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ewald.f90
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module ewald
use apk
CHARACTER(4),allocatable:: AT(:)
real*8 :: H1(3),H2(3),H3(3),T1(3),T2(3),T3(3),B(3,3),YAT(3),XX(3)
real*8, allocatable :: DECAT(:,:),QF(:,:), Q(:,:,:),RR(:,:),XAT(:,:,:),chrat(:)
integer, allocatable :: INDAT(:,:)
real vol
contains
integer function makelatprim()
integer ksub,ksum,kcell,ktr, nrel
real*8 C
! i=Initoflat()
!if(i.ne.0) then
open(1,file='input.txt')
open(2,file='out.txt')
read(1,'(24x,i3)') ksub !; write(2,'(24x,i3)') ksub
allocate (AT(ksub),DECAT(ksub,3),chrat(ksub))
read(1,*); read(1,'(3f9.5)') T1,T2,T3 !; write(2,*); write(2,'(3f9.5)') T1,T2,T3
read(1,*); read(1,'(3f9.6)') H1,H2,H3; read(1,'(15X,F6.1)') VOL !; write(2,*); write(2,'(3f9.6)') H1,H2,H3; write(2,'(15X,F6.1)') VOL
read(1,'(A4,x,3F10.6,f5.2)') (AT(I),(DECAT(I,J),J=1,3),chrat(I),I=1,KSUB)
close(1)
write(2,'(A4,x,3F10.6,f5.2)') (AT(I),(DECAT(I,J),J=1,3),chrat(I),I=1,KSUB)
write(2,'(i5)') ksub
nrel=1; ktr=15
kcell=ktr**3; ksum=kcell*ksub
write(2,'(i10)') kcell
allocate(Q(KSUB,3,3),RR(KSUB,3),XAT(KSUB,KCELL,3),INDAT(KSUM,2),stat=ierr)
write(2,'(i5)') ierr
INDAT=0;Q=0.
C=DSQRT(PI)/VOL**(0.3333333D00)
do I=1,KSUB; do L=1,3; RR(I,L)=DECAT(NREL,L)-DECAT(I,L); end do;end do
do I=1,3
RR(NREL,I)=0.D00
Q(NREL,I,I)=4.*C*C*C/3./DSQRT(PI)
end do
ktt=(ktr+1)/2
write(2,'(i5)') ktt
do 100 I=1,KSUB; IS=0
do 100 I1=1,ktr; II1=I1-ktt
do 100 I2=1,ktr; II2=I2-ktt
do 100 I3=1,ktr; IS=IS+1; II3=I3-ktt
do 100 L=1,3
YAT(L)=T1(L)*II1+T2(L)*II2+T3(L)*II3
XAT(I,IS,L)=DECAT(NREL,L)-DECAT(I,L)-YAT(L)
100 continue
! CALL SORT(KSUB,KCELL,XAT,INDAT,IS)
WRITE(2,150) (AT(INDAT(I,1))(1:3),(XAT(INDAT(I,1),INDAT(I,2),L),L=1,3),&
chrat(INDAT(I,1)),I=2,IS)
150 FORMAT(A3,2X,3F10.6,f5.2)
close(2)
! end if
makelatprim=1
end function makelatprim
SUBROUTINE SORT(KSUB,KCELL,X,IND,IS)
IMPLICIT REAL*8(A-H,O-Z)
DIMENSION X(KSUB,KCELL,3)
real*8, allocatable :: XN(:,:)
DIMENSION IND(KSUB*KCELL,2)
ALLOCATE (XN(KSUB,KCELL))
xn=0.
do I=1,KSUB
do J=1,KCELL
do L=1,3; XN(I,J)=XN(I,J)+X(I,J,L)*X(I,J,L); end do
XN(I,J)=DSQRT(XN(I,J))
end do
end do
AM=1.d30
RMAX=18.d00;rrr=0.d00
IS=0
DO WHILE(RRR.LT.RMAX)
do I=1,KSUB
do J=1,KCELL
AM=DMIN1(AM,XN(I,J))
end do;
end do
do I=1,KSUB
do J=1,KCELL
if(XN(I,J).EQ.AM) then
IS=IS+1; IND(IS,1)=I;IND(IS,2)=J
RRR=XN(I,J); XN(I,J)=1.; AM=1.d140
else
endif
end do
end do
END DO
return
end subroutine sort
real*8 FUNCTION g(X)
IMPLICIT REAL*8 (A-H,O-Z)
G=0.; IF(X.LE.100.) g=DEXP(-X)/X
RETURN
END function g
subroutine SAB(P,XMQ,X,A)
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION X(3),A(3,3)
PQ=P*P;E=G(PQ*XMQ)
do I=1,3
do J=1,3
A(I,J)=PQ*X(I)*X(J)*E; A(J,I)=A(I,J)
end do
end do
RETURN
end subroutine sab
subroutine HAB(R,XM,X,A)
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION X(3),A(3,3)
DATA ZERO,ONE,TWO,THREE/0.0D0,0.1D1,0.2D1,0.3D1/
SP=TWO/DSQRT(0.3141592654D1)
RQ=R*R; XR=XM*R; XRQ=XR*XR
E=G(XRQ); EDE=ERFC(XR); T=E+EDE/(SP*XR*XRQ)
do I=1,3
do J=1,3
DEL=ZERO; IF(J.EQ.I) DEL=ONE; GA=X(I)*X(J)*RQ; A(I,J)=SP*(TWO*GA*E+(THREE*GA/XRQ-DEL)*T); A(J,I)=A(I,J)
end do
end do
return
end subroutine hab
real*8 FUNCTION ERFC(a)
!**********does not work right for -1<a<0**********************
real*8 :: P(9),Q(9),T(5),U(6)
real*8 x,a,v,tp,up,z,ze,pp,qp,erf
DATA P/2.461969814735D-10,5.641895648310D-1,7.463210564422D0, &
4.863719709856D1,1.965208329560D2,5.264451949954D2, &
9.345285271719D2,1.027551886895D3,5.575353353693D2/
DATA Q/1.000000000000D0,1.322819511547D1, &
8.670721408859D1,3.549377788878D2,9.757085017432D2, &
1.823909166879D3,2.246337608187D3,1.656663091941D3, &
5.575353408177D2/
DATA T/9.604973739870D0,9.002601972038D1, &
2.232005345946D3,7.003325141128D3,5.559230130103D4/
DATA U/1.000000000D0,3.356171416475D1,5.213579497801D2, &
4.594323829709D3,2.262900006138D4,4.926739426086D4/
!********************************************************
! For small x, erfc(x) = 1 - erf(x); otherwise rational
! approximations erfc(x) =exp(-z**2)*P/Q are computed.
! erf(x)=t(x**2)/u(x**2)*x
!********************************************************
if( a .LT. 0.0 ) then; x = -a; else; x = a; endif
if( x .LT. 1. ) then
v=a*a
tp=T(1)*v**4+T(2)*v**3+T(3)*v**2+T(4)*v+T(5)
up=U(1)*v**5+U(2)*v**4+U(3)*v**3+U(4)*v**2+U(5)*v+U(6)
ERF=tp/up*a; ERFC=1.0-ERF
elseif(x.LT.8.0 ) then
z = -a*a; ze=0.
IF(DABS(z).LE.150.) ze=DEXP(z)
pp=P(1)*x**8+P(2)*x**7+P(3)*x**6 +P(4)*x**5+P(5)*x**4+P(6)*x**3+P(7)*x**2+P(8)*x+P(9)
qp=Q(1)*x**8+Q(2)*x**7+Q(3)*x**6+Q(4)*x**5+Q(5)*x**4+Q(6)*x**3+Q(7)*x**2+Q(8)*x+Q(9)
ERFC=(ze*pp)/qp
else
ERFC=0.
endif
IF( a .LT. 0 ) ERFC = 2.0 - ERFC
RETURN
END function erfc
end module ewald