forked from cp2k/cp2k
-
Notifications
You must be signed in to change notification settings - Fork 0
/
atomic_charges.F
225 lines (189 loc) · 9.66 KB
/
atomic_charges.F
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief simple routine to print charges for all atomic charge methods
!> (currently mulliken, lowdin and ddapc)
!> \par History
!> Joost VandeVondele [2006.03]
! **************************************************************************************************
MODULE atomic_charges
USE atomic_kind_types, ONLY: get_atomic_kind
USE kinds, ONLY: dp
USE particle_types, ONLY: particle_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atomic_charges'
PUBLIC :: print_atomic_charges, print_bond_orders
CONTAINS
! **************************************************************************************************
!> \brief generates a unified output format for atomic charges
!> \param particle_set ...
!> \param qs_kind_set ...
!> \param scr ...
!> \param title ...
!> \param electronic_charges (natom,nspin), the number of electrons of (so positive) per spin
!> if (nspin==1) it is the sum of alpha and beta electrons
!> \param atomic_charges truly the atomic charge (taking Z into account, atoms negative, no spin)
!> \par History
!> 03.2006 created [Joost VandeVondele]
!> \note
!> charges are computed per spin in the LSD case
! **************************************************************************************************
SUBROUTINE print_atomic_charges(particle_set, qs_kind_set, scr, title, electronic_charges, &
atomic_charges)
TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
TYPE(qs_kind_type), DIMENSION(:), INTENT(IN) :: qs_kind_set
INTEGER, INTENT(IN) :: scr
CHARACTER(LEN=*), INTENT(IN) :: title
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: electronic_charges
REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: atomic_charges
CHARACTER(len=*), PARAMETER :: routineN = 'print_atomic_charges'
CHARACTER(LEN=2) :: element_symbol
INTEGER :: handle, iatom, ikind, natom, nspin
REAL(KIND=dp) :: total_charge, zeff
CALL timeset(routineN, handle)
IF (PRESENT(electronic_charges)) THEN
nspin = SIZE(electronic_charges, 2)
natom = SIZE(electronic_charges, 1)
ELSE
CPASSERT(PRESENT(atomic_charges))
natom = SIZE(atomic_charges, 1)
nspin = 0
END IF
IF (scr > 0) THEN
IF (SIZE(particle_set) /= natom) THEN
CPABORT("Unexpected number of atoms/charges")
END IF
WRITE (scr, '(T2,A)') title
SELECT CASE (nspin)
CASE (0, 1)
IF (title == "RESP charges:") THEN
WRITE (scr, '(A)') " Type | Atom | Charge"
ELSE
WRITE (scr, '(A)') " Atom | Charge"
END IF
CASE DEFAULT
WRITE (scr, '(A)') " Atom | Charge | Spin diff charge"
END SELECT
total_charge = 0.0_dp
!WRITE (scr, '(A)') ""
DO iatom = 1, natom
CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
element_symbol=element_symbol, kind_number=ikind)
CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
SELECT CASE (nspin)
CASE (0)
IF (title == "RESP charges:") THEN
WRITE (scr, '(T3,A4,2X,I6,A2,A2,F12.6)') "RESP", iatom, " ", element_symbol, atomic_charges(iatom)
total_charge = total_charge + atomic_charges(iatom)
ELSE
WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, atomic_charges(iatom)
total_charge = total_charge + atomic_charges(iatom)
END IF
CASE (1)
WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, zeff - electronic_charges(iatom, 1)
total_charge = total_charge + zeff - electronic_charges(iatom, 1)
CASE DEFAULT
WRITE (scr, '(I6,A2,A2,2F12.6)') iatom, " ", element_symbol, &
zeff - (electronic_charges(iatom, 1) + electronic_charges(iatom, 2)), &
(electronic_charges(iatom, 1) - electronic_charges(iatom, 2))
total_charge = total_charge + zeff - (electronic_charges(iatom, 1) + electronic_charges(iatom, 2))
END SELECT
END DO
IF (title == "RESP charges:") THEN
WRITE (scr, '(A,F10.6)') " Total ", total_charge
ELSE
WRITE (scr, '(A,F10.6)') " Total ", total_charge
END IF
WRITE (scr, '(A)') ""
END IF
CALL timestop(handle)
END SUBROUTINE print_atomic_charges
! **************************************************************************************************
!> \brief ...
!> \param particle_set ...
!> \param qs_kind_set ...
!> \param scr ...
!> \param charge ...
!> \param dipole ...
!> \param quadrupole ...
! **************************************************************************************************
SUBROUTINE print_multipoles(particle_set, qs_kind_set, scr, charge, dipole, quadrupole)
TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
TYPE(qs_kind_type), DIMENSION(:), INTENT(IN) :: qs_kind_set
INTEGER, INTENT(IN) :: scr
REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: charge
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: dipole
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN), &
OPTIONAL :: quadrupole
CHARACTER(len=*), PARAMETER :: routineN = 'print_multipoles'
CHARACTER(LEN=2) :: element_symbol
INTEGER :: handle, i, iatom, ikind, natom
REAL(KIND=dp) :: zeff
CALL timeset(routineN, handle)
natom = 0
IF (PRESENT(charge)) THEN
natom = SIZE(charge)
END IF
IF (scr > 0) THEN
WRITE (scr, '(T2,A)') 'multipoles:'
DO iatom = 1, natom
CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
element_symbol=element_symbol, kind_number=ikind)
CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
WRITE (scr, '(a,i5)') ' iatom= ', iatom
WRITE (scr, '(a,a2)') ' element_symbol= ', element_symbol
WRITE (scr, '(a,f20.10)') ' zeff= ', zeff
WRITE (scr, '(a, f20.10)') 'charge = ', charge(iatom)
WRITE (scr, '(a,3f20.10)') 'dipole = ', dipole(:, iatom)
WRITE (scr, '(a)') 'quadrupole = '
DO i = 1, 3
WRITE (scr, '(3f20.10)') quadrupole(i, :, iatom)
END DO
END DO
WRITE (scr, '(A)') ""
END IF
CALL timestop(handle)
END SUBROUTINE print_multipoles
! **************************************************************************************************
!> \brief Print Mayer bond orders
!> \param particle_set ...
!> \param scr ...
!> \param bond_orders (natom,natom)
!> \par History
!> 12.2016 created [JGH]
! **************************************************************************************************
SUBROUTINE print_bond_orders(particle_set, scr, bond_orders)
TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
INTEGER, INTENT(IN) :: scr
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: bond_orders
CHARACTER(LEN=2) :: el1, el2
INTEGER :: iatom, jatom, natom
IF (scr > 0) THEN
natom = SIZE(bond_orders, 1)
IF (SIZE(particle_set) /= natom) THEN
CPABORT("Unexpected number of atoms/charges")
END IF
WRITE (scr, '(/,T2,A)') "Mayer Bond Orders"
WRITE (scr, '(T2,A,T20,A,T40,A)') " Type Atom 1 ", " Type Atom 2 ", " Bond Order "
DO iatom = 1, natom
CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=el1)
DO jatom = iatom + 1, natom
CALL get_atomic_kind(atomic_kind=particle_set(jatom)%atomic_kind, element_symbol=el2)
IF (bond_orders(iatom, jatom) > 0.1_dp) THEN
WRITE (scr, '(T6,A2,I6,T24,A2,I6,T40,F12.6)') el1, iatom, el2, jatom, bond_orders(iatom, jatom)
END IF
END DO
END DO
END IF
END SUBROUTINE print_bond_orders
END MODULE atomic_charges