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https://github.com/cp2k/cp2k.git
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Add support for a separate XC section within the AS module
This commit is contained in:
Stefano Battaglia
GitHub
parent
26c18786f4
commit
07059287c0
8 changed files with 302 additions and 78 deletions
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@ -159,11 +159,13 @@ CONTAINS
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!> \brief ...
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!> \param qs_env ...
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!> \param calculate_forces ...
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!> \param ext_xc_section ...
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! **************************************************************************************************
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SUBROUTINE hfx_admm_init(qs_env, calculate_forces)
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SUBROUTINE hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
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TYPE(qs_environment_type), POINTER :: qs_env
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LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
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TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
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CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_admm_init'
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@ -208,6 +210,7 @@ CONTAINS
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IF (PRESENT(calculate_forces)) calc_forces = .TRUE.
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hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
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IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
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CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
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IF (n_rep_hf > 1) &
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@ -220,6 +223,7 @@ CONTAINS
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CALL admm_env_create(admm_env, dft_control%admm_control, mos, para_env, natoms, nao_aux_fit)
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CALL set_qs_env(qs_env, admm_env=admm_env)
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xc_section => section_vals_get_subs_vals(input, "DFT%XC")
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IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
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CALL create_admm_xc_section(x_data=qs_env%x_data, xc_section=xc_section, &
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admm_env=admm_env)
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@ -1128,12 +1132,13 @@ CONTAINS
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!> \param just_energy ...
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!> \param v_rspace_new ...
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!> \param v_tau_rspace ...
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!> \param ext_xc_section ...
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!> \par History
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!> refactoring 03-2011 [MI]
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! **************************************************************************************************
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SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, &
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just_energy, v_rspace_new, v_tau_rspace)
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just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
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@ -1141,6 +1146,7 @@ CONTAINS
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TYPE(qs_energy_type), POINTER :: energy
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LOGICAL, INTENT(in) :: calculate_forces, just_energy
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TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
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TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
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CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ks_matrix'
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@ -1203,6 +1209,8 @@ CONTAINS
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IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
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hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
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IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
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CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
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CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
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i_rep_section=1)
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@ -25,6 +25,7 @@ MODULE input_cp2k_as
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eri_operator_trunc, eri_operator_yukawa, gaussian, manual_selection, mao_projection, &
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no_solver, qiskit_solver, wannier_projection
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USE input_cp2k_loc, ONLY: create_localize_section
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USE input_cp2k_xc, ONLY: create_xc_section
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USE input_keyword_types, ONLY: keyword_create,&
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keyword_release,&
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keyword_type
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@ -170,7 +171,7 @@ CONTAINS
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CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
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description="Fraction of new density to be mixed with previous one in SCF embedding.", &
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usage="ALPHA 0.25", type_of_var=real_t, &
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default_r_val=0.4_dp)
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default_r_val=0.8_dp)
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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@ -201,6 +202,10 @@ CONTAINS
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CALL section_add_subsection(section, subsection)
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CALL section_release(subsection)
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CALL create_xc_section(subsection)
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CALL section_add_subsection(section, subsection)
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CALL section_release(subsection)
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END SUBROUTINE create_active_space_section
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! **************************************************************************************************
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@ -122,10 +122,12 @@ CONTAINS
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section1 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL")
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section2 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL%XC_FUNCTIONAL")
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CALL xc_functionals_expand(section2, section1)
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CALL xc_functionals_expand(section2, section1)
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section1 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL")
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section2 => section_vals_get_subs_vals(sections, "PROPERTIES%RIXS%XAS_TDP%KERNEL%XC_FUNCTIONAL")
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CALL xc_functionals_expand(section2, section1)
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section1 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC")
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section2 => section_vals_get_subs_vals(section, "ACTIVE_SPACE%XC%XC_FUNCTIONAL")
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CALL xc_functionals_expand(section2, section1)
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END DO
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CALL timestop(handle)
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@ -13,7 +13,8 @@
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! **************************************************************************************************
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MODULE qs_active_space_methods
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USE admm_types, ONLY: admm_type, &
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get_admm_env
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get_admm_env, &
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admm_env_release
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USE atomic_kind_types, ONLY: atomic_kind_type
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USE basis_set_types, ONLY: allocate_sto_basis_set, &
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create_gto_from_sto_basis, &
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@ -72,6 +73,7 @@ MODULE qs_active_space_methods
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default_string_length, &
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dp, &
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int_8
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USE hfx_types, ONLY: hfx_create, hfx_release
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USE machine, ONLY: m_walltime, m_flush
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USE mathlib, ONLY: diamat_all
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USE mathconstants, ONLY: fourpi, twopi, pi, rootpi
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@ -132,9 +134,10 @@ MODULE qs_active_space_methods
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set_qs_env
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USE qs_integrate_potential, ONLY: integrate_v_rspace
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USE qs_kind_types, ONLY: qs_kind_type
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USE qs_ks_methods, ONLY: qs_ks_update_qs_env
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USE qs_ks_methods, ONLY: qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
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evaluate_core_matrix_traces
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USE qs_ks_types, ONLY: qs_ks_did_change, &
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qs_ks_env_type
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qs_ks_env_type, set_ks_env
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USE qs_mo_io, ONLY: write_mo_set_to_output_unit
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USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
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USE qs_mo_types, ONLY: allocate_mo_set, &
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@ -148,6 +151,7 @@ MODULE qs_active_space_methods
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qs_rho_type
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USE qs_subsys_types, ONLY: qs_subsys_get, &
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qs_subsys_type
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USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
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USE scf_control_types, ONLY: scf_control_type
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#ifndef __NO_SOCKETS
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USE sockets_interface, ONLY: accept_socket, &
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@ -212,20 +216,22 @@ CONTAINS
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CHARACTER(len=10) :: cshell, lnam(5)
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CHARACTER(len=default_path_length) :: qcschema_filename
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CHARACTER(LEN=default_string_length) :: basis_type
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INTEGER :: as_solver, eri_method, eri_operator, eri_print, group_size, handle, i, iatom, &
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ishell, isp, ispin, iw, j, jm, m, max_orb_ind, mselect, n1, n2, nao, natom, nel, &
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nelec_active, nelec_inactive, nelec_total, nmo, nmo_active, nmo_available, nmo_inactive, &
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nmo_inactive_remaining, nmo_occ, nmo_virtual, nn1, nn2, nrow_global, nspins
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INTEGER, DIMENSION(5) :: nshell
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INTEGER, DIMENSION(:), POINTER :: invals
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LOGICAL :: do_kpoints, ex_omega, ex_operator, &
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ex_perd, ex_rcut, explicit, &
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stop_after_print, store_wfn
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REAL(KIND=dp) :: eri_eps_filter, eri_eps_grid, eri_eps_int, eri_gpw_cutoff, eri_op_omega, &
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eri_rcut, eri_rel_cutoff, fel, focc, maxocc, nze_percentage
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LOGICAL :: do_ddapc, do_kpoints, ex_omega, &
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ex_operator, ex_perd, ex_rcut, &
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explicit, stop_after_print, store_wfn
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REAL(KIND=dp) :: alpha, eri_eps_filter, eri_eps_grid, eri_eps_int, eri_gpw_cutoff, &
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eri_op_omega, eri_rcut, eri_rel_cutoff, fel, focc, maxocc, nze_percentage
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REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
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REAL(KIND=dp), DIMENSION(:), POINTER :: evals_virtual
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TYPE(active_space_type), POINTER :: active_space_env
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TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
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TYPE(cell_type), POINTER :: cell
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TYPE(cp_blacs_env_type), POINTER :: context
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TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
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@ -240,13 +246,17 @@ CONTAINS
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TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
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TYPE(mo_set_type), POINTER :: mo_set, mo_set_active, mo_set_inactive
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TYPE(mp_para_env_type), POINTER :: para_env
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TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
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TYPE(preconditioner_type), POINTER :: local_preconditioner
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TYPE(qcschema_type) :: qcschema_env
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TYPE(qs_energy_type), POINTER :: energy
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TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
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TYPE(qs_ks_env_type), POINTER :: ks_env
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TYPE(qs_rho_type), POINTER :: rho
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TYPE(scf_control_type), POINTER :: scf_control
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TYPE(section_vals_type), POINTER :: as_input, input, loc_print, loc_section, &
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print_orb
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TYPE(section_vals_type), POINTER :: adiabatic_rescaling, as_input, &
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hfx_section, input, loc_print, &
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loc_section, print_orb, xc_section
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!--------------------------------------------------------------------------------------------!
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@ -262,16 +272,45 @@ CONTAINS
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IF (iw > 0) THEN
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WRITE (iw, '(/,T2,A)') &
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'!-----------------------------------------------------------------------------!'
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WRITE (iw, '(T26,A)') "Generate Active Space Hamiltonian"
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WRITE (iw, '(T27,A)') "Interface to CAS-CI and DMRG-CI"
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WRITE (iw, '(T26,A)') "Active Space Embedding Module"
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WRITE (iw, '(T2,A)') &
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'!-----------------------------------------------------------------------------!'
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END IF
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! k-points?
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CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
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CALL get_qs_env(qs_env, do_kpoints=do_kpoints, dft_control=dft_control)
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IF (do_kpoints) THEN
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CALL cp_abort(__LOCATION__, "k-points not supported in active space interface")
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CALL cp_abort(__LOCATION__, "k-points not supported in active space module")
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END IF
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! adiabatic rescaling?
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adiabatic_rescaling => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
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CALL section_vals_get(adiabatic_rescaling, explicit=explicit)
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IF (explicit) THEN
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CALL cp_abort(__LOCATION__, "Adiabatic rescaling not supported in active space module")
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END IF
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! Setup the possible usage of DDAPC charges
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do_ddapc = dft_control%qs_control%ddapc_restraint .OR. &
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qs_env%cp_ddapc_ewald%do_decoupling .OR. &
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qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
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qs_env%cp_ddapc_ewald%do_solvation
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IF (do_ddapc) THEN
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CALL cp_abort(__LOCATION__, "DDAPC charges are not supported in the active space module")
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END IF
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IF (dft_control%do_sccs) THEN
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CALL cp_abort(__LOCATION__, "SCCS is not supported in the active space module")
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END IF
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IF (dft_control%correct_surf_dip) THEN
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IF (dft_control%surf_dip_correct_switch) THEN
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CALL cp_abort(__LOCATION__, "Surface dipole correction not supported in the AS module")
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END IF
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END IF
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IF (dft_control%smeagol_control%smeagol_enabled) THEN
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CALL cp_abort(__LOCATION__, "SMEAGOL is not supported in the active space module")
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END IF
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IF (dft_control%qs_control%do_kg) THEN
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CALL cp_abort(__LOCATION__, "KG correction not supported in the active space module")
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END IF
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NULLIFY (active_space_env)
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@ -305,6 +344,10 @@ CONTAINS
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CPABORT("The remaining number of inactive electrons has to be even.")
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END IF
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CALL section_vals_val_get(as_input, "ALPHA", r_val=alpha)
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IF (alpha < 0.0 .OR. alpha > 1.0) CPABORT("Specify a damping factor between 0 and 1.")
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active_space_env%alpha = alpha
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IF (iw > 0) THEN
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WRITE (iw, '(T3,A,T70,I10)') "Total number of electrons", nelec_total
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WRITE (iw, '(T3,A,T70,I10)') "Number of inactive electrons", nelec_inactive
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@ -572,9 +615,9 @@ CONTAINS
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ELSE
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IF (dft_control%do_admm) THEN
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! For admm_mo, the auxiliary density is computed from the MOs, which never change
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! in the rs-dft embedding, therefore the energy is wrong as the LR HFX never changes
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! in the rs-dft embedding, therefore the energy is wrong as the LR HFX never changes.
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! For admm_dm, the auxiliary density is computed from the density matrix, which is
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! updated at each iteration and therefore works!
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! updated at each iteration and therefore works.
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IF (dft_control%do_admm_mo) THEN
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CPABORT("ADMM currently possible only with purification none_dm")
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END IF
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@ -1002,10 +1045,50 @@ CONTAINS
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! compute alpha-beta overlap matrix in case of spin-polarized calculation
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CALL calculate_spin_pol_overlap(active_space_env%mos_active, qs_env, active_space_env)
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! figure out if we have a new xc section for the AS
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xc_section => section_vals_get_subs_vals(input, "DFT%ACTIVE_SPACE%XC")
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explicit = .FALSE.
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IF (ASSOCIATED(xc_section)) CALL section_vals_get(xc_section, explicit=explicit)
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! rebuild KS matrix if needed
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IF (explicit) THEN
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! release the hfx data if it was part of the SCF functional
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IF (ASSOCIATED(qs_env%x_data)) CALL hfx_release(qs_env%x_data)
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! also release the admm environment in case we are using admm
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IF (ASSOCIATED(qs_env%admm_env)) CALL admm_env_release(qs_env%admm_env)
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CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
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particle_set=particle_set, cell=cell, ks_env=ks_env)
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IF (dft_control%do_admm) THEN
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basis_type = 'AUX_FIT'
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ELSE
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basis_type = 'ORB'
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END IF
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hfx_section => section_vals_get_subs_vals(xc_section, "HF")
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CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
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qs_kind_set, particle_set, dft_control, cell, orb_basis=basis_type, &
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nelectron_total=nelec_total)
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qs_env%requires_matrix_vxc = .TRUE. ! needs to be set only once
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! a bit of a hack: this forces a new re-init of HFX
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CALL set_ks_env(ks_env, s_mstruct_changed=.TRUE.)
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CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.FALSE., &
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just_energy=.FALSE., &
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ext_xc_section=xc_section)
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! we need to reset it to false
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CALL set_ks_env(ks_env, s_mstruct_changed=.FALSE.)
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ELSE
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xc_section => section_vals_get_subs_vals(input, "DFT%XC")
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END IF
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! set the xc_section
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active_space_env%xc_section => xc_section
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CALL get_qs_env(qs_env, energy=energy)
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! transform KS/Fock, Vxc and Hcore to AS MO basis
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CALL calculate_operators(active_space_env%mos_active, qs_env, active_space_env)
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! set the reference energy in the active space
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CALL get_qs_env(qs_env, energy=energy)
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active_space_env%energy_ref = energy%total
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! calculate inactive energy and embedding potential
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CALL subspace_fock_matrix(active_space_env)
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@ -1022,6 +1105,7 @@ CONTAINS
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END IF
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CASE (qiskit_solver)
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CALL rsdft_embedding(qs_env, active_space_env, as_input)
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CALL qs_scf_compute_properties(qs_env, wf_type="MC-DFT", do_mp2=.FALSE.)
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CASE DEFAULT
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CPABORT("Unknown active space solver")
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END SELECT
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@ -1046,7 +1130,7 @@ CONTAINS
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END SUBROUTINE active_space_main
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! **************************************************************************************************
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!> \brief computes the one-electron operators in the subspace of the provided orbital set
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!> \brief computes the alpha-beta overlap within the active subspace
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!> \param mos the molecular orbital set within the active subspace
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!> \param qs_env ...
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!> \param active_space_env ...
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@ -1099,7 +1183,7 @@ CONTAINS
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CHARACTER(len=*), PARAMETER :: routineN = 'calculate_operators'
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INTEGER :: handle, is, nmo, nspins
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INTEGER :: handle, ispin, nmo, nspins
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TYPE(cp_fm_type), POINTER :: mo_coeff
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TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: h_matrix, ks_matrix
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||||
|
||||
|
|
@ -1110,13 +1194,10 @@ CONTAINS
|
|||
! Kohn-Sham / Fock operator
|
||||
CALL cp_fm_release(active_space_env%ks_sub)
|
||||
CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix)
|
||||
IF (SIZE(ks_matrix, 2) > 1) THEN
|
||||
CPABORT("No k-points allowed at this point")
|
||||
END IF
|
||||
ALLOCATE (active_space_env%ks_sub(nspins))
|
||||
DO is = 1, nspins
|
||||
CALL get_mo_set(mo_set=mos(is), mo_coeff=mo_coeff, nmo=nmo)
|
||||
CALL subspace_operator(mo_coeff, nmo, ks_matrix(is, 1)%matrix, active_space_env%ks_sub(is))
|
||||
DO ispin = 1, nspins
|
||||
CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
|
||||
CALL subspace_operator(mo_coeff, nmo, ks_matrix(ispin, 1)%matrix, active_space_env%ks_sub(ispin))
|
||||
END DO
|
||||
|
||||
! Core Hamiltonian
|
||||
|
|
@ -1124,13 +1205,10 @@ CONTAINS
|
|||
|
||||
NULLIFY (h_matrix)
|
||||
CALL get_qs_env(qs_env=qs_env, matrix_h_kp=h_matrix)
|
||||
IF (SIZE(h_matrix, 2) > 1) THEN
|
||||
CPABORT("No k-points allowed at this point")
|
||||
END IF
|
||||
ALLOCATE (active_space_env%h_sub(nspins))
|
||||
DO is = 1, nspins
|
||||
CALL get_mo_set(mo_set=mos(is), mo_coeff=mo_coeff, nmo=nmo)
|
||||
CALL subspace_operator(mo_coeff, nmo, h_matrix(1, 1)%matrix, active_space_env%h_sub(is))
|
||||
DO ispin = 1, nspins
|
||||
CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
|
||||
CALL subspace_operator(mo_coeff, nmo, h_matrix(1, 1)%matrix, active_space_env%h_sub(ispin))
|
||||
END DO
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
@ -1139,21 +1217,21 @@ CONTAINS
|
|||
|
||||
! **************************************************************************************************
|
||||
!> \brief computes a one-electron operator in the subspace of the provided orbital set
|
||||
!> \param orbitals the orbital coefficient matrix
|
||||
!> \param nmo the number of orbitals
|
||||
!> \param mo_coeff the orbital coefficient matrix
|
||||
!> \param nmo the number of subspace orbitals
|
||||
!> \param op_matrix operator matrix in AO basis
|
||||
!> \param op_sub operator in orbital basis
|
||||
!> \param orbitals_b ...
|
||||
!> \param mo_coeff_b the beta orbital coefficients
|
||||
!> \par History
|
||||
!> 04.2016 created [JGH]
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE subspace_operator(orbitals, nmo, op_matrix, op_sub, orbitals_b)
|
||||
SUBROUTINE subspace_operator(mo_coeff, nmo, op_matrix, op_sub, mo_coeff_b)
|
||||
|
||||
TYPE(cp_fm_type), INTENT(IN) :: orbitals
|
||||
TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
|
||||
INTEGER, INTENT(IN) :: nmo
|
||||
TYPE(dbcsr_type), POINTER :: op_matrix
|
||||
TYPE(cp_fm_type), INTENT(INOUT) :: op_sub
|
||||
TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: orbitals_b
|
||||
TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: mo_coeff_b
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'subspace_operator'
|
||||
|
||||
|
|
@ -1162,22 +1240,22 @@ CONTAINS
|
|||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
CALL cp_fm_get_info(matrix=orbitals, ncol_global=ncol, nrow_global=nrow)
|
||||
CALL cp_fm_get_info(matrix=mo_coeff, ncol_global=ncol, nrow_global=nrow)
|
||||
CPASSERT(nmo <= ncol)
|
||||
|
||||
IF (nmo > 0) THEN
|
||||
CALL cp_fm_create(vectors, orbitals%matrix_struct, "vectors")
|
||||
CALL create_subspace_matrix(orbitals, op_sub, nmo)
|
||||
CALL cp_fm_create(vectors, mo_coeff%matrix_struct, "vectors")
|
||||
CALL create_subspace_matrix(mo_coeff, op_sub, nmo)
|
||||
|
||||
IF (PRESENT(orbitals_b)) THEN
|
||||
IF (PRESENT(mo_coeff_b)) THEN
|
||||
! if beta orbitals are present, compute the cross alpha_beta term
|
||||
CALL cp_dbcsr_sm_fm_multiply(op_matrix, orbitals_b, vectors, nmo)
|
||||
CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff_b, vectors, nmo)
|
||||
ELSE
|
||||
! otherwise the same spin, whatever that is
|
||||
CALL cp_dbcsr_sm_fm_multiply(op_matrix, orbitals, vectors, nmo)
|
||||
CALL cp_dbcsr_sm_fm_multiply(op_matrix, mo_coeff, vectors, nmo)
|
||||
END IF
|
||||
|
||||
CALL parallel_gemm('T', 'N', nmo, nmo, nrow, 1.0_dp, orbitals, vectors, 0.0_dp, op_sub)
|
||||
CALL parallel_gemm('T', 'N', nmo, nmo, nrow, 1.0_dp, mo_coeff, vectors, 0.0_dp, op_sub)
|
||||
CALL cp_fm_release(vectors)
|
||||
END IF
|
||||
|
||||
|
|
@ -1484,7 +1562,7 @@ CONTAINS
|
|||
END DO
|
||||
IF (print1 .AND. iw > 0) THEN
|
||||
rsize = rsize*8._dp/1000000._dp
|
||||
WRITE (iw, "(T4,'ERI_GPW|',' Store active orbitals on real space grid ',T63,F12.3,' MB')") rsize
|
||||
WRITE (iw, "(T2,'ERI_GPW|',' Store active orbitals on real space grid ',T66,F12.3,' MB')") rsize
|
||||
END IF
|
||||
ALLOCATE (wfn_a(nmo, nspins))
|
||||
DO ispin = 1, nspins
|
||||
|
|
@ -1495,7 +1573,7 @@ CONTAINS
|
|||
CALL calculate_wavefunction(mo_coeff, iwfn, wfn_a(iwfn, ispin), rho_g, atomic_kind_set, &
|
||||
qs_kind_set, cell, dft_control, particle_set, pw_env_sub)
|
||||
IF (print2 .AND. iw > 0) THEN
|
||||
WRITE (iw, "(T4,'ERI_GPW|',' Orbital stored ',I4,' Spin ',i1)") iwfn, ispin
|
||||
WRITE (iw, "(T2,'ERI_GPW|',' Orbital stored ',I4,' Spin ',i1)") iwfn, ispin
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
|
|
@ -1693,7 +1771,7 @@ CONTAINS
|
|||
END DO
|
||||
|
||||
IF (print1 .AND. iw > 0) THEN
|
||||
WRITE (iw, "(T4,'ERI_GPW|',' Number of Integrals stored ',T68,I10)") stored_integrals
|
||||
WRITE (iw, "(T2,'ERI_GPW|',' Number of Integrals stored ',T71,I10)") stored_integrals
|
||||
END IF
|
||||
|
||||
IF (eri_env%eri_gpw%store_wfn) THEN
|
||||
|
|
@ -2870,7 +2948,7 @@ CONTAINS
|
|||
CALL diamat_all(pmat, noon(:, ispin))
|
||||
|
||||
IF (iw > 0) THEN
|
||||
WRITE (iw, '(T3,A,I2,A)') "Natural orbitals occupation numbers for spin ", ispin
|
||||
WRITE (iw, '(/,T3,A,I2,A)') "Natural orbitals occupation numbers for spin ", ispin
|
||||
DO i1 = 1, nmo_active, 8
|
||||
jm = MIN(7, nmo_active - i1)
|
||||
! noons are stored in ascending order, so reverse-print them
|
||||
|
|
@ -2909,15 +2987,15 @@ CONTAINS
|
|||
|
||||
INTEGER :: iw, client_fd, socket_fd, iter, max_iter
|
||||
LOGICAL :: converged, do_scf_embedding, ionode
|
||||
REAL(KIND=dp) :: alpha, delta_E, energy_corr, energy_new, &
|
||||
REAL(KIND=dp) :: delta_E, energy_corr, energy_new, &
|
||||
energy_old, energy_scf, eps_iter, t1, t2
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
|
||||
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_active
|
||||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
TYPE(qs_energy_type), POINTER :: energy
|
||||
TYPE(qs_ks_env_type), POINTER :: ks_env
|
||||
TYPE(qs_rho_type), POINTER :: rho
|
||||
TYPE(dft_control_type), POINTER :: dft_control
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
|
|
@ -2936,10 +3014,6 @@ CONTAINS
|
|||
IF (max_iter < 0) CPABORT("Specify a non-negative number of max iterations.")
|
||||
CALL section_vals_val_get(as_input, "EPS_ITER", r_val=eps_iter)
|
||||
IF (eps_iter < 0.0) CPABORT("Specify a non-negative convergence threshold.")
|
||||
CALL section_vals_val_get(as_input, "ALPHA", r_val=alpha)
|
||||
! alpha = 0.0
|
||||
IF (alpha < 0.0 .OR. alpha > 1.0) CPABORT("Specify a damping factor between 0 and 1.")
|
||||
active_space_env%alpha = alpha
|
||||
|
||||
! create the socket and wait for the client to connect
|
||||
CALL initialize_socket(socket_fd, client_fd, as_input, ionode)
|
||||
|
|
@ -2949,15 +3023,16 @@ CONTAINS
|
|||
CALL send_eri_to_client(client_fd, active_space_env, para_env)
|
||||
|
||||
! get pointer to density in ao basis
|
||||
CALL get_qs_env(qs_env, rho=rho, energy=energy, dft_control=dft_control)
|
||||
CALL get_qs_env(qs_env, rho=rho, energy=energy, ks_env=ks_env)
|
||||
CALL qs_rho_get(rho, rho_ao=rho_ao)
|
||||
|
||||
IF (iw > 0) THEN
|
||||
WRITE (UNIT=iw, FMT="(/,T2,A,/)") "RS-DFT SELF-CONSISTENT OPTIMIZATION"
|
||||
WRITE (UNIT=iw, FMT="(/,T2,A,/)") &
|
||||
"RANGE-SEPARATED DFT EMBEDDING SELF-CONSISTENT OPTIMIZATION"
|
||||
|
||||
WRITE (iw, '(T3,A,T68,I12)') "Max. iterations", max_iter
|
||||
WRITE (iw, '(T3,A,T68,E12.4)') "Conv. threshold", eps_iter
|
||||
WRITE (iw, '(T3,A,T66,F14.2)') "Density damping", alpha
|
||||
WRITE (iw, '(T3,A,T66,F14.2)') "Density damping", active_space_env%alpha
|
||||
|
||||
WRITE (UNIT=iw, FMT="(/,T3,A,T11,A,T21,A,T34,A,T55,A,T75,A,/,T3,A)") &
|
||||
"Iter", "Update", "Time", "Corr. energy", "Total energy", "Change", REPEAT("-", 78)
|
||||
|
|
@ -3001,10 +3076,15 @@ CONTAINS
|
|||
CALL update_density_ao(active_space_env, rho_ao) ! rho_ao is updated
|
||||
|
||||
! calculate F_ks in AO basis (which contains Vxc) with the new density
|
||||
qs_env%requires_matrix_vxc = .TRUE.
|
||||
CALL qs_rho_update_rho(rho, qs_env=qs_env) ! updates rho_r and rho_g using rho_ao
|
||||
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) ! set flags about the change
|
||||
CALL qs_ks_update_qs_env(qs_env) ! this call actually calculates F_ks
|
||||
! Re-evaluate the traces between the density matrix and the core Hamiltonians
|
||||
CALL evaluate_core_matrix_traces(qs_env)
|
||||
! the ks matrix will be rebuilt so this is fine now
|
||||
! CALL set_ks_env(qs_env%ks_env, potential_changed=.FALSE.)
|
||||
CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.FALSE., &
|
||||
just_energy=.FALSE., &
|
||||
ext_xc_section=active_space_env%xc_section)
|
||||
|
||||
! update the reference energy
|
||||
active_space_env%energy_ref = energy%total
|
||||
|
|
@ -3044,6 +3124,20 @@ CONTAINS
|
|||
! update qs total energy to the final rs-DFT energy
|
||||
energy%total = active_space_env%energy_total
|
||||
|
||||
! print final energy contributions
|
||||
IF (iw > 0) THEN
|
||||
WRITE (UNIT=iw, FMT="(/,T3,A)") &
|
||||
"Final energy contributions:"
|
||||
WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
|
||||
"Inactive energy:", active_space_env%energy_inactive
|
||||
WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
|
||||
"Active energy:", active_space_env%energy_active
|
||||
WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
|
||||
"Correlation energy:", energy_corr
|
||||
WRITE (UNIT=iw, FMT="(T6,A,T56,F20.10)") &
|
||||
"Total rs-DFT energy:", active_space_env%energy_total
|
||||
END IF
|
||||
|
||||
! print the AS rdm and the natural orbital occupation numbers
|
||||
CALL print_pmat_noon(active_space_env, iw)
|
||||
|
||||
|
|
|
|||
|
|
@ -20,6 +20,7 @@ MODULE qs_active_space_types
|
|||
USE cp_fm_types, ONLY: cp_fm_release,&
|
||||
cp_fm_type
|
||||
USE input_constants, ONLY: eri_method_gpw_ht
|
||||
USE input_section_types, ONLY: section_vals_type
|
||||
USE kinds, ONLY: default_path_length,&
|
||||
dp
|
||||
USE message_passing, ONLY: mp_comm_type
|
||||
|
|
@ -109,6 +110,7 @@ MODULE qs_active_space_types
|
|||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: fock_sub => NULL()
|
||||
TYPE(cp_fm_type), DIMENSION(:), POINTER :: sab_sub => NULL()
|
||||
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: pmat_inactive => NULL()
|
||||
TYPE(section_vals_type), POINTER :: xc_section => NULL()
|
||||
END TYPE active_space_type
|
||||
|
||||
ABSTRACT INTERFACE
|
||||
|
|
|
|||
|
|
@ -59,8 +59,7 @@ MODULE qs_ks_methods
|
|||
smeagol_runtype_emtransport
|
||||
USE input_section_types, ONLY: section_vals_get,&
|
||||
section_vals_get_subs_vals,&
|
||||
section_vals_type,&
|
||||
section_vals_val_get
|
||||
section_vals_type
|
||||
USE kg_correction, ONLY: kg_ekin_subset
|
||||
USE kinds, ONLY: default_string_length,&
|
||||
dp
|
||||
|
|
@ -146,7 +145,7 @@ MODULE qs_ks_methods
|
|||
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_methods'
|
||||
|
||||
PUBLIC :: calc_rho_tot_gspace, qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
|
||||
qs_ks_allocate_basics, evaluate_core_matrix_p_mix_new
|
||||
qs_ks_allocate_basics, evaluate_core_matrix_p_mix_new, evaluate_core_matrix_traces
|
||||
|
||||
CONTAINS
|
||||
|
||||
|
|
@ -160,6 +159,7 @@ CONTAINS
|
|||
!> ks matrix. Defaults to false
|
||||
!> \param print_active ...
|
||||
!> \param ext_ks_matrix ...
|
||||
!> \param ext_xc_section ...
|
||||
!> \par History
|
||||
!> 06.2002 moved from qs_scf to qs_ks_methods, use of ks_env
|
||||
!> new did_change scheme [fawzi]
|
||||
|
|
@ -175,12 +175,13 @@ CONTAINS
|
|||
!> to qs_env components?
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, &
|
||||
print_active, ext_ks_matrix)
|
||||
print_active, ext_ks_matrix, ext_xc_section)
|
||||
TYPE(qs_environment_type), POINTER :: qs_env
|
||||
LOGICAL, INTENT(in) :: calculate_forces, just_energy
|
||||
LOGICAL, INTENT(IN), OPTIONAL :: print_active
|
||||
TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
|
||||
POINTER :: ext_ks_matrix
|
||||
TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_ks_build_kohn_sham_matrix'
|
||||
|
||||
|
|
@ -188,7 +189,7 @@ CONTAINS
|
|||
INTEGER :: handle, iatom, img, ispin, nimages, &
|
||||
nspins
|
||||
LOGICAL :: do_adiabatic_rescaling, do_ddapc, do_hfx, do_ppl, dokp, gapw, gapw_xc, &
|
||||
hfx_treat_lsd_in_core, just_energy_xc, lrigpw, my_print, rigpw, use_virial
|
||||
just_energy_xc, lrigpw, my_print, rigpw, use_virial
|
||||
REAL(KIND=dp) :: ecore_ppl, edisp, ee_ener, ekin_mol, &
|
||||
mulliken_order_p, vscale
|
||||
REAL(KIND=dp), DIMENSION(3, 3) :: h_stress, pv_loc
|
||||
|
|
@ -272,12 +273,6 @@ CONTAINS
|
|||
|
||||
use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
|
||||
|
||||
hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
|
||||
CALL section_vals_get(hfx_sections, explicit=do_hfx)
|
||||
IF (do_hfx) THEN
|
||||
CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
|
||||
i_rep_section=1)
|
||||
END IF
|
||||
adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
|
||||
CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
|
||||
just_energy_xc = just_energy
|
||||
|
|
@ -509,7 +504,11 @@ CONTAINS
|
|||
|
||||
! calculate the density matrix for the fitted mo_coeffs
|
||||
IF (dft_control%do_admm) THEN
|
||||
CALL hfx_admm_init(qs_env, calculate_forces)
|
||||
IF (PRESENT(ext_xc_section)) THEN
|
||||
CALL hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
|
||||
ELSE
|
||||
CALL hfx_admm_init(qs_env, calculate_forces)
|
||||
END IF
|
||||
|
||||
IF (dft_control%do_admm_mo) THEN
|
||||
IF (qs_env%run_rtp) THEN
|
||||
|
|
@ -565,6 +564,8 @@ CONTAINS
|
|||
xc_section => admm_env%xc_section_primary
|
||||
ELSE
|
||||
xc_section => section_vals_get_subs_vals(input, "DFT%XC")
|
||||
! build ks matrix with an xc section potentially different from the one defined in input
|
||||
IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
|
||||
END IF
|
||||
|
||||
IF (gapw_xc) THEN
|
||||
|
|
@ -621,14 +622,16 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
! *** Add Hartree-Fock contribution if required ***
|
||||
hfx_sections => section_vals_get_subs_vals(xc_section, "HF")
|
||||
CALL section_vals_get(hfx_sections, explicit=do_hfx)
|
||||
IF (do_hfx) THEN
|
||||
IF (dokp) THEN
|
||||
CALL hfx_ks_matrix_kp(qs_env, ks_matrix, energy, calculate_forces)
|
||||
ELSE
|
||||
! ext_xc_section may contain a hfx section
|
||||
CALL hfx_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
|
||||
just_energy, v_rspace_new, v_tau_rspace)
|
||||
just_energy, v_rspace_new, v_tau_rspace, ext_xc_section=xc_section)
|
||||
END IF
|
||||
!! Adiabatic rescaling only if do_hfx; right?????
|
||||
END IF !do_hfx
|
||||
|
||||
IF (do_ppl .AND. calculate_forces) THEN
|
||||
|
|
@ -745,7 +748,7 @@ CONTAINS
|
|||
ELSE
|
||||
IF (do_hfx) THEN
|
||||
IF (.FALSE.) THEN
|
||||
CPWARN("KS matrix not longer correct. Check possible problems with property calculations!")
|
||||
CPWARN("KS matrix no longer correct. Check possible problems with property calculations!")
|
||||
END IF
|
||||
END IF
|
||||
END IF ! .NOT. just energy
|
||||
|
|
|
|||
|
|
@ -28,4 +28,5 @@
|
|||
#h2_manual_UKS_1+2.inp 92 1e-8 8.52511231
|
||||
"h2_manual_UKS_1+2.inp" = [{matcher="M092", tol=1e-8, ref=8.52386602}]
|
||||
"h2_lr_trunc.inp" = [{matcher="M092", tol=1e-8, ref=6.67878293}]
|
||||
"h2_as_xc_section.inp" = [{matcher="M092", tol=1e-8, ref=6.69976941}]
|
||||
#EOF
|
||||
|
|
|
|||
109
tests/QS/regtest-as-dft/h2_as_xc_section.inp
Normal file
109
tests/QS/regtest-as-dft/h2_as_xc_section.inp
Normal file
|
|
@ -0,0 +1,109 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT h2
|
||||
RUN_TYPE ENERGY
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
&DFT
|
||||
&ACTIVE_SPACE
|
||||
ACTIVE_ELECTRONS 2
|
||||
ACTIVE_ORBITALS 4
|
||||
&ERI
|
||||
CUTOFF_RADIUS 4.5
|
||||
EPS_INTEGRAL 1E-10
|
||||
METHOD FULL_GPW
|
||||
OMEGA 0.5
|
||||
OPERATOR LR_TRUNC
|
||||
PERIODICITY 1 1 1
|
||||
&END ERI
|
||||
&ERI_GPW
|
||||
CUTOFF 250
|
||||
&END ERI_GPW
|
||||
&FCIDUMP
|
||||
FILENAME __STD_OUT__
|
||||
&END FCIDUMP
|
||||
&XC
|
||||
DENSITY_CUTOFF 1E-008
|
||||
GRADIENT_CUTOFF 1E-008
|
||||
&HF
|
||||
FRACTION 1.0
|
||||
&INTERACTION_POTENTIAL
|
||||
CUTOFF_RADIUS 4.5
|
||||
OMEGA 0.5
|
||||
POTENTIAL_TYPE MIX_CL_TRUNC
|
||||
SCALE_COULOMB 0.25
|
||||
SCALE_LONGRANGE 0.75
|
||||
&END INTERACTION_POTENTIAL
|
||||
&END HF
|
||||
&XC_FUNCTIONAL
|
||||
&GGA_C_PBE_ERF_GWS
|
||||
_OMEGA 0.5
|
||||
&END GGA_C_PBE_ERF_GWS
|
||||
&GGA_X_PBE_ERF_GWS
|
||||
_OMEGA 0.5
|
||||
SCALE 0.75
|
||||
&END GGA_X_PBE_ERF_GWS
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END ACTIVE_SPACE
|
||||
&MGRID
|
||||
CUTOFF 300
|
||||
&END MGRID
|
||||
&POISSON
|
||||
PERIODIC XYZ
|
||||
POISSON_SOLVER PERIODIC
|
||||
&END POISSON
|
||||
&QS
|
||||
METHOD GAPW
|
||||
&END QS
|
||||
&SCF
|
||||
ADDED_MOS 3
|
||||
EPS_DIIS 1E-003
|
||||
EPS_EIGVAL 1E-009
|
||||
EPS_SCF 1E-009
|
||||
MAX_SCF 20
|
||||
&PRINT
|
||||
&RESTART OFF
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
DENSITY_CUTOFF 1E-008
|
||||
GRADIENT_CUTOFF 1E-008
|
||||
&HF
|
||||
FRACTION 0.25
|
||||
&INTERACTION_POTENTIAL
|
||||
OMEGA 0.5
|
||||
POTENTIAL_TYPE SHORTRANGE
|
||||
&END INTERACTION_POTENTIAL
|
||||
&END HF
|
||||
&XC_FUNCTIONAL
|
||||
&GGA_C_PBE_ERF_GWS
|
||||
_OMEGA 0.5
|
||||
&END GGA_C_PBE_ERF_GWS
|
||||
&GGA_X_PBE
|
||||
&END GGA_X_PBE
|
||||
&GGA_X_PBE_ERF_GWS
|
||||
_OMEGA 0.5
|
||||
SCALE -0.25
|
||||
&END GGA_X_PBE_ERF_GWS
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 10.0 10.0 10.0
|
||||
PERIODIC XYZ
|
||||
&END CELL
|
||||
&COORD
|
||||
H 0.0 0.0 5.356
|
||||
H 0.0 0.0 4.644
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET 6-31G*
|
||||
POTENTIAL ALL
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
Loading…
Add table
Add a link
Reference in a new issue