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qs_commutators.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calculation of commutator [H,r] matrices
10!> \par History
11!> JGH: [7.2016]
12!> \author Juerg Hutter
13! **************************************************************************************************
20 USE dbcsr_api, ONLY: dbcsr_create,&
21 dbcsr_p_type,&
22 dbcsr_set
23 USE kinds, ONLY: dp
28
29!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
30#include "./base/base_uses.f90"
31
32 IMPLICIT NONE
33
34 PRIVATE
35
36! *** Global parameters ***
37
38 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_commutators'
39
40! *** Public subroutines ***
41
42 PUBLIC :: build_com_hr_matrix
43
44CONTAINS
45
46! **************************************************************************************************
47!> \brief Calculation of the [H,r] commutators matrices over Cartesian Gaussian functions.
48!> \param qs_env ...
49!> \param matrix_hr ...
50!> \date 26.07.2016
51!> \par History
52!> \author JGH
53!> \version 1.0
54! **************************************************************************************************
55 SUBROUTINE build_com_hr_matrix(qs_env, matrix_hr)
56
57 TYPE(qs_environment_type), POINTER :: qs_env
58 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
59 POINTER :: matrix_hr
60
61 CHARACTER(len=*), PARAMETER :: routinen = 'build_com_hr_matrix'
62
63 INTEGER :: handle, ir
64 REAL(kind=dp) :: eps_ppnl
65 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
66 TYPE(dft_control_type), POINTER :: dft_control
67 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
68 POINTER :: sab_orb, sap_ppnl
69 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
70
71 CALL timeset(routinen, handle)
72
73 NULLIFY (sab_orb, sap_ppnl)
74 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, sap_ppnl=sap_ppnl)
75 !
76 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, dft_control=dft_control)
77 eps_ppnl = dft_control%qs_control%eps_ppnl
78 !
79 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
80 cpassert(.NOT. ASSOCIATED(matrix_hr))
81 CALL dbcsr_allocate_matrix_set(matrix_hr, 3)
82 DO ir = 1, 3
83 ALLOCATE (matrix_hr(ir)%matrix)
84 CALL dbcsr_create(matrix_hr(ir)%matrix, template=matrix_s(1, 1)%matrix, &
85 name="COMMUTATOR")
86 CALL cp_dbcsr_alloc_block_from_nbl(matrix_hr(ir)%matrix, sab_orb)
87 CALL dbcsr_set(matrix_hr(ir)%matrix, 0.0_dp)
88 END DO
89
90 CALL build_com_tr_matrix(matrix_hr, qs_kind_set, "ORB", sab_orb)
91 CALL build_com_rpnl(matrix_hr, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl)
92
93 CALL timestop(handle)
94
95 END SUBROUTINE build_com_hr_matrix
96
97END MODULE qs_commutators
98
Calculation of commutator of kinetic energy and position operator.
subroutine, public build_com_tr_matrix(matrix_tr, qs_kind_set, basis_type, sab_nl)
Calculation of commutator [T,r] over Cartesian Gaussian functions.
Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> ...
subroutine, public build_com_rpnl(matrix_rv, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl)
...
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
DBCSR operations in CP2K.
Defines the basic variable types.
Definition kinds.F:23
integer, parameter, public dp
Definition kinds.F:34
Calculation of commutator [H,r] matrices.
subroutine, public build_com_hr_matrix(qs_env, matrix_hr)
Calculation of the [H,r] commutators matrices over Cartesian Gaussian functions.
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Define the quickstep kind type and their sub types.
Define the neighbor list data types and the corresponding functionality.
Provides all information about a quickstep kind.