Line data Source code
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 : ! **************************************************************************************************
14 : MODULE 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 :
34 : CONTAINS
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 2896 : 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 2896 : 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 2896 : IF (iounit > 0) THEN
55 1448 : CALL get_qs_env(qs_env=qs_env, energy=energy, dft_control=dft_control)
56 1448 : IF (qs_env%harris_method) THEN
57 22 : CPASSERT(.NOT. dft_control%qs_control%gapw)
58 22 : CPASSERT(.NOT. dft_control%qs_control%gapw_xc)
59 :
60 22 : CALL get_qs_env(qs_env=qs_env, rho=rho, qs_charges=qs_charges)
61 22 : CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
62 : WRITE (UNIT=iounit, FMT="(/,(T3,A,T41,2F20.10))") &
63 22 : "Electronic density on regular grids: ", &
64 51 : SUM(tot_rho_r), &
65 51 : SUM(tot_rho_r) + nelectron_total, &
66 22 : "Core density on regular grids:", &
67 22 : qs_charges%total_rho_core_rspace, &
68 44 : qs_charges%total_rho_core_rspace - REAL(nelectron_total + dft_control%charge, dp)
69 : WRITE (UNIT=iounit, FMT="(T3,A,T41,F20.10)") &
70 22 : "Total charge density on r-space grids: ", &
71 : SUM(tot_rho_r) + &
72 51 : qs_charges%total_rho_core_rspace, &
73 22 : "Total charge density g-space grids: ", &
74 44 : qs_charges%total_rho_gspace
75 :
76 : WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
77 22 : "Diagonalization", "Time:", tdiag, energy%band
78 :
79 : WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
80 22 : "Core Hamiltonian energy: ", energy%core, &
81 22 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
82 22 : "Self energy of the core charge distribution: ", energy%core_self, &
83 22 : "Hartree energy: ", energy%hartree, &
84 44 : "Exchange-correlation energy: ", energy%exc
85 22 : IF (energy%dispersion /= 0.0_dp) THEN
86 : WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
87 22 : "Dispersion energy: ", energy%dispersion
88 : END IF
89 22 : IF (energy%gcp /= 0.0_dp) THEN
90 : WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
91 0 : "gCP energy: ", energy%gcp
92 : END IF
93 22 : IF (energy%efield /= 0.0_dp) THEN
94 : WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
95 0 : "Electric field interaction energy: ", energy%efield
96 : END IF
97 :
98 1426 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
99 0 : CPABORT("NONSCF not available")
100 1426 : ELSE IF (dft_control%qs_control%dftb) THEN
101 439 : CPASSERT(energy%dftb3 == 0.0_dp)
102 439 : energy%total = energy%total + energy%band + energy%qmmm_el
103 : WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
104 439 : "Diagonalization", "Time:", tdiag, energy%total
105 : WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
106 439 : "Core Hamiltonian energy: ", energy%core, &
107 439 : "Repulsive potential energy: ", energy%repulsive, &
108 878 : "Dispersion energy: ", energy%dispersion
109 439 : IF (energy%efield /= 0.0_dp) THEN
110 : WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
111 0 : "Electric field interaction energy: ", energy%efield
112 : END IF
113 987 : ELSE IF (dft_control%qs_control%xtb) THEN
114 987 : energy%total = energy%total + energy%band + energy%qmmm_el
115 : WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
116 987 : "Diagonalization", "Time:", tdiag, energy%total
117 987 : CPASSERT(dft_control%qs_control%xtb_control%gfn_type == 0)
118 : WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
119 987 : "Core Hamiltonian energy: ", energy%core, &
120 987 : "Repulsive potential energy: ", energy%repulsive, &
121 987 : "SRB Correction energy: ", energy%srb, &
122 987 : "Charge equilibration energy: ", energy%eeq, &
123 1974 : "Dispersion energy: ", energy%dispersion
124 987 : IF (dft_control%qs_control%xtb_control%do_nonbonded) THEN
125 : WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
126 0 : "Correction for nonbonded interactions: ", energy%xtb_nonbonded
127 : END IF
128 987 : IF (energy%efield /= 0.0_dp) THEN
129 : WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
130 116 : "Electric field interaction energy: ", energy%efield
131 : END IF
132 : ELSE
133 0 : CPABORT("NONSCF not available")
134 : END IF
135 1448 : IF (dft_control%smear) THEN
136 : WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
137 548 : "Electronic entropic energy:", energy%kTS
138 : WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
139 548 : "Fermi energy:", energy%efermi
140 : END IF
141 1448 : IF (energy%qmmm_el /= 0.0_dp) THEN
142 : WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
143 167 : "QM/MM Electrostatic energy: ", energy%qmmm_el
144 167 : IF (qs_env%qmmm_env_qm%image_charge) THEN
145 : WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
146 0 : "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 1448 : "Total energy: ", energy%total
152 :
153 1448 : CALL m_flush(iounit)
154 : END IF
155 :
156 2896 : END SUBROUTINE qs_nonscf_print_summary
157 :
158 : END MODULE qs_nonscf_utils
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