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qs_nonscf_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for Quickstep NON-SCF run.
10!> \par History
11!> - initial setup [JGH, 2024]
12!> \author JGH (13.05.2024)
13! **************************************************************************************************
14MODULE qs_nonscf_utils
15 USE cp_control_types, ONLY: dft_control_type
16 USE kinds, ONLY: dp
17 USE machine, ONLY: m_flush
18 USE qs_charges_types, ONLY: qs_charges_type
19 USE qs_energy_types, ONLY: qs_energy_type
20 USE qs_environment_types, ONLY: get_qs_env,&
21 qs_environment_type
22 USE qs_rho_types, ONLY: qs_rho_get,&
23 qs_rho_type
24#include "./base/base_uses.f90"
25
26 IMPLICIT NONE
27
28 PRIVATE
29
30 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_nonscf_utils'
31
32 PUBLIC :: qs_nonscf_print_summary
33
34CONTAINS
35
36! **************************************************************************************************
37!> \brief writes a summary of information after diagonalization
38!> \param qs_env ...
39!> \param tdiag ...
40!> \param nelectron_total ...
41!> \param iounit ...
42! **************************************************************************************************
43 SUBROUTINE qs_nonscf_print_summary(qs_env, tdiag, nelectron_total, iounit)
44 TYPE(qs_environment_type), POINTER :: qs_env
45 REAL(kind=dp), INTENT(IN) :: tdiag
46 INTEGER, INTENT(IN) :: nelectron_total, iounit
47
48 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
49 TYPE(dft_control_type), POINTER :: dft_control
50 TYPE(qs_charges_type), POINTER :: qs_charges
51 TYPE(qs_energy_type), POINTER :: energy
52 TYPE(qs_rho_type), POINTER :: rho
53
54 IF (iounit > 0) THEN
55 CALL get_qs_env(qs_env=qs_env, energy=energy, dft_control=dft_control)
56 IF (qs_env%harris_method) THEN
57 cpassert(.NOT. dft_control%qs_control%gapw)
58 cpassert(.NOT. dft_control%qs_control%gapw_xc)
59
60 CALL get_qs_env(qs_env=qs_env, rho=rho, qs_charges=qs_charges)
61 CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
62 WRITE (unit=iounit, fmt="(/,(T3,A,T41,2F20.10))") &
63 "Electronic density on regular grids: ", &
64 sum(tot_rho_r), &
65 sum(tot_rho_r) + nelectron_total, &
66 "Core density on regular grids:", &
67 qs_charges%total_rho_core_rspace, &
68 qs_charges%total_rho_core_rspace - real(nelectron_total + dft_control%charge, dp)
69 WRITE (unit=iounit, fmt="(T3,A,T41,F20.10)") &
70 "Total charge density on r-space grids: ", &
71 sum(tot_rho_r) + &
72 qs_charges%total_rho_core_rspace, &
73 "Total charge density g-space grids: ", &
74 qs_charges%total_rho_gspace
75
76 WRITE (unit=iounit, fmt="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
77 "Diagonalization", "Time:", tdiag, energy%band
78
79 WRITE (unit=iounit, fmt="((T3,A,T56,F25.14))") &
80 "Core Hamiltonian energy: ", energy%core, &
81 "Overlap energy of the core charge distribution:", energy%core_overlap, &
82 "Self energy of the core charge distribution: ", energy%core_self, &
83 "Hartree energy: ", energy%hartree, &
84 "Exchange-correlation energy: ", energy%exc
85 IF (energy%dispersion /= 0.0_dp) THEN
86 WRITE (unit=iounit, fmt="(T3,A,T56,F25.14)") &
87 "Dispersion energy: ", energy%dispersion
88 END IF
89 IF (energy%gcp /= 0.0_dp) THEN
90 WRITE (unit=iounit, fmt="(T3,A,T56,F25.14)") &
91 "gCP energy: ", energy%gcp
92 END IF
93 IF (energy%efield /= 0.0_dp) THEN
94 WRITE (unit=iounit, fmt="(T3,A,T56,F25.14)") &
95 "Electric field interaction energy: ", energy%efield
96 END IF
97
98 ELSE IF (dft_control%qs_control%semi_empirical) THEN
99 cpabort("NONSCF not available")
100 ELSE IF (dft_control%qs_control%dftb) THEN
101 cpassert(energy%dftb3 == 0.0_dp)
102 energy%total = energy%total + energy%band + energy%qmmm_el
103 WRITE (unit=iounit, fmt="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
104 "Diagonalization", "Time:", tdiag, energy%total
105 WRITE (unit=iounit, fmt="((T3,A,T56,F25.14))") &
106 "Core Hamiltonian energy: ", energy%core, &
107 "Repulsive potential energy: ", energy%repulsive, &
108 "Dispersion energy: ", energy%dispersion
109 IF (energy%efield /= 0.0_dp) THEN
110 WRITE (unit=iounit, fmt="(T3,A,T56,F25.14)") &
111 "Electric field interaction energy: ", energy%efield
112 END IF
113 ELSE IF (dft_control%qs_control%xtb) THEN
114 energy%total = energy%total + energy%band + energy%qmmm_el
115 WRITE (unit=iounit, fmt="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
116 "Diagonalization", "Time:", tdiag, energy%total
117 cpassert(dft_control%qs_control%xtb_control%gfn_type == 0)
118 WRITE (unit=iounit, fmt="((T3,A,T56,F25.14))") &
119 "Core Hamiltonian energy: ", energy%core, &
120 "Repulsive potential energy: ", energy%repulsive, &
121 "SRB Correction energy: ", energy%srb, &
122 "Charge equilibration energy: ", energy%eeq, &
123 "Dispersion energy: ", energy%dispersion
124 IF (dft_control%qs_control%xtb_control%do_nonbonded) THEN
125 WRITE (unit=iounit, fmt="(T3,A,T56,F25.14)") &
126 "Correction for nonbonded interactions: ", energy%xtb_nonbonded
127 END IF
128 IF (energy%efield /= 0.0_dp) THEN
129 WRITE (unit=iounit, fmt="(T3,A,T56,F25.14)") &
130 "Electric field interaction energy: ", energy%efield
131 END IF
132 ELSE
133 cpabort("NONSCF not available")
134 END IF
135 IF (dft_control%smear) THEN
136 WRITE (unit=iounit, fmt="((T3,A,T56,F25.14))") &
137 "Electronic entropic energy:", energy%kTS
138 WRITE (unit=iounit, fmt="((T3,A,T56,F25.14))") &
139 "Fermi energy:", energy%efermi
140 END IF
141 IF (energy%qmmm_el /= 0.0_dp) THEN
142 WRITE (unit=iounit, fmt="(T3,A,T56,F25.14)") &
143 "QM/MM Electrostatic energy: ", energy%qmmm_el
144 IF (qs_env%qmmm_env_qm%image_charge) THEN
145 WRITE (unit=iounit, fmt="(T3,A,T56,F25.14)") &
146 "QM/MM image charge energy: ", energy%image_charge
147 END IF
148 END IF
149
150 WRITE (unit=iounit, fmt="(/,(T3,A,T56,F25.14))") &
151 "Total energy: ", energy%total
152
153 CALL m_flush(iounit)
154 END IF
155
156 END SUBROUTINE qs_nonscf_print_summary
157
158END MODULE qs_nonscf_utils
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:124
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
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, mimic, 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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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, matrix_vhxc, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:534
qs_nonscf_utils
Routines for Quickstep NON-SCF run.
Definition qs_nonscf_utils.F:14
qs_nonscf_utils::qs_nonscf_print_summary
subroutine, public qs_nonscf_print_summary(qs_env, tdiag, nelectron_total, iounit)
writes a summary of information after diagonalization
Definition qs_nonscf_utils.F:44
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
cp_control_types::dft_control_type
Definition cp_control_types.F:757
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62