, natom=SIZE(particle_set, 1), &
rst_unit=restart_unit)
IF (para_env%is_source()) CALL close_file(unit_number=restart_unit)
CALL cp_fm_to_fm(mos_orig_ext(orig_spin_index)%mo_coeff, matrix_x, 1, &
mos_orig_ext(orig_spin_index)%nmo - orig_mo_index + 1, 1)
DO ispin = 1, SIZE(mos_orig_ext)
CALL deallocate_mo_set(mos_orig_ext(ispin))
END DO
DEALLOCATE (mos_orig_ext)
END IF
! now get a copy of the target
! Second, get a copy of the target
CALL cp_fm_to_fm(mos_new(result_spin_index)%mo_coeff, matrix_y, &
1, mos_new(result_spin_index)%nmo - result_mo_index + 1, 1)
! properly mix
! Third, perform the mix
CALL cp_fm_scale_and_add(result_scale, matrix_y, orig_scale, matrix_x)
! and copy back in the result mos
CALL cp_fm_to_fm(matrix_y, mos_new(result_spin_index)%mo_coeff, &
1, 1, mos_new(result_spin_index)%nmo - result_mo_index + 1)
END DO
CALL cp_fm_release(matrix_x)
CALL cp_fm_release(matrix_y)
IF (scf_env%method == special_diag_method_nr) THEN
CALL calculate_orthonormality(orthonormality, mos)
ELSE
CALL calculate_orthonormality(orthonormality, mos, matrix_s(1)%matrix)
END IF
IF (output_unit > 0) THEN
WRITE (output_unit, '()')
WRITE (output_unit, '(T2,A,T61,E20.4)') &
"Maximum deviation from MO S-orthonormality", orthonormality
WRITE (output_unit, '(T2,A)') "Writing new MOs to file"
END IF
! *** Write WaveFunction restart file ***
DO ispin = 1, SIZE(mos_new)
IF (overwrite_mos) THEN
IF (my_for_rtp) THEN
DO ispin = 1, SIZE(mos_new)
CALL cp_fm_to_fm(mos_new(ispin)%mo_coeff, mos(ispin)%mo_coeff)
IF (mos_new(1)%use_mo_coeff_b) &
CALL copy_fm_to_dbcsr(mos_new(ispin)%mo_coeff, mos_new(ispin)%mo_coeff_b)
IF (mos(1)%use_mo_coeff_b) &
CALL copy_fm_to_dbcsr(mos_new(ispin)%mo_coeff, mos(ispin)%mo_coeff_b)
END DO
ELSE
IF (scf_env%method == special_diag_method_nr) THEN
CALL calculate_orthonormality(orthonormality, mos)
ELSE
CALL calculate_orthonormality(orthonormality, mos, matrix_s(1)%matrix)
END IF
IF (mos(1)%use_mo_coeff_b) &
CALL copy_fm_to_dbcsr(mos_new(ispin)%mo_coeff, mos(ispin)%mo_coeff_b)
END DO
CALL write_mo_set_to_restart(mos_new, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
IF (output_unit > 0) THEN
WRITE (output_unit, '()')
WRITE (output_unit, '(T2,A,T61,E20.4)') &
"Maximum deviation from MO S-orthonormality", orthonormality
WRITE (output_unit, '(T2,A)') "Writing new MOs to file"
END IF
! *** Write WaveFunction restart file ***
DO ispin = 1, SIZE(mos_new)
IF (overwrite_mos) THEN
CALL cp_fm_to_fm(mos_new(ispin)%mo_coeff, mos(ispin)%mo_coeff)
IF (mos_new(1)%use_mo_coeff_b) &
CALL copy_fm_to_dbcsr(mos_new(ispin)%mo_coeff, mos_new(ispin)%mo_coeff_b)
END IF
IF (mos(1)%use_mo_coeff_b) &
CALL copy_fm_to_dbcsr(mos_new(ispin)%mo_coeff, mos(ispin)%mo_coeff_b)
END DO
CALL write_mo_set_to_restart(mos_new, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
END IF
DO ispin = 1, SIZE(mos_new)
CALL deallocate_mo_set(mos_new(ispin))

2
tests/DFTB/regtest-scc/c2h2_emd_mix.inp
View file

@ -50,7 +50,7 @@
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE 1.00000000000
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&END

2
tests/QS/regtest-rtp-3/H2O_excit_emd.inp
View file

@ -67,7 +67,7 @@
ORIG_MARKED_STATE 1
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE 1.000000000000000000000
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&END
&END

4
tests/QS/regtest-rtp-3/TEST_FILES
View file

@ -1,8 +1,12 @@
wfn_mix_0.inp 1 8e-14 -17.19408422718460
wfn_mix_1.inp 1 3.0E-07 -16.047276791784139
wfn_mix_2.inp 1 4e-14 -17.194084227184611
wfn_mix_3.inp 1 8e-14 -17.19408422718460
wfn_mix_4.inp 1 8e-14 -17.19408422718460
wfn_mix_loc-0.inp 1 1.0E-14 -17.18852591875700
wfn_mix_loc-1.inp 1 6e-13 -16.86459883779028
wfn_mix_loc-2.inp 0
wfn_mix_loc-3.inp 0
wfn_mix_loc_mark-0.inp 1 1.0E-14 -17.18852591875700
wfn_mix_loc_mark-1.inp 1 2e-13 -16.75084004876575
H2O_excit_emd.inp 2 1.0E-14 -0.166780672968E+02

8
tests/QS/regtest-rtp-3/wfn_mix_0.inp
View file

@ -37,8 +37,8 @@
ORIG_MO_INDEX 1
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE .70710678118654752440
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&UPDATE
RESULT_MO_INDEX 1
@ -48,8 +48,8 @@
ORIG_MO_INDEX 2
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE .70710678118654752440
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&END
&END

6
tests/QS/regtest-rtp-3/wfn_mix_1.inp
View file

@ -38,8 +38,8 @@
ORIG_MO_INDEX 1
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE .70710678118654752440
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&UPDATE
RESULT_MO_INDEX 1
@ -50,7 +50,7 @@
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE .70710678118654752440
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&END
&END

4
tests/QS/regtest-rtp-3/wfn_mix_2.inp
View file

@ -37,7 +37,7 @@
ORIG_MO_INDEX 1
ORIG_SPIN_INDEX BETA
ORIG_SCALE .70710678118654752440
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&UPDATE
RESULT_MO_INDEX 1
@ -46,7 +46,7 @@
ORIG_MO_INDEX 2
ORIG_SPIN_INDEX BETA
ORIG_SCALE .70710678118654752440
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&END
&END

69
tests/QS/regtest-rtp-3/wfn_mix_3.inp Normal file
View file

@ -0,0 +1,69 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 3.0E-7
MAX_SCF 50
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&PRINT
&MO_CUBES
NHOMO 4
NLUMO 4
WRITE_CUBE .FALSE.
&END
&WFN_MIX
! replace HOMO with an orthonormal linear combination of homo and homo-1
&UPDATE
RESULT_MO_INDEX 1
RESULT_SPIN_INDEX ALPHA
RESULT_SCALE 0.0
ORIG_MO_INDEX 2
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE .70710678118654752440
ORIG_TYPE OCCUPIED
&END
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O_wfn_mix3
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL

70
tests/QS/regtest-rtp-3/wfn_mix_4.inp Normal file
View file

@ -0,0 +1,70 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 3.0E-7
MAX_SCF 50
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&PRINT
&MO_CUBES
NHOMO 4
NLUMO 4
WRITE_CUBE .FALSE.
&END
&WFN_MIX
! replace HOMO with an orthonormal linear combination of homo and homo-1
&UPDATE
RESULT_MO_INDEX 1
RESULT_SPIN_INDEX ALPHA
RESULT_SCALE 0.0
ORIG_MO_INDEX 2
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE .70710678118654752440
ORIG_TYPE EXTERNAL
ORIG_EXT_FILE_NAME H2O_wfn_mix3-RESTART.wfn
&END
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O_wfn_mix3
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL

2
tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp
View file

@ -51,7 +51,7 @@
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE 1.000000000000000000000
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&END
&END

14
tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp
View file

@ -52,20 +52,6 @@
NLUMO 4
WRITE_CUBE .FALSE.
&END
&WFN_MIX
! replace HOMO with an orthonormal linear combination of lumo and lumo+1
&UPDATE
RESULT_MO_INDEX 1
RESULT_SPIN_INDEX ALPHA
RESULT_SCALE 0.0
ORIG_MO_INDEX 1
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE 1.000000000000000000000
ORIG_IS_VIRTUAL .TRUE.
&END
&END
&END
&END DFT
&SUBSYS

101
tests/QS/regtest-rtp-3/wfn_mix_loc-2.inp Normal file
View file

@ -0,0 +1,101 @@
#CPQA DEPENDS wfn_mix_loc-0.inp
&FORCE_EVAL
METHOD Quickstep
&DFT
LSD
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
RESTART_FILE_NAME mix_loc-RESTART.wfn
&REAL_TIME_PROPAGATION
MAX_ITER 6
MAT_EXP ARNOLDI
EXP_ACCURACY 1.0E-9
EPS_ITER 1.0E-9
PROPAGATOR ETRS
INITIAL_WFN RESTART_WFN
APPLY_WFN_MIX_INIT_RESTART .TRUE.
&END
&MGRID
CUTOFF 150
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 3.0E-7
MAX_SCF 50
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&LOCALIZE
METHOD CRAZY
EPS_LOCALIZATION 1.0E-10
STATES UNOCCUPIED
LIST_UNOCCUPIED 1..4
&PRINT
&WANNIER_CENTERS
&END
&MOLECULAR_STATES
&END
&END
&END
&PRINT
&E_DENSITY_CUBE
&END
&MO_CUBES
NHOMO 4
NLUMO 4
WRITE_CUBE .FALSE.
&END
&WFN_MIX
! replace HOMO with an orthonormal linear combination of homo and homo-1
&UPDATE
RESULT_MO_INDEX 1
RESULT_SPIN_INDEX ALPHA
RESULT_SCALE 0.7071067
ORIG_MO_INDEX 2
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE 0.7071067
ORIG_TYPE OCCUPIED
&END
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587 H2O
H 0.000000 -0.757136 0.520545 H2O
H 0.000000 0.757136 0.520545 H2O
&END COORD
&KIND H
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT mix_loc_rtp
RUN_TYPE RT_PROPAGATION
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&MD
STEPS 3
TIMESTEP [au_t] 0.2
&END
&END

102
tests/QS/regtest-rtp-3/wfn_mix_loc-3.inp Normal file
View file

@ -0,0 +1,102 @@
#CPQA DEPENDS wfn_mix_loc-0.inp
&FORCE_EVAL
METHOD Quickstep
&DFT
LSD
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
RESTART_FILE_NAME mix_loc-RESTART.wfn
&REAL_TIME_PROPAGATION
MAX_ITER 6
MAT_EXP ARNOLDI
EXP_ACCURACY 1.0E-9
EPS_ITER 1.0E-9
PROPAGATOR ETRS
INITIAL_WFN RESTART_WFN
APPLY_WFN_MIX_INIT_RESTART .TRUE.
&END
&MGRID
CUTOFF 150
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 3.0E-7
MAX_SCF 50
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&LOCALIZE
METHOD CRAZY
EPS_LOCALIZATION 1.0E-10
STATES UNOCCUPIED
LIST_UNOCCUPIED 1..4
&PRINT
&WANNIER_CENTERS
&END
&MOLECULAR_STATES
&END
&END
&END
&PRINT
&E_DENSITY_CUBE
&END
&MO_CUBES
NHOMO 4
NLUMO 4
WRITE_CUBE .FALSE.
&END
&WFN_MIX
! replace HOMO with an orthonormal linear combination of homo and homo-1
&UPDATE
RESULT_MO_INDEX 1
RESULT_SPIN_INDEX ALPHA
RESULT_SCALE 0.7071067
ORIG_MO_INDEX 2
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE 0.7071067
ORIG_TYPE EXTERNAL
ORIG_EXT_FILE_NAME mix_loc-RESTART.wfn
&END
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587 H2O
H 0.000000 -0.757136 0.520545 H2O
H 0.000000 0.757136 0.520545 H2O
&END COORD
&KIND H
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT mix_loc_rtp
RUN_TYPE RT_PROPAGATION
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&MD
STEPS 3
TIMESTEP [au_t] 0.2
&END
&END

4
tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp
View file

@ -53,8 +53,8 @@
ORIG_MARKED_STATE 1
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE 1.000000000000000000000
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
&END
&END
&END

10
tests/QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp
View file

@ -44,7 +44,7 @@
&WFN_MIX
OVERWRITE_MOS .TRUE.
&UPDATE
ORIG_IS_VIRTUAL .TRUE.
ORIG_TYPE VIRTUAL
ORIG_MO_INDEX 1
ORIG_SPIN_INDEX ALPHA
ORIG_SCALE 0.999999
@ -53,11 +53,6 @@
RESULT_SCALE 0.0000001
&END UPDATE
&END WFN_MIX
!&MO
! COEFFICIENTS .TRUE.
! OCCUPATION_NUMBERS .TRUE.
! MO_INDEX_RANGE 1 5
!&END MO
&MO_CUBES
NLUMO 1
&END MO_CUBES
@ -89,7 +84,4 @@
TIMESTEP [au_t] 0.1
&END
&END MOTION
!&EXT_RESTART
! RESTART_FILE_NAME H2O_rtp-1.restart
!&END