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symm_epe.f90
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symm_epe.f90
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!
! ParaGauss, a program package for high-performance computations of
! molecular systems
!
! Copyright (C) 2014 T. Belling, T. Grauschopf, S. Krüger,
! F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer,
! A. Hu, A. V. Matveev, A. V. Shor, M. S. K. Fuchs-Rohr, K. M. Neyman,
! D. I. Ganyushin, T. Kerdcharoen, A. Woiterski, A. B. Gordienko,
! S. Majumder, M. H. i Rotllant, R. Ramakrishnan, G. Dixit,
! A. Nikodem, T. Soini, M. Roderus, N. Rösch
!
! This program is free software; you can redistribute it and/or modify
! it under the terms of the GNU General Public License version 2 as
! published by the Free Software Foundation [1].
!
! This program is distributed in the hope that it will be useful, but
! WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
! General Public License for more details.
!
! [1] http://www.gnu.org/licenses/gpl-2.0.html
!
! Please see the accompanying LICENSE file for further information.
!
subroutine symm_epe
! treats EPE centers
#include <def.h>
use datatype
use calc3c_switches
use iounitadmin_module
use ewaldpc_module,ex_pcr_dummy=>ex_pcr
use filename_module
use group_module
use symm_positions
use unique_atom_module
use pointcharge_module
use symm_positions
use type_module, only:IK => i4_kind, RK => r8_kind
use comm, only: comm_rank
implicit none
type(symm_transformation_int) :: point_trafos_pc
! transformations of the symmetry equivalent point charges
type(sub_group) :: local_groups_pc
! local symmetry group of the unique point charges
type(group_coset) :: cosets_pc
! coset of the local symmetry group of the unique point charges
real(RK) :: position(3),position2(3)
type(pointcharge_type), pointer :: pc,pcr
logical:: ex_pcr
real (RK):: e_nuc_pcr,dist
integer(IK):: na,nb,eq_a,pcr_unit,n_gxat,kl
integer(IK):: it_pcr,ii
integer(IK):: i,n,j,n_equal
real(RK), allocatable, dimension(:,:) ::pcs_temp
real(RK), allocatable, dimension(:,:) ::pcc_temp
real(RK),parameter:: small_pcr=5.d-1
real(RK):: min_distepe
! this does not work on Hitachi
! inquire (file= trim(inpfile('epe.pcr')), exist=ex_pcr)
! print*, ' epe.pcr has been found',ex_pcr
! pcr_ex: if(ex_pcr.and.epe_embedding) then
pcr_ex: if(epe_embedding) then
ex_pcr=.true.
ex_pcs=.true.
ex_pcc=.true.
if(ex_pcs) then
pcr_unit=openget_iounit(file=trim(inpfile('epe.pcs')), &
form='FORMATTED',status='old')
read(pcr_unit,*) pcs_N !module variable
if(output_unit > 0) write(output_unit,*) ' Number of EPE shell pcs_N ',pcs_N
allocate(pcs_temp(4,pcs_N),stat=ewa_allocstat(10))
ASSERT(ewa_allocstat(10).eq.0)
ewa_allocstat(10)=1
do i=1,pcs_N
read(pcr_unit,*) pcs_temp(:,i)
enddo ! i=1,pcs_N
call returnclose_iounit(pcr_unit)
endif ! ex_pcs
if(ex_pcc) then
pcr_unit=openget_iounit(trim(inpfile('epe.pcc')), &
form='FORMATTED',status='old')
read(pcr_unit,*) pcc_N !module variable
if(output_unit > 0) write(output_unit,*) ' Number of EPE cores pcc_N ',pcc_N
allocate(pcc_temp(4,pcc_N),stat=ewa_allocstat(11))
ASSERT(ewa_allocstat(11).eq.0)
ewa_allocstat(11)=1
do i=1,pcc_N
read(pcr_unit,*) pcc_temp(:,i)
enddo ! i=1,pcc_N
call returnclose_iounit(pcr_unit)
if(pcc_N.ne.pcs_N) stop 'pcs_n ne pcc_n'
endif ! ex_pcc
nullify(pc)
!first it will be used as ia temp and then as element of array
pcr_unit=openget_iounit(trim(inpfile('epe.pcr')), &
form='FORMATTED',status='old')
read(pcr_unit,*) pcr_N !module variable
DPRINT pcr_N ,'pcr_N read from epe.pcr'
! allocate(pc,pcr_temp(4,pcr_N),pcr_no(pcr_N),psb_ind(pcr_N),stat=ewa_allocstat(9)) !4
allocate(pc,pcr_temp(4,pcr_N),pcr_no(pcr_N),stat=ewa_allocstat(9)) !4
if(ewa_allocstat(9).ne.0) call error_handler("allocate pcr_temp failed")
ewa_allocstat(9)=1 ! pcr_temp pcr_no psb_ind
ewa_allocstat(16)=1 ! pc
! loop over all centers in file and sort out PC which positions coincide
! with the positions of regular atoms
if(output_unit > 0) write(output_unit,*) 'Number of EPE reference points pcr_n ' ,pcr_n
do i=1,pcr_n
! read(pcr_unit,*) pcr_temp(:,i),psb_ind(i)
read(pcr_unit,*) pcr_temp(:,i)
enddo ! i=1,pcr_n
! n_gxat=sum(unique_atoms(1:N_unique_atoms)%N_equal_atoms)
ASSERT(allocated(gxepe_impu))
n_gxat=0
do i=1,N_unique_atoms
if(gxepe_impu(i).ne.0) n_gxat=n_gxat+unique_atoms(i)%N_equal_atoms
enddo
if(output_unit > 0) write(output_unit,*) 'number of atoms in gx-file', n_gxat
do i=1,n_timps
if(gxepe_impu(i).ne.0) n_gxat=n_gxat+unique_timps(i)%n_equal_atoms
enddo
if(output_unit > 0) write(output_unit,*)'number of atoms and n_timps in gx file ',n_gxat
if(.not.ex_gxepe) call error_handler(" file epe.r not found")
kl=0
#if 0 /* no epe centers which would coinside with atoms of cluster */
md:do i=1,pcr_n
do i_ua=1,N_unique_atoms+n_timps
if(gxepe_impu(i_ua).ne.0) then
if(i_ua.gt.N_unique_atoms) then
ua=>unique_timps(i_ua-N_unique_atoms)
else
ua=>unique_atoms(i_ua)
end if
do i_eq=1,ua%N_equal_atoms
if (dot_product( &
gxepe_array(i_ua)%position(:,i_eq)-pcr_temp(1:3,i), &
gxepe_array(i_ua)%position(:,i_eq)-pcr_temp(1:3,i)) &
.lt.small_pcr) then
kl=kl+1
! swap pcr positions
pc%position_first_ec(:)=pcr_temp(1:3,kl)
pc%z=pcr_temp(4,kl)
pc%c=0.0_rk
pcr_temp(1:3,kl)=pcr_temp(1:3,i)
pcr_temp(4,kl)=pcr_temp(4,i)
pcr_temp(1:3,i)=pc%position_first_ec
pcr_temp(4,i)=pc%z
#if 0
index=psb_ind(kl)
psb_ind(kl)=psb_ind(i)
psb_ind(i)=index
#endif
pc%position_first_ec(:)=pcs_temp(1:3,kl)
pc%z=pcs_temp(4,kl)
pc%c=0.0_rk
pcs_temp(1:3,kl)=pcs_temp(1:3,i)
pcs_temp(4,kl)=pcs_temp(4,i)
pcs_temp(1:3,i)=pc%position_first_ec
pcs_temp(4,i)=pc%z
pc%position_first_ec(:)=pcc_temp(1:3,kl)
pc%z=pcc_temp(4,kl)
pc%c=0.0_rk
pcc_temp(1:3,kl)=pcc_temp(1:3,i)
pcc_temp(4,kl)=pcc_temp(4,i)
pcc_temp(1:3,i)=pc%position_first_ec
pcc_temp(4,i)=pc%z
if(kl.eq.n_gxat) exit md
cycle md
endif ! dot_product
enddo ! i_eq=1,ua%N_equal_atoms
endif
enddo ! i_ua=1,N_unique_atoms
enddo md
#endif
n_gxat_pcr=kl
call returnclose_iounit(pcr_unit)
if(output_unit > 0) write(output_unit,*) &
'pcr_n after sorting out PC in atomic positions' ,pcr_n-kl
#if 1 /* check potential of PC */
pc%z=0.0_rk
e_nuc_pcr = 0.0_rk
do nb=kl+1,pcr_n
pc%z=pc%z+pcs_temp(4,nb)+pcc_temp(4,nb)
do na=1,N_unique_atoms
do eq_a=1,unique_atoms(na)%N_equal_atoms
e_nuc_pcr = e_nuc_pcr+pcs_temp(4,nb)*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/ &
sqrt(sum((unique_atoms(na)%position(:,eq_a)-pcs_temp(1:3,nb))**2))
e_nuc_pcr = e_nuc_pcr+pcc_temp(4,nb)*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/ &
sqrt(sum((unique_atoms(na)%position(:,eq_a)-pcc_temp(1:3,nb))**2))
enddo ! eq_a=1,unique_atoms(na)%N_equal_atoms
enddo ! na=1,N_unique_atoms
enddo ! 1,pcr_n
if(output_unit > 0) then
write(output_unit,*) ' Energy of interaction of the EPE centers and '
write(output_unit,*) ' atoms of cluster e_nuc_pcr calculsted with use '
write(output_unit,*) ' use of pcr_temp coordinates and total charge'
write(output_unit,*) ' of the EPE centers Z', e_nuc_pcr,pc%z
DPRINT 'e_nuc_pcr and sum Z', e_nuc_pcr, pc%z
DPRINT 'to be compared with corresp part of ewpc_array'
endif
#endif
#if 1 /* now oder pcr_temp on groups of symm equivalent centers */
i=1+kl
it_pcr=0
pcr_wh: do while(i.le.pcr_n)
pc%position_first_ec(1:3)=pcr_temp(1:3,i)
pc%name='EPE PC '
it_pcr=it_pcr+1
call setup_reorder()
! determine positions of equal atoms
do j=1,n_equal
position2 = MATMUL(ylm_trafos(1)%matrix(:,:,cosets_pc%elements(1,j)),position)
pc%position(1,j) = position2(1)
pc%position(2,j) = position2(3)
pc%position(3,j) = position2(2)
do ii=i,pcr_n
if(dot_product(pcr_temp(1:3,ii)-pc%position(:,j) &
,pcr_temp(1:3,ii)-pc%position(:,j)) < small_pcr) then
pcr_temp(1:3,ii)=pcr_temp(1:3,i)
pcr_temp(1:3,i)=pc%position(1:3,j)
pc%z=pcr_temp(4,ii)
pc%c=0.0_rk
pcr_temp(4,ii)=pcr_temp(4,i)
pcr_temp(4,i)=pc%z
pcr_no(i)=it_pcr
#if 0
index=psb_ind(ii)
psb_ind(ii)=psb_ind(i)
psb_ind(i)=index
#endif
pc%position(1:3,j)=pcs_temp(1:3,ii)
if(j.eq.1) pc%position_first_ec=pc%position(1:3,j)
pc%z=pcs_temp(4,ii)
pc%c=0.0_rk
pcs_temp(1:3,ii)=pcs_temp(1:3,i)
pcs_temp(4,ii)=pcs_temp(4,i)
pcs_temp(1:3,i)=pc%position(1:3,j)
pcs_temp(4,i)=pc%z
pc%position(1:3,j)=pcc_temp(1:3,ii)
if(j.eq.1) pc%position_first_ec=pc%position(1:3,j)
pc%z=pcc_temp(4,ii)
pc%c=0.0_rk
pcc_temp(1:3,ii)=pcc_temp(1:3,i)
pcc_temp(4,ii)=pcc_temp(4,i)
pcc_temp(1:3,i)=pc%position(1:3,j)
pcc_temp(4,i)=pc%z
exit
endif !
enddo ! ii=i+1,pcr_n
if(i>pcr_n) stop ' i>pcr_n, check PCR array'
i=i+1
enddo ! j=1,n_equal
call close_reorder()
enddo pcr_wh
#if 0
call write_pcr_temp()
#endif
#endif
#if 1 /* check e_nuc_pcr */
e_nuc_pcr=0.0
min_distepe=100.0
do nb=1,pcr_n
do na=1,N_unique_atoms
do eq_a=1,unique_atoms(na)%N_equal_atoms
dist=sqrt(sum((unique_atoms(na)%position(:,eq_a) -pcs_temp(1:3,nb))**2))
min_distepe=min(min_distepe,dist)
if(min_distepe.lt.1.7) then
if(comm_rank() == 0) then
print*,'min_distepe too small unique_atom:equal_atom',min_distepe,na,eq_a
print*,'pcs position',pcs_temp(1:3,nb)
endif
stop 'error in epe.pcs position'
endif
e_nuc_pcr = e_nuc_pcr+ &
pcs_temp(4,nb)*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/dist
dist=sqrt(sum((unique_atoms(na)%position(:,eq_a)-pcc_temp(1:3,nb))**2))
min_distepe=min(min_distepe,dist)
if(min_distepe.lt.1.7) then
if(comm_rank() == 0) then
print*,'min_distepe too small unique_atom:equal_atom',min_distepe,na,eq_a
print*,'pcc position',pcc_temp(1:3,nb)
endif
stop 'error in epe.pcc position'
endif
e_nuc_pcr = e_nuc_pcr+ &
pcc_temp(4,nb)*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/dist
enddo ! eq_a=1,unique_atoms(na)%N_equal_atoms
enddo ! na=1,N_unique_atoms
enddo
DPRINT 'e_nuc_pcr min_distepe after symmetry reordering',e_nuc_pcr,min_distepe
#endif
#if 1 /* reorder shells */
i=1+kl
it_pcr=0 !types of EWPC
pcs_wh: do while(i.le.pcr_n)
pc%position_first_ec(1:3)=pcs_temp(1:3,i)
pc%name='EPE PCS '
it_pcr=it_pcr+1
call setup_reorder()
! determine positions of equal atoms
do j=1,n_equal
position2 = MATMUL(ylm_trafos(1)%matrix(:,:,cosets_pc%elements(1,j)),position)
pc%position(1,j) = position2(1)
pc%position(2,j) = position2(3)
pc%position(3,j) = position2(2)
do ii=i,pcr_n
if(dot_product(pcs_temp(1:3,ii)-pc%position(:,j) &
,pcs_temp(1:3,ii)-pc%position(:,j)) < small_pcr) then
pcs_temp(1:3,ii)=pcs_temp(1:3,i)
pcs_temp(1:3,i)=pc%position(1:3,j)
pc%z=pcs_temp(4,ii)
pc%c=0.0_rk
pcs_temp(4,ii)=pcs_temp(4,i)
pcs_temp(4,i)=pc%z
exit
endif !
enddo ! ii=i+1,pcr_n
if(i>pcr_n) stop ' i>pcr_n, check PCR array'
i=i+1
enddo ! j=1,n_equal
call close_reorder()
enddo pcs_wh ! while
#endif
#if 1 /* reorder cores */
i=1+kl
it_pcr=0 !types of EWPC
pcc_wh: do while(i.le.pcr_n)
pc%position_first_ec(1:3)=pcc_temp(1:3,i)
pc%name='EPE PCC '
it_pcr=it_pcr+1
call setup_reorder()
! determine positions of equal atoms
do j=1,n_equal
position2 = MATMUL(ylm_trafos(1)%matrix(:,:,cosets_pc%elements(1,j)),position)
pc%position(1,j) = position2(1)
pc%position(2,j) = position2(3)
pc%position(3,j) = position2(2)
do ii=i,pcr_n
if(dot_product(pcc_temp(1:3,ii)-pc%position(:,j) &
,pcc_temp(1:3,ii)-pc%position(:,j)) < small_pcr) then
pcc_temp(1:3,ii)=pcc_temp(1:3,i)
pcc_temp(1:3,i)=pc%position(1:3,j)
pc%z=pcc_temp(4,ii)
pc%c=0.0_rk
pcc_temp(4,ii)=pcc_temp(4,i)
pcc_temp(4,i)=pc%z
exit
endif !
enddo ! ii=i+1,pcr_n
if(i>pcr_n) stop ' i>pcr_n, check PCR array'
i=i+1
enddo ! j=1,n_equal
call close_reorder()
enddo pcc_wh ! while
#endif
deallocate(pc,stat=ewa_allocstat(16))
ASSERT(ewa_allocstat(16).eq.0)
nullify(pc)
#if 1 /* check e_nuc_pcr */
! check potential of PC
allocate(pc,stat=ewa_allocstat(16))
ASSERT(ewa_allocstat(16).eq.0)
ewa_allocstat(16)=1
e_nuc_pcr = 0.0_rk
pc%z=0.0_rk
do nb=1+kl,pcr_n
if(pcs_n.ne.0) then
pc%z=pc%z+pcs_temp(4,nb)+pcc_temp(4,nb)
do na=1,N_unique_atoms
do eq_a=1,unique_atoms(na)%N_equal_atoms
e_nuc_pcr = e_nuc_pcr+pcs_temp(4,nb)*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/ &
sqrt(sum((unique_atoms(na)%position(:,eq_a) &
-pcs_temp(1:3,nb))**2))
e_nuc_pcr = e_nuc_pcr+pcc_temp(4,nb)*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/ &
sqrt(sum((unique_atoms(na)%position(:,eq_a) &
-pcc_temp(1:3,nb))**2))
enddo ! eq_a=1,unique_atoms(na)%N_equal_atoms
enddo ! na=1,N_unique_atoms
else
pc%z=pc%z+pcr_temp(4,nb)
do na=1,N_unique_atoms
do eq_a=1,unique_atoms(na)%N_equal_atoms
dist = sqrt(sum((unique_atoms(na)%position(:,eq_a) &
-pcr_temp(1:3,nb))**2))
e_nuc_pcr = e_nuc_pcr+pcr_temp(4,nb)*unique_atoms(na)%Z/dist
enddo ! eq_a=1,unique_atoms(na)%N_equal_atoms
enddo ! na=1,N_unique_atoms
endif ! pcs_n.ne.0/else
enddo ! 1,pcr_n
if(output_unit > 0) then
write(output_unit,*) 'e_nuc_pcr and Z after enforced symm',e_nuc_pcr,pc%z
DPRINT 'e_nuc_pcr and Z after enforced symm',e_nuc_pcr,pc%z
endif
! use pc as a tem finished here
deallocate(pc,stat=ewa_allocstat(16))
ASSERT(ewa_allocstat(16).eq.0)
nullify(pc)
#endif
if(pcs_n.eq.0.and.pcc_n.eq.0) then
allocate(pcr_array(it_pcr),stat=ewa_allocstat(17))
ASSERT(ewa_allocstat(17).eq.0)
ewa_allocstat(17)=1
else
#if 1 /* no pcr_array */
allocate(pcr_array(it_pcr),stat=ewa_allocstat(17))
ASSERT(ewa_allocstat(17).eq.0)
ewa_allocstat(17)=1
#endif
if(pcs_n.ne.0) then
allocate(pcs_array(it_pcr),stat=ewa_allocstat(18))
ASSERT(ewa_allocstat(18).eq.0)
ewa_allocstat(18)=1
endif
if(pcc_n.ne.0) then
allocate(pcc_array(it_pcr),stat=ewa_allocstat(19))
ASSERT(ewa_allocstat(19).eq.0)
ewa_allocstat(19)=1
endif
endif ! pcs_n.eq.0.and.pcc_n.eq.0/else
#if 1 /* no z_pcs_pcc */
z_pcs_pcc: if(pcs_n.eq.0.or.pcc_n.eq.0) then
#if 0 /* not basic option */
i=1+kl
do while(i.le.pcr_n)
pc=>pcr_array(pcr_no(i))
n_equal=0
pc%z=0.0_rk
pc%c=0.0_rk
do ii=i,pcr_n
n_equal=n_equal+1
pc%z=pc%z+pcr_temp(4,ii)
if(ii.eq.pcr_n) exit
if(pcr_no(ii+1).ne.pcr_no(ii)) exit
enddo !ii=i,pcr_n
pc%z=pc%z/n_equal
allocate(pcr_array(pcr_no(i))%position(3,n_equal),stat=ewa_allocstat(24))
ASSERT(ewa_allocstat(24).eq.0)
ewa_allocstat(24)=1 ! pcr_array(:)%position
pc%name='pcr '
pc%N_equal_charges= n_equal
do ii=1,n_equal
pc%position(:,ii)=pcr_temp(1:3,i+ii-1)
!!! print all generated charges
!!! print '(4f15.8,i3,4i2)',pc%position(:,ii),pc%z,n_equal,0,0,1,0
!!$ write(output_unit, '(4f15.8,i3,4i2)') pc%position(:,ii), &
!!$ pc%z,n_equal,0,0,1,0
enddo ! ii=1,equal
dist=sqrt(sum((unique_atoms(1)%position(:,1) &
-pc%position(:,1))**2))
! print only first atoms in the group
!!$ write(output_unit, '(4f15.8,i3,4i2,f15.8)' ) &
!!$ pc%position(:,1),pc%z,n_equal,0,0,1,0,dist
i=i+n_equal
enddo !while
#endif
else z_pcs_pcc! i.e. basic option
#if 1 /* no pcr_array */
if(comm_rank() == 0) print*, '** treat regular positions'
i=1+kl
nullify(pc)
do while(i.le.pcr_n)
pc=>pcr_array(pcr_no(i))
n_equal=0
pc%z=0.0_rk
pc%c=0.0_rk
do ii=i,pcr_n
n_equal=n_equal+1
pc%z=pc%z+pcr_temp(4,ii)
if(ii.eq.pcr_n) exit
if(pcr_no(ii+1).ne.pcr_no(ii)) exit
enddo !ii=i,pcr_n
pc%z=pc%z/n_equal
allocate(pc%position(3,n_equal),stat=ewa_allocstat(24))
ASSERT(ewa_allocstat(24).eq.0)
ewa_allocstat(24)=1
pc%name='pcr '
pc%N_equal_charges= n_equal
do ii=1,n_equal
pc%position(:,ii)=pcr_temp(1:3,i+ii-1)
!!! print all generated charges
! print '(4f15.8,i3,4i2)',pc%position(:,ii),pc%z,n_equal,0,0,1,0
!!$ write(output_unit, '(4f15.8,i3,4i2)') pc%position(:,ii), &
!!$ pc%z,n_equal,0,0,1,0
enddo ! ii=1,equal
!!! dist=sqrt(sum((unique_atoms(1)%position(:,1) &
!!$ -pc%position(:,1))**2))
!!$ ! print only first atoms in the group
!!$ write(output_unit, '(4f15.8,i3,4i2,f15.8)' ) &
!!$ pc%position(:,1),pc%z,n_equal,0,0,1,0,dist
i=i+n_equal
enddo !while
#endif
i=1+kl
nullify(pc)
if(comm_rank() == 0) then
if(print_epe) print*,'atoms of pcs_array'
endif
fill_pcs:do while(i.le.pcr_n)
pc=>pcs_array(pcr_no(i))
#if 1 /* no pcr_array */
pcr=>pcr_array(pcr_no(i))
#endif
n_equal=0
pc%z=0.0_rk
do ii=i,pcr_n
n_equal=n_equal+1
pc%z=pc%z+pcs_temp(4,ii)
if(ii.eq.pcr_n) exit
if(pcr_no(ii+1).ne.pcr_no(ii)) exit
enddo !ii=i,pcr_n
pc%z=pc%z/n_equal
pc%c=0.0_rk
allocate(pcs_array(pcr_no(i))%position(3,n_equal),stat=ewa_allocstat(25))
ASSERT(ewa_allocstat(25).eq.0)
ewa_allocstat(25)=1 ! pcs_array(:)%position
pc%name='pcs '
pc%N_equal_charges= n_equal
do ii=1,n_equal
pc%position(:,ii)=pcs_temp(1:3,i+ii-1)
!!! print all generated charges
#if 1
dist=sqrt(sum((pcr%position(:,ii)-pc%position(:,ii))**2))
#endif
#if 0 /* print all pcs */
if(print_epe) print '(4f15.8,2i4,f15.8)',pc%position(:,ii),pc%z,n_equal,i+ii-1,dist
#endif
!!$ write(output_unit, '(4f15.8,i3,4i2)')&
!!$ pc%position(:,ii),pc%z,n_equal,0,0,1,0
enddo ! ii=1,equal
pc%position_first_ec=pc%position(:,1)
! print only first atoms in the group
!!$ write(output_unit, '(4f15.8,i3,4i2,f15.8)' &
#if 0
if(print_epe) print '(4f15.8,i4,4i4,f15.8)', &
pc%position(:,1),pc%z,n_equal,0,0,1,0, &
sqrt(sum((unique_atoms(1)%position(:,1) &
-pc%position(:,1))**2))
#endif
i=i+n_equal
enddo fill_pcs
!** done
nullify(pc)
i=1+kl
if(comm_rank() == 0) then
if(print_epe) print*,'atoms of pcc_array'
endif
fill_pcc: do while(i.le.pcr_n)
pc=>pcc_array(pcr_no(i))
#if 1
pcr=>pcs_array(pcr_no(i))
#endif
n_equal=0
pc%z=0.0_rk
do ii=i,pcr_n
n_equal=n_equal+1
pc%z=pc%z+pcc_temp(4,ii)
if(ii.eq.pcr_n) exit
if(pcr_no(ii+1).ne.pcr_no(ii)) exit
enddo !ii=i,pcr_n
pc%z=pc%z/n_equal
pc%c=0.0_rk
allocate(pc%position(3,n_equal),stat=ewa_allocstat(26))
ASSERT(ewa_allocstat(26).eq.0)
ewa_allocstat(26)=1
pc%name='pcc '
pc%N_equal_charges= n_equal
do ii=1,n_equal
pc%position(:,ii)=pcc_temp(1:3,i+ii-1)
!!! print all generated charges
#if 1
dist=sqrt(sum((pcr%position(:,ii)-pc%position(:,ii))**2))
#endif
#if 0 /* print all pcc */
if(print_epe) &
print '(4f15.8,2i5,f15.8)',pc%position(:,ii),pc%z,n_equal,i+ii-1,dist
#endif
enddo ! ii=1,equal
pc%position_first_ec=pc%position(:,1)
! print only first atoms in the group
! write(output_unit, '(4f15.8,i3,4i2,f15.8)' ) &
! if(print_epe) print '(4f15.8,i4,4i4,f15.8)', &
! pc%position(:,1),pc%z,n_equal,0,0,1,0, &
! sqrt(sum((unique_atoms(1)%position(:,1) &
! -pc%position(:,1))**2))
i=i+n_equal
enddo fill_pcc !while
#if 1 /* e_nuc_pcr after storing */
e_nuc_pcr=0.0
do nb=1,it_pcr
pc=>pcc_array(nb)
do ii=1,pc%N_equal_charges
do na=1,N_unique_atoms
do eq_a=1,unique_atoms(na)%N_equal_atoms
e_nuc_pcr = e_nuc_pcr+pc%z*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/ &
sqrt(sum((unique_atoms(na)%position(:,eq_a) &
-pc%position(:,ii))**2))
e_nuc_pcr = e_nuc_pcr+pcs_array(nb)%z*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/ &
sqrt(sum((unique_atoms(na)%position(:,eq_a) &
-pcs_array(nb)%position(:,ii))**2))
enddo ! eq_a=1,unique_atoms(na)%N_equal_atoms
enddo ! na=1,N_unique_atoms
enddo
! DPRINT nb,e_nuc_pcr,pc%N_equal_charges,pcs_array(nb)%z,sum(pcs_array(nb)%position(:,pc%N_equal_charges))
enddo
if(comm_rank() == 0) then
if(print_epe) print*, 'e_nuc_pcr after storing ',e_nuc_pcr
endif
#endif
endif z_pcs_pcc! (pcs_n.eq.0.or.pcc_n.eq.0) then
#endif
if(output_unit > 0) then
write(output_unit,*) 'number of groups of symmetry equavalent PC', it_pcr
print*,'number of groups of symmetry equavalent PC', it_pcr
endif
if(pcs_n.ne.0) pcs_n=it_pcr
if(pcc_n.ne.0) pcc_n=it_pcr
n_unique_pcr=it_pcr
if(pcs_n.ne.0) then
deallocate(pcs_temp,stat=ewa_allocstat(10))
ASSERT(ewa_allocstat(10).eq.0)
endif
if(pcc_n.ne.0) then
deallocate(pcc_temp,stat=ewa_allocstat(11))
ASSERT(ewa_allocstat(11).eq.0)
endif
#if 0
call write_pc_array(pcc_array,'pcc_array')
call write_pc_array(pcs_array,'pcs_array')
#endif
endif pcr_ex ! ex_pcr.and.epe_embedding
contains
#if 0
subroutine write_pcr_temp()
integer(i4_kind):: pc_unit,i
pc_unit=openget_iounit(file=trim(inpfile('pcr_temp')), form='FORMATTED',status='unknown')
write(pc_unit,*) size(pcr_temp,2)
do i=1,size(pcr_temp,2)
write(pc_unit,*) pcr_temp(:,i),pcr_no(i)
enddo
call returnclose_iounit(pc_unit,'keep')
end subroutine write_pcr_temp
subroutine write_pc_array(pc_array,name)
type(pointcharge_type):: pc_array(:)
character(len=9), intent(in):: name
integer(i4_kind):: pc_unit,i,eq
pc_unit=openget_iounit(file=trim(inpfile(name)), form='FORMATTED',status='unknown')
write(pc_unit,*) size(pc_array)
do i=1,size(pc_array)
write(pc_unit,*) pc_array(i)%z,pc_array(i)%n_equal_charges,pc_array(i)%position_first_ec,pc_array(i)%name
do eq=1,pc_array(i)%n_equal_charges
write(pc_unit,*) pc_array(i)%position(:,eq)
enddo
enddo
call returnclose_iounit(pc_unit,'keep')
print *,name//' written '//trim(inpfile(name))
end subroutine write_pc_array
#endif
subroutine setup_reorder()
position(1) = pc%position_first_ec(1)
position(2) = pc%position_first_ec(3)
position(3) = pc%position_first_ec(2)
! now apply all symmetry operations to the position of the
! unique atom
n = 0
do j=1,group_num_el
position2 = MATMUL(ylm_trafos(1)%matrix(:,:,j),position)
if (dot_product(position2-position,position2-position) < small_pcr) &
then
n = n+1
end if
enddo
! allocate group elements
local_groups_pc%num_el = n
allocate(local_groups_pc%elements(n),stat=ewa_allocstat(12))
ASSERT(ewa_allocstat(12).eq.0)
ewa_allocstat(12)=1
! fill up group elements
n = 0
do j=1,group_num_el
position2 = MATMUL(ylm_trafos(1)%matrix(:,:,j),position)
if (dot_product(position2-position,position2-position) < small_pcr) then
n = n+1
local_groups_pc%elements(n) = j
end if
end do
!
! now determine symmetry equivalent atoms
!
call group_coset_decomp(n_equal,local_groups_pc, cosets_pc,point_trafos_pc%matrix)
ewa_allocstat(13)=1 ! point_trafos_pc%matrix
ewa_allocstat(14)=1 ! cosets_pc%elements
pc%N_equal_charges=n_equal
! allocate positions of equal charges
allocate(pc%position(3,n_equal),stat=ewa_allocstat(15))
ASSERT(ewa_allocstat(15).eq.0)
ewa_allocstat(15)=1
end subroutine setup_reorder
subroutine close_reorder()
deallocate(local_groups_pc%elements, point_trafos_pc%matrix, &
cosets_pc%elements, pc%position, &
stat=ewa_allocstat(12)) ! local_groups_pc%elements
ASSERT(ewa_allocstat(12).eq.0)
ewa_allocstat(13)=0 ! point_trafos_pc%matrix
ewa_allocstat(14)=0 ! cosets_pc%elements
ewa_allocstat(15)=0 ! pc%position
end subroutine close_reorder
end subroutine symm_epe