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atomic_charges.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief simple routine to print charges for all atomic charge methods
10!> (currently mulliken, lowdin and ddapc)
11!> \par History
12!> Joost VandeVondele [2006.03]
13! **************************************************************************************************
14MODULE atomic_charges
15 USE atomic_kind_types, ONLY: get_atomic_kind
16 USE kinds, ONLY: dp
17 USE particle_types, ONLY: particle_type
18 USE qs_kind_types, ONLY: get_qs_kind,&
19 qs_kind_type
20#include "./base/base_uses.f90"
21
22 IMPLICIT NONE
23
24 PRIVATE
25
26 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atomic_charges'
27
28 PUBLIC :: print_atomic_charges, print_bond_orders
29
30CONTAINS
31
32! **************************************************************************************************
33!> \brief generates a unified output format for atomic charges
34!> \param particle_set ...
35!> \param qs_kind_set ...
36!> \param scr ...
37!> \param title ...
38!> \param electronic_charges (natom,nspin), the number of electrons of (so positive) per spin
39!> if (nspin==1) it is the sum of alpha and beta electrons
40!> \param atomic_charges truly the atomic charge (taking Z into account, atoms negative, no spin)
41!> \par History
42!> 03.2006 created [Joost VandeVondele]
43!> \note
44!> charges are computed per spin in the LSD case
45! **************************************************************************************************
46 SUBROUTINE print_atomic_charges(particle_set, qs_kind_set, scr, title, electronic_charges, &
47 atomic_charges)
48
49 TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
50 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN) :: qs_kind_set
51 INTEGER, INTENT(IN) :: scr
52 CHARACTER(LEN=*), INTENT(IN) :: title
53 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
54 OPTIONAL :: electronic_charges
55 REAL(kind=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: atomic_charges
56
57 CHARACTER(len=*), PARAMETER :: routinen = 'print_atomic_charges'
58
59 CHARACTER(LEN=2) :: element_symbol
60 INTEGER :: handle, iatom, ikind, natom, nspin
61 REAL(kind=dp) :: total_charge, zeff
62
63 CALL timeset(routinen, handle)
64
65 IF (PRESENT(electronic_charges)) THEN
66 nspin = SIZE(electronic_charges, 2)
67 natom = SIZE(electronic_charges, 1)
68 ELSE
69 cpassert(PRESENT(atomic_charges))
70 natom = SIZE(atomic_charges, 1)
71 nspin = 0
72 END IF
73
74 IF (scr > 0) THEN
75 IF (SIZE(particle_set) /= natom) THEN
76 cpabort("Unexpected number of atoms/charges")
77 END IF
78 WRITE (scr, '(T2,A)') title
79 SELECT CASE (nspin)
80 CASE (0, 1)
81 IF (title == "RESP charges:") THEN
82 WRITE (scr, '(A)') " Type | Atom | Charge"
83 ELSE
84 WRITE (scr, '(A)') " Atom | Charge"
85 END IF
86 CASE DEFAULT
87 WRITE (scr, '(A)') " Atom | Charge | Spin diff charge"
88 END SELECT
89 total_charge = 0.0_dp
90 !WRITE (scr, '(A)') ""
91 DO iatom = 1, natom
92 CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
93 element_symbol=element_symbol, kind_number=ikind)
94 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
95
96 SELECT CASE (nspin)
97 CASE (0)
98 IF (title == "RESP charges:") THEN
99 WRITE (scr, '(T3,A4,2X,I6,A2,A2,F12.6)') "RESP", iatom, " ", element_symbol, atomic_charges(iatom)
100 total_charge = total_charge + atomic_charges(iatom)
101 ELSE
102 WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, atomic_charges(iatom)
103 total_charge = total_charge + atomic_charges(iatom)
104 END IF
105 CASE (1)
106 WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, zeff - electronic_charges(iatom, 1)
107 total_charge = total_charge + zeff - electronic_charges(iatom, 1)
108 CASE DEFAULT
109 WRITE (scr, '(I6,A2,A2,2F12.6)') iatom, " ", element_symbol, &
110 zeff - (electronic_charges(iatom, 1) + electronic_charges(iatom, 2)), &
111 (electronic_charges(iatom, 1) - electronic_charges(iatom, 2))
112 total_charge = total_charge + zeff - (electronic_charges(iatom, 1) + electronic_charges(iatom, 2))
113 END SELECT
114 END DO
115 IF (title == "RESP charges:") THEN
116 WRITE (scr, '(A,F10.6)') " Total ", total_charge
117 ELSE
118 WRITE (scr, '(A,F10.6)') " Total ", total_charge
119 END IF
120 WRITE (scr, '(A)') ""
121 END IF
122
123 CALL timestop(handle)
124
125 END SUBROUTINE print_atomic_charges
126
127! **************************************************************************************************
128!> \brief ...
129!> \param particle_set ...
130!> \param qs_kind_set ...
131!> \param scr ...
132!> \param charge ...
133!> \param dipole ...
134!> \param quadrupole ...
135! **************************************************************************************************
136 SUBROUTINE print_multipoles(particle_set, qs_kind_set, scr, charge, dipole, quadrupole)
137
138 TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
139 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN) :: qs_kind_set
140 INTEGER, INTENT(IN) :: scr
141 REAL(kind=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: charge
142 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
143 OPTIONAL :: dipole
144 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN), &
145 OPTIONAL :: quadrupole
146
147 CHARACTER(len=*), PARAMETER :: routinen = 'print_multipoles'
148
149 CHARACTER(LEN=2) :: element_symbol
150 INTEGER :: handle, i, iatom, ikind, natom
151 REAL(kind=dp) :: zeff
152
153 CALL timeset(routinen, handle)
154
155 natom = 0
156 IF (PRESENT(charge)) THEN
157 natom = SIZE(charge)
158 END IF
159
160 IF (scr > 0) THEN
161
162 WRITE (scr, '(T2,A)') 'multipoles:'
163
164 DO iatom = 1, natom
165 CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
166 element_symbol=element_symbol, kind_number=ikind)
167 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
168
169 WRITE (scr, '(a,i5)') ' iatom= ', iatom
170 WRITE (scr, '(a,a2)') ' element_symbol= ', element_symbol
171 WRITE (scr, '(a,f20.10)') ' zeff= ', zeff
172
173 WRITE (scr, '(a, f20.10)') 'charge = ', charge(iatom)
174 WRITE (scr, '(a,3f20.10)') 'dipole = ', dipole(:, iatom)
175 WRITE (scr, '(a)') 'quadrupole = '
176 DO i = 1, 3
177 WRITE (scr, '(3f20.10)') quadrupole(i, :, iatom)
178 END DO
179
180 END DO
181 WRITE (scr, '(A)') ""
182 END IF
183
184 CALL timestop(handle)
185
186 END SUBROUTINE print_multipoles
187
188! **************************************************************************************************
189!> \brief Print Mayer bond orders
190!> \param particle_set ...
191!> \param scr ...
192!> \param bond_orders (natom,natom)
193!> \par History
194!> 12.2016 created [JGH]
195! **************************************************************************************************
196 SUBROUTINE print_bond_orders(particle_set, scr, bond_orders)
197
198 TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
199 INTEGER, INTENT(IN) :: scr
200 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: bond_orders
201
202 CHARACTER(LEN=2) :: el1, el2
203 INTEGER :: iatom, jatom, natom
204
205 IF (scr > 0) THEN
206 natom = SIZE(bond_orders, 1)
207 IF (SIZE(particle_set) /= natom) THEN
208 cpabort("Unexpected number of atoms/charges")
209 END IF
210 WRITE (scr, '(/,T2,A)') "Mayer Bond Orders"
211 WRITE (scr, '(T2,A,T20,A,T40,A)') " Type Atom 1 ", " Type Atom 2 ", " Bond Order "
212 DO iatom = 1, natom
213 CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=el1)
214 DO jatom = iatom + 1, natom
215 CALL get_atomic_kind(atomic_kind=particle_set(jatom)%atomic_kind, element_symbol=el2)
216 IF (bond_orders(iatom, jatom) > 0.1_dp) THEN
217 WRITE (scr, '(T6,A2,I6,T24,A2,I6,T40,F12.6)') el1, iatom, el2, jatom, bond_orders(iatom, jatom)
218 END IF
219 END DO
220 END DO
221 END IF
222
223 END SUBROUTINE print_bond_orders
224
225END MODULE atomic_charges
atomic_charges
simple routine to print charges for all atomic charge methods (currently mulliken,...
Definition atomic_charges.F:14
atomic_charges::print_bond_orders
subroutine, public print_bond_orders(particle_set, scr, bond_orders)
Print Mayer bond orders.
Definition atomic_charges.F:197
atomic_charges::print_atomic_charges
subroutine, public print_atomic_charges(particle_set, qs_kind_set, scr, title, electronic_charges, atomic_charges)
generates a unified output format for atomic charges
Definition atomic_charges.F:48
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
particle_types::particle_type
Definition particle_types.F:35
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171