TABLE OF CONTENTS

ABINIT/pbc_lotf [ Modules ]

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NAME

 pbc_lotf

FUNCTION

COPYRIGHT

 Copyright (C) 2005-2024 ABINIT group (MMancini)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .

SOURCE

15 #if defined HAVE_CONFIG_H
16 #include "config.h"
17 #endif
18 
19 #include "abi_common.h"
20 
21 module pbc_lotf
22 
23  use defs_basis
24 
25  implicit none
26  private
27 
28  real(dp),private :: aa(3,3),bb(3,3)
29  real(dp),public :: rd(3)  ! these are pbc output
30  real(dp),public  :: r2  ! these are pbc output
31 
32  public ::           &
33    dist_pbc,         &
34    pbc_init,         &
35    pbc_aa_contract,  &
36    pbc_bb_contract,  &
37    pbc_bb_proj
38 
39  private ::          &
40    vecp
41 
42 
43  interface dist_pbc
44    module procedure dist_pbc_ext
45    module procedure dist_pbc_int
46  end interface dist_pbc
47 
48 contains

pbc/dist_pbc_ext [ Functions ]

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NAME

 dist_pbc_ext

FUNCTION

INPUTS

SOURCE

183  subroutine dist_pbc_ext(RI,RJ,r2,RD)
184   ! ONLY aa AND bb MATRICES ARE USED IN THIS VERSION
185   implicit none
186 
187   !Arguments ------------------------
188   real(dp),intent(out) :: r2
189   real(dp),intent(in),dimension(3) :: RI, RJ
190   real(dp),intent(out),dimension(3) :: RD
191   !Local ---------------------------
192   integer :: ii
193   real(dp),dimension(3) :: rad, radi
194 
195 ! *************************************************************************
196 
197   !--at These are cartesian:
198   rad = RI - RJ
199 
200   !--at These are monoclinic:
201   radi(:) = matmul(rad,bb)
202 
203   do ii=1,3
204     if(radi(ii) < -half) then
205       rad = rad + aa(:,ii)
206     elseif(radi(ii) > half) then
207       rad = rad - aa(:,ii)
208     endif
209   enddo
210 
211   r2 = dot_product(rad,rad)
212   RD = rad
213  end subroutine dist_pbc_ext

pbc/dist_pbc_int [ Functions ]

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NAME

 dist_pbc_int

FUNCTION

INPUTS

SOURCE

226  subroutine dist_pbc_int(RI,RJ)
227   ! ONLY aa AND bb MATRICES ARE USED IN THIS VERSION
228   implicit none
229 
230   !Arguments ------------------------
231   real(dp),intent(in),dimension(3) :: RI, RJ
232   !Local ---------------------------
233   integer :: ii
234   real(dp),dimension(3) :: rad, radi
235 
236 ! *************************************************************************
237 
238   !--at These are cartesian:
239   rad = RI - RJ
240 
241   !--at These are monoclinic:
242   radi(:) = matmul(rad,bb)
243 
244   do ii=1,3
245     if(radi(ii) < -half) then
246       rad = rad + aa(:,ii)
247     elseif(radi(ii) > half) then
248       rad = rad - aa(:,ii)
249     endif
250   enddo
251 
252   r2 = dot_product(rad,rad)
253   RD = rad
254  end subroutine dist_pbc_int
255 
256 end module pbc_lotf

pbc_lotf/pbc_aa_contract [ Functions ]

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NAME

 pbc_aa_contract

FUNCTION

  Compute the contraction of aa

INPUTS

SOURCE

113  function pbc_aa_contract()
114 
115   implicit none
116 
117   !Arguments ------------------------
118   real(dp) :: pbc_aa_contract(3)
119   pbc_aa_contract = sqrt(sum(aa(:,:)**two,dim=1))
120   return
121  end function pbc_aa_contract

pbc_lotf/pbc_bb_contract [ Functions ]

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NAME

 pbc_bb_contract

FUNCTION

  Compute the contraction of bb

INPUTS

SOURCE

134  function pbc_bb_contract()
135 
136   implicit none
137 
138   !Arguments ------------------------
139   real(dp) :: pbc_bb_contract(3)
140 
141 ! *************************************************************************
142 
143   pbc_bb_contract = sqrt(sum(bb(:,:)**two,dim=1))
144   return
145  end function pbc_bb_contract

pbc_lotf/pbc_bb_proj [ Functions ]

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NAME

 pbc_bb_proj

FUNCTION

  Compute the application of a vector on bb

INPUTS

  vi(3)=real vector

SOURCE

159  function pbc_bb_proj(vi)
160 
161   implicit none
162 
163   !Arguments ------------------------
164   real(dp),intent(in) :: vi(3)
165   real(dp) :: pbc_bb_proj(3)
166 
167 ! *************************************************************************
168 
169   pbc_bb_proj = matmul(vi,bb)
170   return
171  end function pbc_bb_proj

pbc_lotf/pbc_init [ Functions ]

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NAME

 pbc_init

FUNCTION

INPUTS

SOURCE

83  subroutine pbc_init(rprimd)
84 
85   implicit none
86 
87   !Arguments ------------------------
88   real(dp),intent(in) :: rprimd(3,3)
89   !Local ---------------------------
90   real(dp) :: avol
91 
92   aa(:,:) =  rprimd(:,:)
93   call vecp(aa(1,2),aa(1,3),bb(1,1))     !--b^c
94   call vecp(aa(1,3),aa(1,1),bb(1,2))     !--c^a
95   call vecp(aa(1,1),aa(1,2),bb(1,3))     !--a^b
96   avol = dot_product(aa(:,3),bb(:,3))    !--c.(a^b)
97 
98   bb   = (one/avol)*bb
99  end subroutine pbc_init

pbc_lotf/vecp [ Functions ]

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NAME

 vecp

FUNCTION

INPUTS

SOURCE

60  subroutine vecp(a,b,c)
61 
62   real(dp),intent(in) :: a(3),b(3)
63   real(dp),intent(out) :: c(3)
64 
65 ! *************************************************************************
66 
67   c(1) = a(2) * b(3) - b(2) * a(3)
68   c(2) = a(3) * b(1) - b(3) * a(1)
69   c(3) = a(1) * b(2) - b(1) * a(2)
70  end subroutine vecp