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symm_ewpc_gen.f90
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symm_ewpc_gen.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_ewpc_gen ()
!
! Purpose: ewpc_array containing all information about external
! field is filled in
!
# include "def.h"
use datatype
use calc3c_switches
use filename_module
use symm_positions
use pointcharge_module
use operations_module
use iounitadmin_module
use group_module, only: group_num_el, symm_transformation_int, &
sub_group, group_coset, ylm_trafos, group_coset_decomp
use unique_atom_module
use ewaldpc_module, ex_pcew_dumm=>ex_pcew
use type_module, only: IK => i4_kind, RK => r8_kind
use comm, only: comm_rank
implicit none
! *** end of interface ***
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
! treats PC of ewald program generated file
type(unique_atom_type), pointer :: ua
logical:: ex_pcew
real (RK):: e_nuc_ewpc,dist
integer(IK):: na, nb, eq_a, kl_ew, kl1, kl_pcr, n_gxat, kl_ew_eq
integer(IK):: it_ewpc,it_pcr,ii,i_ua,i_eq,eq_pcc,eq_pcs
integer(IK),dimension(:),allocatable:: pcew_no
integer (IK):: n_ewpc_arr, i, j, n_equal, n, j_epe_r, epe_r(300)
real(RK), allocatable, dimension(:,:) ::pcew_temp
real(RK),parameter:: small_ew=1.d-2
real(RK)::ewpc_array_charge,e_nuc_pcr,min_pccdist,min_pcsdist,min_pcrdist
real (RK) :: min_ewpcdist, gv_nuc_ewpc(3)
real(RK)::max_ewpc_pcr_dev=0.0_rk
character(len=256) :: trace_message
integer (IK) :: k
#if 0
real(RK) :: r_screep, rc_screep(3), distance_to_screep
#endif
if(comm_rank() == 0) print*, 'symm_ewpc_gen ______________________________________________'
kl_pcr=0
if(ewaldpc) then
ex_pcew=.true.
ewpc_unit=openget_iounit(trim(inpfile('ewald.pcr')) &
,form='FORMATTED',status='old')
#if 0 /* control that cluster is inside screep */
read(ewpc_unit,*) EWPC_N,r_screep,rc_screep
ii=0
distance_to_screep=100.0_rk
do i=1,N_unique_atoms+n_timps
do eq_a=1,unique_atoms(i)%N_equal_atoms
ii=ii+1
dist=sqrt(sum((unique_atoms(i)%position(:,eq_a) &
-rc_screep)**2))
distance_to_screep=min(r_screep-dist,distance_to_screep)
enddo
enddo
print*, 'minimum distance_to_screep' ,distance_to_screep
ASSERT(distance_to_screep.gt.2.0_rk)
#else
read(ewpc_unit,*) EWPC_N
#endif
nullify(pc) !called after symm_epe and thus ponter was on pcc_array pcs_array
allocate(pc,pcew_temp(4,EWPC_N),pcew_no(EWPC_N),stat=ewa_allocstat(21))
ASSERT(ewa_allocstat(21).eq.0)
ewa_allocstat(21)=1 ! pcew_temp
ewa_allocstat(27)=1 ! pcew_no
ewa_allocstat(16)=1 ! PC as a temp
!** loop over all centers in file and sort out PC which positions coincide
! with the positions of regular atoms of QM cluster
if(output_unit > 0) then
write(output_unit,*) &
' Number of centers generated with program ewald, EWPC_N ' ,EWPC_N
if(ex_gxepe) then
write(output_unit,*) 'as file epe.r with regular atomic positions is located'
write(output_unit,*) ' EWPC centers coinciding with atoms will be sorted out'
!!$ write(output_unit,*) gxepe_array(1)%position(:,1)
end if
endif
epe_r=0
ii=1
it_ewpc=EWPC_N ! it_ewpc here is help variable to define number of PC
mc: do i=1,EWPC_N
read(ewpc_unit,*) pcew_temp(:,ii)
!!$ if(ii.eq.1) write(output_unit,*) pcew_temp(:,ii)
j_epe_r=0
do i_ua=1,N_unique_atoms+n_timps
if(gxepe_impu(i_ua)==0) cycle !!!!!!!!!!!!!!AS important
if(ex_gxepe) then
if(i_ua.gt.N_unique_atoms) then
do i_eq=1,unique_timps(i_ua-N_unique_atoms)%N_equal_atoms
j_epe_r=j_epe_r+1
if (dot_product(gxepe_array(i_ua)%position(:,i_eq) &
-pcew_temp(1:3,ii), &
gxepe_array(i_ua)%position(:,i_eq)-pcew_temp(1:3,ii)) &
.lt.small_ew) then
epe_r(j_epe_r)=1
it_ewpc=it_ewpc-1
cycle mc
endif ! dot_product
end do
else
do i_eq=1,unique_atoms(i_ua)%N_equal_atoms
j_epe_r=j_epe_r+1
if (dot_product(gxepe_array(i_ua)%position(:,i_eq)- &
pcew_temp(1:3,ii), &
gxepe_array(i_ua)%position(:,i_eq)-pcew_temp(1:3,ii)) &
.lt.small_ew) then
epe_r(j_epe_r)=1
it_ewpc=it_ewpc-1
cycle mc
endif ! dot_product
enddo ! i_eq=1,unique_atoms(i_ua)%N_equal_atoms
end if
else ! .not.ex_gxepe
do i_eq=1,unique_atoms(i_ua)%N_equal_atoms
if (dot_product(unique_atoms(i_ua)%position(:,i_eq)- &
pcew_temp(1:3,ii), &
unique_atoms(i_ua)%position(:,i_eq)-pcew_temp(1:3,ii)) &
.lt.small_ew) then
it_ewpc=it_ewpc-1
cycle mc
endif !
enddo
endif ! ex_gxepe/else
enddo
ii=ii+1
enddo mc
call returnclose_iounit(ewpc_unit)
!** now pcew_temp contains only PC which do not related to centers of QM cluster
EWPC_N=it_ewpc
if(output_unit > 0) then
write(output_unit,*) 'EWPC_N after sorting out PC in atomic positions' ,EWPC_N
do j=1,n_epe_r
if(epe_r(j)==0) print*,'WARNING : ',j,' EPE.R center has no EWALD center coincided !!!!!!!!!!!!'
end do
endif
gx_epe_ex: if(ex_gxepe) then
do i_ua=1,N_unique_atoms
deallocate(gxepe_array(i_ua)%position,stat=ewa_allocstat(23))
ASSERT(ewa_allocstat(23).eq.0)
end do
deallocate(gxepe_array,gxepe_impu,stat=ewa_allocstat(22))
ASSERT(ewa_allocstat(23).eq.0)
endif gx_epe_ex
!** done
#if 1
e_nuc_ewpc=0.0_rk
do na=1,N_unique_atoms
do eq_a=1,unique_atoms(na)%N_equal_atoms
gv_nuc_ewpc=0.0_rk
do nb=1,EWPC_N
dist=sqrt(sum((unique_atoms(na)%position(:,eq_a) &
-pcew_temp(1:3,nb))**2))
e_nuc_ewpc=e_nuc_ewpc+pcew_temp(4,nb)*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/dist
gv_nuc_ewpc=gv_nuc_ewpc+ pcew_temp(4,nb)*&
(unique_atoms(na)%position(:,eq_a)-pcew_temp(1:3,nb))/dist**3
enddo
if(comm_rank() == 0) print*,'gv_nuc_ewpc: ',gv_nuc_ewpc,sum(gv_nuc_ewpc**2)
enddo
enddo
if(comm_rank() == 0) print*,'e_nuc_ewpc with initial pcew_temp',e_nuc_ewpc
#endif
!** reorder atoms in pcr_temp and pcew_temp
!** first go coinsiding atoms with the same charges
#if 0
call read_pcr_temp(pcr_n)
#endif
kl_ew=0
kl_ew_eq=0
ex_pcr_n: if(pcr_n.ne.0) then ! if epe charges exist
if(n_timps.gt.0) then
n_gxat=sum(unique_atoms(1:N_unique_atoms)%N_equal_atoms)+&
sum(unique_timps(1:n_timps)%N_equal_atoms)
else
n_gxat=sum(unique_atoms(1:N_unique_atoms)%N_equal_atoms)
end if
if(comm_rank() == 0) then
if(print_epe) print*,'n_gxat pcr_n n_gxat_pcr ',n_gxat, pcr_n, n_gxat_pcr
endif
kl_pcr=n_gxat_pcr
if(output_unit > 0) then
write(output_unit,*) 'initial values of kl_pcr and kl_ew',kl_pcr,kl_ew
print*, 'initial values of kl_pcr and kl_ew',kl_pcr,kl_ew
endif
do i=1,EWPC_N
kl1=kl_pcr+1
do k=kl1,pcr_n
if(dot_product(pcr_temp(1:3,k)-pcew_temp(1:3,i) &
,pcr_temp(1:3,k)-pcew_temp(1:3,i)).lt.small_ew &
.and. ((abs(pcr_temp(4,k)-pcew_temp(4,i)).lt.0.01_rk) ) ) then
!**** centers coincide and charges are equal
! such centers generated with ewald can be neglected
max_ewpc_pcr_dev=max(sqrt(dot_product(pcr_temp(1:3,k)-pcew_temp(1:3,i) &
,pcr_temp(1:3,k)-pcew_temp(1:3,i))),max_ewpc_pcr_dev)
kl_pcr=kl_pcr+1
kl_ew=kl_ew+1
pc%position_first_ec=pcr_temp(1:3,kl_pcr)
pcr_temp(1:3,kl_pcr)=pcr_temp(1:3,k)
pcr_temp(1:3,k)=pc%position_first_ec
pc%z=pcr_temp(4,kl_pcr)
pcr_temp(4,kl_pcr)=pcr_temp(4,k)
pcr_temp(4,k)=pc%z
#if 0
index=psb_ind(kl_pcr)
psb_ind(kl_pcr)=psb_ind(k)
psb_ind(k)=index
#endif
pc%position_first_ec=pcew_temp(1:3,kl_ew)
pcew_temp(1:3,kl_ew)=pcew_temp(1:3,i)
pcew_temp(1:3,i)=pc%position_first_ec
pc%z=pcew_temp(4,kl_ew)
pcew_temp(4,kl_ew)=pcew_temp(4,i)
pcew_temp(4,i)=pc%z
pc%c=0.0_rk
exit
endif ! dot_product
enddo ! kl1,pcr_n
enddo ! i=1,EWPC_N
if(comm_rank() == 0) print*,'max_ewpc_pcr_dev for equivalent centers', max_ewpc_pcr_dev
if(output_unit > 0) then
if(print_epe) &
print*, 'found coinciding in charge centers in pcr and ewpc (kl_pcr,kl_ew)', kl_pcr,kl_ew
write(output_unit,*) 'number of found coinciding in charge centers in pcr and ewpc',kl_pcr,kl_ew
write(output_unit,*) 'indexes for last coinciding elements ' ,kl_ew,kl_pcr
endif
!!** done equivalent atoms go first
kl_ew_eq=kl_ew ! centers starting from this index will not be neglected
! but treated with modified charge now this centers are sorted
! and the charges are modified
if(comm_rank() == 0) print*, 'locate centers which coinside but have different charges'
do i=kl_ew+1,EWPC_N
kl1=kl_pcr+1
do k=kl1,pcr_n
if(dot_product(pcr_temp(1:3,k)-pcew_temp(1:3,i) &
,pcr_temp(1:3,k)-pcew_temp(1:3,i)).lt.small_ew ) then
max_ewpc_pcr_dev=max(sqrt(dot_product(pcr_temp(1:3,k)-pcew_temp(1:3,i) &
,pcr_temp(1:3,k)-pcew_temp(1:3,i))),max_ewpc_pcr_dev)
kl_pcr=kl_pcr+1
kl_ew=kl_ew+1
pc%position_first_ec=pcr_temp(1:3,kl_pcr)
pcr_temp(1:3,kl_pcr)=pcr_temp(1:3,k)
pcr_temp(1:3,k)=pc%position_first_ec
pc%z=pcr_temp(4,kl_pcr)
pcr_temp(4,kl_pcr)=pcr_temp(4,k)
pcr_temp(4,k)=pc%z
pc%position_first_ec=pcew_temp(1:3,kl_ew)
pcew_temp(1:3,kl_ew)=pcew_temp(1:3,i)
pcew_temp(1:3,i)=pc%position_first_ec
pc%z=pcew_temp(4,kl_ew)
pcew_temp(4,kl_ew)=pcew_temp(4,i)
pcew_temp(4,i)=pc%z
pcew_temp(4,kl_ew)=pcew_temp(4,kl_ew)-pcr_temp(4,kl_pcr)
pcr_temp(4,kl_pcr)=0.0_rk
pc%c=0.0_rk
exit
endif! dot_product
enddo! kl1,pcr_n
enddo! i=1,EWPC_N
if(comm_rank() == 0) then
if(print_epe) then
print*,'max_ewpc_pcr_dev for other coinciding centers', max_ewpc_pcr_dev
print*, 'coinciding centers in ewpc and pcr arrays kl_ew kl_pcr',kl_ew,kl_pcr
print*, 'charge of collected PCs, pcew_temp vs pcr_temp', &
sum(pcew_temp(4,1:kl_ew)),sum(pcr_temp(4,1+n_gxat_pcr:kl_pcr))
DPRINT 'if not changed from previous value then no such centers'
endif
endif
if(output_unit > 0) write(output_unit,*) &
'number of coinciding centers in ewpc and pcr arrays & charges ',kl_ew &
,sum(pcew_temp(4,1:kl_ew)),sum(pcr_temp(4,1+n_gxat_pcr:kl_pcr))
!!** done second go centers with modified charges
endif ex_pcr_n
! ** now first kl centers in pcew_temp and pcr_temp coincide
! calculate its interact with cluster to be compared with cluster_epe interact
e_nuc_pcr=0.0_rk
min_pcrdist=100.0
do nb=1,kl_ew
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) &
-pcew_temp(1:3,nb))**2))
min_pcrdist=min(min_pcrdist,dist)
e_nuc_pcr=e_nuc_pcr+ &
pcew_temp(4,nb)*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/dist
enddo
enddo
if(comm_rank() == 0) then
DPRINT pcew_temp(1:3,nb),pcew_temp(4,nb),nb
endif
enddo
if(comm_rank() == 0) then
print*,'min_pcrdist', min_pcrdist
if(print_epe) &
print*,'e_nuc_pcr to be compared with e_nuc_epe',e_nuc_pcr
endif
! ** check potential of PC
e_nuc_ewpc = 0.0_rk
min_ewpcdist=100.0_rk
do nb=1+kl_ew,EWPC_N
j=0
do na=1,N_unique_atoms
do eq_a=1,unique_atoms(na)%N_equal_atoms
j=j+1
dist=sqrt(sum((unique_atoms(na)%position(:,eq_a) &
-pcew_temp(1:3,nb))**2))
if(dist < min_ewpcdist) then
min_ewpcdist=dist
ii=j
end if
e_nuc_ewpc = e_nuc_ewpc+pcew_temp(4,nb)*unique_atoms(na)%Z/dist
enddo! eq_a=1,unique_atoms(na)%N_equal_atoms
enddo! na=1,N_unique_atoms
enddo! 1,EWPC_N
min_ewpcdist= min_ewpcdist*0.529177_rk
if(min_ewpcdist < 1.0_rk) then
write(trace_message,*) "WARNING: minimal distance between EWALD.PCR and QM cluster is ",min_ewpcdist, &
"Angstrom for QM center ",ii
call write_to_trace_unit(trim(trace_message))
end if
#if 0
print*,'min_ewpcdist',min_ewpcdist
ASSERT(min_ewpcdist.gt.1.0_rk)
#endif
if(output_unit > 0) then
DPRINT 'now first kl centers in pcew_temp and pcr_temp coincide'
write(output_unit,*) 'e_nuc_ewpc with use of pcew_temp and Z', e_nuc_ewpc, &
sum(pcew_temp(4,1+kl_ew:EWPC_N))
if(print_epe) print*,'e_nuc_ewpc with use of pcew_temp and Z', e_nuc_ewpc, &
sum(pcew_temp(4,1+kl_ew:EWPC_N))
!** done
if(pcr_n.ne.0) then
if(print_epe) write(output_unit,*) '** take additional centers in pcew_temp',1+kl_ew
else
if(print_epe) write(output_unit,*) '** take PC from pcew_temp starting from ',1+kl_ew
end if
endif
!!** now reorder all atoms in ewpc_temp starting from first non equivalent one
i=1+kl_ew_eq
it_ewpc=0 !types of EWPC
ewpc_wh: do while(i.le.EWPC_N)
pc%position_first_ec(1:3)=pcew_temp(1:3,i)
pc%name='ewald PC '
it_ewpc=it_ewpc+1
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_ew) 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_ew) then
n = n+1
local_groups_pc%elements(n) = j
end if
end do
!
! determine symmetry equivalent atoms
!
call group_coset_decomp(n_equal,local_groups_pc,cosets_pc,point_trafos_pc%matrix)
pc%N_equal_charges=n_equal
ewa_allocstat(13)=1 ! point_trafos_pc%matrix
ewa_allocstat(14)=1 ! cosets_pc%elements
allocate(pc%position(3,pc%N_equal_charges),stat=ewa_allocstat(15))
ASSERT(ewa_allocstat(15).eq.0)
ewa_allocstat(15)=1 ! pc%position in temp
! determine positions of equal atoms
! write(output_unit,*) " Equal charges of Type ",i
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,EWPC_N
if(dot_product(pcew_temp(1:3,ii)-pc%position(:,j) &
,pcew_temp(1:3,ii)-pc%position(:,j)) < small_ew) then
pcew_temp(1:3,ii)=pcew_temp(1:3,i)
pcew_temp(1:3,i)=pc%position(1:3,j)
pc%z=pcew_temp(4,ii)
pc%c=0.0_rk
pcew_temp(4,ii)=pcew_temp(4,i)
pcew_temp(4,i)=pc%z
pcew_no(i)=it_ewpc
exit
endif !
enddo ! ii=i+1,EWPC_N
if(i>EWPC_N) stop ' i>EWPC_N, check EWPC array'
i=i+1
enddo ! j=1,n_equal
deallocate(local_groups_pc%elements, point_trafos_pc%matrix, &
cosets_pc%elements, pc%position, stat=ewa_allocstat(12))
ASSERT(ewa_allocstat(12).eq.0) ! local_groups_pc%elements
ewa_allocstat(13)=0 ! point_trafos_pc%matrix
ewa_allocstat(14)=0 ! coset%elements
ewa_allocstat(15)=0 ! pc%position in temp
ASSERT(n_equal.eq.pc%N_equal_charges)
enddo ewpc_wh ! while
!** done
!** check potential of PC
e_nuc_ewpc = 0.0_rk
do nb=1+kl_ew,EWPC_N
do na=1,N_unique_atoms
do eq_a=1,unique_atoms(na)%N_equal_atoms
e_nuc_ewpc = e_nuc_ewpc+pcew_temp(4,nb)*(unique_atoms(na)%Z-unique_atoms(na)%ZC)/ &
sqrt(sum((unique_atoms(na)%position(:,eq_a)-pcew_temp(1:3,nb))**2))
enddo ! eq_a=1,unique_atoms(na)%N_equal_atoms
enddo ! na=1,N_unique_atoms
enddo ! 1,EWPC_N
if(output_unit > 0) then
write(output_unit,*) 'e_nuc_ewpc with use of pcew_temp & Z', e_nuc_ewpc, &
sum(pcew_temp(4,1+kl_ew:EWPC_N))
if(print_epe) then
print*,'e_nuc_ewpc and z', e_nuc_ewpc,sum(pcew_temp(4,1+kl_ew:EWPC_N))
print*,'epe coinciding centers are not taken into account'
endif
endif
!** done
!!** now reorder still left atoms in pcr_temp
it_pcr=0 !types of pcr
epe_ex:if(pcr_n.gt.kl_pcr) then
if(output_unit > 0) then
if(print_epe) print*, pcr_n-kl_pcr, &
' not coinciding with ewpc environment epe centers are found of total charge', &
sum(pcr_temp(4,1+kl_pcr:pcr_n))
write(output_unit,*) &
' not coinciding with ewpc environment epe centers exist in No=', &
pcr_n-kl_pcr
write(output_unit,*) 'charge of these PC ', sum(pcr_temp(4,1+kl_pcr:pcr_n))
endif
!** take additional centers in pcr_temp
i=1+kl_pcr
pcr_wh: do while(i.le.pcr_n)
pc%position_first_ec(1:3)=pcr_temp(1:3,i)
pc%name='pcr '
it_pcr=it_pcr+1
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_ew) then
n = n+1
end if
enddo
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_ew) then
n = n+1
local_groups_pc%elements(n) = j
end if
end do
!
! 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
pc%N_equal_charges=n_equal
allocate(pc%position(3,pc%N_equal_charges),stat=ewa_allocstat(15))
ASSERT(ewa_allocstat(15).eq.0)
ewa_allocstat(15)=1
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_ew) 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
exit
endif !
enddo ! ii=i+1,pcr_n
if(i>pcr_n) stop ' i>EWPC_N, check EWPC array'
i=i+1
enddo ! j=1,n_equal
deallocate(local_groups_pc%elements, point_trafos_pc%matrix, &
cosets_pc%elements,&
pc%position, stat=ewa_allocstat(13))
ASSERT(ewa_allocstat(13).eq.0) ! point_trafos_pc%matrix
ewa_allocstat(12)=0 ! local_groups_pc%elements
ewa_allocstat(14)=0 ! cosets_pc%elements
ewa_allocstat(15)=0 ! pc%position
enddo pcr_wh! while
!** done
else epe_ex
if(comm_rank() == 0) then
DPRINT 'no not coinciding with ewpc environment epe centers exist'
endif
endif epe_ex
deallocate(pc,stat=ewa_allocstat(16))
ASSERT(ewa_allocstat(16).eq.0)
nullify(pc)
#if 0
print*,'read_pc_array'
call read_pc_array(pcc_array,'pcc_array',pcc_n)
call read_pc_array(pcs_array,'pcs_array',pcs_n)
print*,'read_pc_array done'
#endif
n_unique_pcr=pcs_n+pcc_n
if(pcr_n.gt.kl_pcr) n_unique_pcr=n_unique_pcr+it_pcr
allocate(ewpc_array(it_ewpc+n_unique_pcr), stat=ewa_allocstat(3))
ASSERT(ewa_allocstat(3).eq.0)
ewa_allocstat(3)=1
!!$ write(output_unit, *) '** store not coinciding pcew centers'
n_ewpc_arr=0
i=1+kl_ew_eq
if(comm_rank() == 0) then
if(print_epe) print*,' ewpc_array (ewald.pcr part) :'
endif
! first go ewald_pcr unique centers
! second pcs and pcc centers
ewpcarr_wh: do while(i.le.EWPC_N)
ASSERT(pcew_no(i).le.size(ewpc_array))
pc=>ewpc_array(pcew_no(i))
n_equal=0
pc%z=0.0_rk
pc%c=0.0_rk
do ii=i,ewpc_N
n_equal=n_equal+1
pc%z=pc%z+pcew_temp(4,ii)
if(ii.eq.ewpc_N) exit
if(pcew_no(ii+1).ne.pcew_no(ii)) exit
enddo !ii=i,ewpc_N
pc%z=pc%z/n_equal
allocate(pc%position(3,n_equal),stat=ewa_allocstat(4))
ASSERT(ewa_allocstat(4).eq.0)
ewa_allocstat(4)=1
pc%name='ewpc '
pc%N_equal_charges= n_equal
pc%position_first_ec=pcew_temp(1:3,i)
do ii=1,n_equal
pc%position(:,ii)=pcew_temp(1:3,i+ii-1)
n_ewpc_arr=n_ewpc_arr+1
!!! print all generated charges
#if 0 /* print all ewpc */
if(print_epe) &
print '(4f15.8,i4,4i4)',pc%position(:,ii),pc%z,n_equal,ii,pcew_no(i),n_ewpc_arr
write(output_unit, '(4f15.8,i4,4i4)') pc%position(:,ii), &
pc%z,n_equal,0,0,1,0
#endif
enddo ! ii=1,equal
! print only first atoms in the group
!!$ write(output_unit, '(4f15.8,i3,4i2,f15.8)') &
! print '(4f15.8,i3,4i2,f15.8)' &
! pc%position(:,1),pc%z,n_equal,0,0,1,0, &
! sqrt(sum((unique_atoms(1)%position(:,1) &
! -pc%position(:,1))**2))
!!$ write(output_unit, '(4f15.8,i3,4i2,f15.8,i4)') &
! if(print_epe) print '(4f15.8,i4,4i4,f15.8,i4)', &
! pc%position(:,1),pc%z,n_equal,0,0,1,0, &
! sqrt(sum((unique_atoms(1)%position(:,1) &
! -pc%position(:,1))**2)),(pcew_no(i))
i=i+n_equal
enddo ewpcarr_wh
if(output_unit > 0) write(output_unit,*) &
'number of groups of symmetry equavalent ewpc PC',it_ewpc
ewpc_n=it_ewpc
if(comm_rank() == 0) then
DPRINT 'it_ewpc',it_ewpc
endif
!** done
pcr_n_ex: if(pcr_n.ne.0) then
if(output_unit > 0) then
write(output_unit,*) &
'** store not coinciding pcr centers'
if(print_epe) print*,'** store not coinciding pcr centers_____________', &
size(pcc_array),size(pcs_array)
endif
i=1+kl_pcr
ewpcarr_pcr: do while(i.le.pcr_n) ! total number of atoms in epe.pcr
ASSERT(pcr_no(i)+ewpc_n.le.size(ewpc_array))
pc=>ewpc_array(pcr_no(i)+ewpc_n)
n_equal=0
pc%z=0.0_rk
do ii=i,pcr_n
n_equal=n_equal+1
pc%z=pc%z-pcr_temp(4,ii) ! negative charge for virtual PC
if(ii.eq.pcr_n) exit
if(pcr_no(ii+1).ne.pcr_no(ii)) exit
enddo
pc%z=pc%z/n_equal
pc%c=0.0_rk
allocate(pc%position(3,n_equal),stat=ewa_allocstat(4))
ASSERT(ewa_allocstat(4).eq.0)
ewa_allocstat(4)=1
pc%name='pcr '
pc%N_equal_charges= n_equal
pc%position_first_ec=pcr_temp(1:3,i)
do ii=1,n_equal
pc%position(:,ii)=pcr_temp(1:3,i+ii-1)
n_ewpc_arr=n_ewpc_arr+1
!!! print all generated charges
#if 0 /* print all pcr */
if(print_epe) print '(4f15.8,i4,4i4)',pc%position(:,ii),pc%z,n_equal,ii,pcr_no(i)+ewpc_n,n_ewpc_arr
#endif
!!! write(output_unit, '(4f15.8,i3,4i2)'),pc%position(:,ii),&
!!! pc%z,n_equal,0,0,1,0
enddo ! ii=1,equal
! 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, &
!!$ sqrt(sum((unique_atoms(1)%position(:,1) &
!!$ -pc%position(:,1))**2))
!!$ print '(4f15.8,i3,4i2,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 ewpcarr_pcr
if(output_unit > 0) write(output_unit,*) 'number of groups of symmetry equavalent pcr PC',it_pcr
ewpc_n=ewpc_n+it_pcr
if(comm_rank() == 0) then
DPRINT 'it_ewpc + it_pcr', ewpc_n
endif
!** done
endif pcr_n_ex
start_regI_epevar=ewpc_n+1
cluster_nuc_epe_en=0.0_rk
store_pcs: if(pcs_n.ne.0) then !** store pcs centers and calculate
! cluster_nuc_epe_en for epe shells
if(comm_rank() == 0) then
if(print_epe) print*,' ewpc_array (epe.pcs part) :'
endif
min_pcsdist=100.0
do na=1,size(pcs_array)
pc=>ewpc_array(na+ewpc_n)
allocate(pc%position(3,pcs_array(na)%n_equal_charges))
! pc=pcs_array(na)
pc%z=pcs_array(na)%z
pc%c=0.0_rk
pc%name=pcs_array(na)%name
pc%n_equal_charges=pcs_array(na)%n_equal_charges
pc%position=pcs_array(na)%position
pc%position_first_ec=pcs_array(na)%position_first_ec
#if 0 /* delete deference with ewpc_temp */
pc%position=pcr_array(na)%position
#endif
#if 1 /* control cluster_nuc_epe_en */
do eq_pcs=1,pc%n_equal_charges
do i=1,N_unique_atoms+n_timps
if(i.gt.N_unique_atoms) then
ua=>unique_timps(i-N_unique_atoms)
do eq_a=1,ua%N_equal_atoms
dist=sqrt(sum((ua%position(:,eq_a) &
-pc%position(:,eq_pcs))**2))
cluster_nuc_epe_en=cluster_nuc_epe_en+ &
pc%z*(ua%Z-ua%zc)/dist
enddo
else ! reg atom
do eq_a=1,unique_atoms(i)%N_equal_atoms
dist=sqrt(sum((unique_atoms(i)%position(:,eq_a) &
-pc%position(:,eq_pcs))**2))
min_pcsdist=min(min_pcsdist,dist)
cluster_nuc_epe_en=cluster_nuc_epe_en+ &
pc%z*(unique_atoms(i)%Z-unique_atoms(i)%zc)/dist
enddo
end if
enddo
n_ewpc_arr=n_ewpc_arr+1
#if 0 /* print all pcc */
if(print_epe) print '(4f15.8,i4,4i4,i5)', &
pc%position(:,eq_pcs),pc%z,pc%n_equal_charges,eq_pcs,na+ewpc_n,n_ewpc_arr
#endif
enddo
! print '(4f15.8,i3,4i2,i5)',pc%position(:,1),pc%z,pc%n_equal_charges,0,0,1,0,na+ewpc_n
if(comm_rank() == 0) then
DPRINT na, cluster_nuc_epe_en,pc%N_equal_charges,pc%z,sum(pc%position(:,pc%N_equal_charges))
endif
#endif
enddo ! N_unique_pcr
if(comm_rank() == 0) then
DPRINT 'min_pcsdist', min_pcsdist
DPRINT 'cluster_nuc_epe_en pcs', cluster_nuc_epe_en
endif
ewpc_n=ewpc_n+size(pcs_array)
endif store_pcs
#if 0
call read_pc_array(ewpc_array,'ewpc_arra',ewpc_n)
if(associated(pcc_array)) then
do na=1,size(pcc_array)
deallocate(pcc_array(na)%position,stat=ewa_allocstat(26))
ASSERT(ewa_allocstat(26).eq.0)
enddo
deallocate(pcc_array,stat=ewa_allocstat(19))
ASSERT(ewa_allocstat(19).eq.0)
endif
! if(pcs_n.ne.0) then
if(associated(pcs_array)) then
do na=1,size(pcs_array)
deallocate(pcs_array(na)%position,stat=ewa_allocstat(25))
ASSERT(ewa_allocstat(25).eq.0)
enddo
deallocate(pcs_array,stat=ewa_allocstat(18))
ASSERT(ewa_allocstat(18).eq.0)
endif
call print_e_nuc_ewpc()
return
#endif
store_pcc: if(pcc_n.ne.0) then !** store pcc centers and calculate
! cluster_nuc_epe_en for epe cores
if(comm_rank() == 0) then
if(print_epe) print*,' ewpc_array (epe.pcc part) :'
endif
nullify(pc)
min_pccdist=100.0
do na=1,size(pcc_array)
ASSERT(na+ewpc_n.le.size(ewpc_array))
pc=>ewpc_array(na+ewpc_n)
! pc=pcc_array(na)
allocate(pc%position(3,pcc_array(na)%n_equal_charges))
! pc=pcs_array(na)
pc%z=pcc_array(na)%z
pc%c=0.0_rk
pc%name=pcc_array(na)%name
pc%n_equal_charges=pcc_array(na)%n_equal_charges
pc%position=pcc_array(na)%position
pc%position_first_ec=pcc_array(na)%position_first_ec
#if 0 /* delete deference with ewpc_temp */
pc%position=pcr_array(na)%position
#endif
#if 1 /* control cluster_nuc_epe_en */
do eq_pcc=1,pc%n_equal_charges
do i=1,N_unique_atoms+n_timps
if(i.gt.N_unique_atoms) then
ua=>unique_timps(i-N_unique_atoms)
do eq_a=1,ua%N_equal_atoms
dist=sqrt(sum((ua%position(:,eq_a) &
-pc%position(:,eq_pcc))**2))
cluster_nuc_epe_en=cluster_nuc_epe_en &
+pc%z*(ua%Z-ua%ZC)/dist
enddo
else
do eq_a=1,unique_atoms(i)%N_equal_atoms
dist=sqrt(sum((unique_atoms(i)%position(:,eq_a) &
-pc%position(:,eq_pcc))**2))
min_pccdist=min(dist,min_pccdist)
cluster_nuc_epe_en=cluster_nuc_epe_en &
+pc%z*(unique_atoms(i)%Z-unique_atoms(i)%ZC)/dist
enddo
end if
enddo
n_ewpc_arr=n_ewpc_arr+1
#if 0 /* print all pcc */
if(print_epe) print '(4f15.8,i4,4i4,i5)', &
pc%position(:,eq_pcc),pc%z,pc%n_equal_charges,eq_pcc,na+ewpc_n,n_ewpc_arr
#endif
enddo
! print '(4f15.8,i3,4i2,i5)',pc%position(:,1),pc%z,pc%n_equal_charges,0,0,1,0,na+ewpc_n
#endif
enddo ! N_unique_pcr
if(comm_rank() == 0) then
DPRINT 'min_pccdist',min_pccdist
endif
ewpc_n=ewpc_n+size(pcc_array)
endif store_pcc
deallocate(pcew_temp,stat=ewa_allocstat(21))
ASSERT(ewa_allocstat(21).eq.0)
ewpc_array_charge=0.0_rk
do na=1,ewpc_n
ewpc_array_charge = ewpc_array_charge+ewpc_array(na)%z*ewpc_array(na)%n_equal_charges
enddo
if(output_unit > 0) then
if(print_epe) print*, 'ewpc_array_charge ', ewpc_array_charge
write(output_unit,*) 'final number of ewald and epe centers '
write(output_unit,*) 'to model external field actin on claster '
write(output_unit,*) ewpc_n
write(output_unit,*)
write(output_unit,*) 'energy of interaction of the claster nuclei'
write(output_unit,*) 'with epe only centers, cluster_nuc_epe_en'
write(output_unit,*) cluster_nuc_epe_en
if(comm_rank() == 0) then
if(print_epe) &
print*, 'cluster_nuc_epe_en calculated with ewpc_array coinciding and the same charges ', cluster_nuc_epe_en
if(print_epe) print*, 'PCR_N----', pcr_n
endif
endif
if(pcr_n.ne.0) then
! deallocate(pcr_temp,pcr_no,psb_ind, stat=ewa_allocstat(9))
deallocate(pcr_temp,pcr_no, stat=ewa_allocstat(9))
ASSERT(ewa_allocstat(9).eq.0)
end if
! if(pcr_n.ne.0) then
if(associated(pcr_array)) then
do na=1,size(pcr_array)
deallocate(pcr_array(na)%position,stat=ewa_allocstat(24))
ASSERT(ewa_allocstat(24).eq.0)
enddo
deallocate(pcr_array,stat=ewa_allocstat(17))
ASSERT(ewa_allocstat(17).eq.0)
if(comm_rank() == 0) print*,'pcr_array deallocated'
endif
! if(pcc_n.ne.0) then
if(associated(pcc_array)) then
do na=1,size(pcc_array)
deallocate(pcc_array(na)%position,stat=ewa_allocstat(26))
ASSERT(ewa_allocstat(26).eq.0)
enddo
deallocate(pcc_array,stat=ewa_allocstat(19))
ASSERT(ewa_allocstat(19).eq.0)
endif
! if(pcs_n.ne.0) then
if(associated(pcs_array)) then
do na=1,size(pcs_array)
deallocate(pcs_array(na)%position,stat=ewa_allocstat(25))
ASSERT(ewa_allocstat(25).eq.0)
enddo
deallocate(pcs_array,stat=ewa_allocstat(18))
ASSERT(ewa_allocstat(18).eq.0)
endif
if(allocated(pcew_no)) then
deallocate(pcew_no,stat=ewa_allocstat(27))
ASSERT(ewa_allocstat(27).eq.0)
endif
nullify(pc)
e_nuc_ewpc=0.0_rk
! print*, n_ewpc_arr, 'n_ewpc_arr xx'
! print*
min_ewpcdist=100.0_rk
do na=1,ewpc_n
pc=>ewpc_array(na)
do eq_pcc=1,pc%n_equal_charges
! print*,' F',pc%position(:,eq_pcc)*0.529,pc%z,na
j=0
do i=1,N_unique_atoms+n_timps
if(i.gt.N_unique_atoms) then
ua=>unique_timps(i-N_unique_atoms)
do eq_a=1,ua%N_equal_atoms
dist=sqrt(sum((ua%position(:,eq_a) &
-pc%position(:,eq_pcc))**2))
e_nuc_ewpc=e_nuc_ewpc+pc%z*(ua%Z-ua%ZC)/dist
enddo
else
do eq_a=1,unique_atoms(i)%N_equal_atoms
j=j+1
dist=sqrt(sum((unique_atoms(i)%position(:,eq_a) &
-pc%position(:,eq_pcc))**2))
e_nuc_ewpc=e_nuc_ewpc &