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79bdcfa221
39
adr.irp.f
Normal file
39
adr.irp.f
Normal file
@ -0,0 +1,39 @@
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subroutine adr(ideter,add)
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implicit none
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BEGIN_DOC
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! this subroutine provides the address of a detrminant
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! given in old format.
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! It searches in a list of generated determinants and
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! matches the given determinant.
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END_DOC
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integer,INTENT(INOUT)::ideter(natomax)
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integer(kind=selected_int_kind(16)),INTENT(INOUT)::add
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integer(kind=selected_int_kind(16))::det,deth,addh,detnew
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integer::count,i,j
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det=0
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detnew=0
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deth=0
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count=0
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call conv(ideter,det,deth)
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Do i=0,natom-1
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if(BTEST(deth,i))then
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count=count+1
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endif
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if(BTEST(det,i))then
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detnew=IBSET(detnew,i-count)
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endif
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enddo
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det=detnew
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call searchdet(det,add,deth,addh)
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add = add + (nt1-addh)*(nt2)
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10 FORMAT(B64,I8,F8.2)
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15 FORMAT(B64,I8,I8,I8)
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11 FORMAT(B64,I3,B64)
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12 FORMAT(I5,$)
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13 FORMAT(B64,B64)
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14 FORMAT(B64,I14)
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16 FORMAT(B64,I14,I14)
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end
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54
adrfull.irp.f
Normal file
54
adrfull.irp.f
Normal file
@ -0,0 +1,54 @@
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subroutine adrfull()
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implicit none
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BEGIN_DOC
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! this subroutine provides the address of a detrminant
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! given in old format.
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! It searches in a list of generated determinants and
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! matches the given determinant.
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END_DOC
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integer,dimension(natomax)::ideter
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integer(kind=selected_int_kind(16))::add
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integer(kind=selected_int_kind(16))::det,deth,addh,detnew
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integer::count,i,j
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det=0
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detnew=0
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deth=0
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do j=1,detfound
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detnew=0
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count=0
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ideter=foundet(:,j)
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call conv(ideter,det,deth)
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Do i=0,natom-1
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if(BTEST(deth,i))then
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count=count+1
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endif
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if(BTEST(det,i))then
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detnew=IBSET(detnew,i-count)
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endif
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enddo
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det=detnew
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foundadd(j,1)=det
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foundadd(j,3)=j
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foundaddh(j,1)=deth
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foundaddh(j,3)=j
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enddo
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call sort()
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call searchdetfull()
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call desort()
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do i=1,detfound
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add = foundadd(i,2)
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addh = foundaddh(i,2)
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add = add + (nt1-addh)*(nt2)
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foundetadr(i)=add
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enddo
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10 FORMAT(B64,I8,F8.2)
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15 FORMAT(B64,I8,I8,I8)
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11 FORMAT(B64,I3,B64)
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12 FORMAT(I5,$)
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13 FORMAT(B64,B64)
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14 FORMAT(B64,I14)
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16 FORMAT(B64,I14,I14)
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end
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28
combin.irp.f
Normal file
28
combin.irp.f
Normal file
@ -0,0 +1,28 @@
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SUBROUTINE COMBIN(NS1,N,M,NT,MD,ND)
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INTEGER NS1(MD,ND)
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INTEGER :: i,j,MMJ1,J1
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I=1
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DO J=1,M
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NS1(j,i)=J
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enddo
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J1=0
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do while (J1.LT.M)
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J1=0
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DO J=1,M
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IF(NS1(j,i).EQ.N-M+J) J1=J1+1
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enddo
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IF(J1.EQ.M) EXIT
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I=I+1
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DO J=1,M
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NS1(j,i)=NS1(j,I-1)
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enddo
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NS1(m-j1,I)=NS1(m-j1,I-1)+1
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IF(J1.EQ.0) CYCLE
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MMJ1=M-J1+1
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DO J=MMJ1,M
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NS1(j,I)=NS1(j-1,I)+1
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enddo
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enddo
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NT=I
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RETURN
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END
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20
conv.irp.f
Normal file
20
conv.irp.f
Normal file
@ -0,0 +1,20 @@
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subroutine conv(ideter,det,deth)
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implicit none
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BEGIN_DOC
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! this routine converts a detrminant in the old
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! format into the new one and returns the determinant.
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END_DOC
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integer,INTENT(INOUT)::ideter(natomax)
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integer(kind=selected_int_kind(16)),INTENT(INOUT)::det
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integer(kind=selected_int_kind(16)),INTENT(INOUT)::deth
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integer::i
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det=0
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deth=0
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do i=1,natom
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if(ideter(natom-i+1).eq.2 .and. ideter(natom-i+1).ne.3)then
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det=IBSET(det,i-1)
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elseif(ideter(natom-i+1).eq.3)then
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deth=IBSET(deth,i-1)
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endif
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enddo
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end
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32
desort.irp.f
Normal file
32
desort.irp.f
Normal file
@ -0,0 +1,32 @@
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subroutine desort()
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implicit none
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integer::i,j,ord,ordh
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integer(kind=selected_int_kind(16))::add,addh,det,deth,addt
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do i=1,detfound-1
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do j=i+1,detfound
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if(foundaddh(i,3).gt.foundaddh(j,3))then
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deth = foundaddh(i,1)
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foundaddh(i,1) = foundaddh(j,1)
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foundaddh(j,1) = deth
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addh = foundaddh(i,2)
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foundaddh(i,2) = foundaddh(j,2)
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foundaddh(j,2) = addh
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ordh = foundaddh(i,3)
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foundaddh(i,3) = foundaddh(j,3)
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foundaddh(j,3) = ordh
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endif
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if(foundadd(i,3).gt.foundadd(j,3))then
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det = foundadd(i,1)
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foundadd(i,1) = foundadd(j,1)
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foundadd(j,1) = det
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add = foundadd(i,2)
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foundadd(i,2) = foundadd(j,2)
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foundadd(j,2) = add
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ord = foundadd(i,3)
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foundadd(i,3) = foundadd(j,3)
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foundadd(j,3) = ord
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endif
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enddo
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enddo
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end
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9
deter.irp.f
Normal file
9
deter.irp.f
Normal file
@ -0,0 +1,9 @@
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BEGIN_PROVIDER [integer, deter, (natomax)]
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implicit none
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BEGIN_DOC
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! provides ideter and iaa
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END_DOC
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integer ::ideter(natomax)
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deter=0
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END_PROVIDER
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43
elem_diag.irp.f
Normal file
43
elem_diag.irp.f
Normal file
@ -0,0 +1,43 @@
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subroutine elem_diag(xmatd)
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implicit none
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integer :: i
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real*8 :: xmatd
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logical :: yw
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! write(6,*)'in elem_diag'
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!---
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! if(yw)write(6,*)'ideter',(det(iaa,i),i=1,natom)
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yw=.FALSE.
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xmatd=0.d0
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! testing code
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! xmatd=1000.d0
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! if(.not.redo)write(6,*)'vijayyves'
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do i=1,nlientot
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if(yalt(i))then
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! xmatd=-(xj1+xeneJ(i)*xbJ)+xmatd
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xmatd= -(xjz(i))+xmatd
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if(yw)write(6,*)xmatd,'xmatd'
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if(yw)write(6,*)'xjz',xjz(i)
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endif
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! if(yrep1(i))then
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! xmat=xv1+xmat
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! if(yw)write(6,*)iaa,'diag,v1'
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! endif
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enddo
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!-----stockage de l element diag
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! imat=iaa
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! imat3(isto3+1)=imat
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! jmat3(isto3+1)=imat
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! dmat3(isto3+1)=xmat/2
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return
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end
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212
ex1.c
Normal file
212
ex1.c
Normal file
@ -0,0 +1,212 @@
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#include <slepceps.h>
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#include <petsctime.h>
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#include "stimsyr.h"
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#include "read2.h"
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#undef __FUNCT__
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#define __FUNCT__ "main"
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int main(int argc,char **argv)
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{
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Mat A; /* problem matrix */
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EPS eps; /* eigenproblem solver context */
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EPSType type;
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PetscReal error,tol,re,im;
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PetscScalar kr,ki,value[700];
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Vec xr,xi;
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PetscInt i,Istart,Iend,col[700],maxit,its,nconv,countcol;
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PetscInt nev, ncv, mpd;
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PetscLogDouble t1,t2,tt1,tt2;
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//PetscBool FirstBlock=PETSC_FALSE,LastBlock=PETSC_FALSE;
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PetscErrorCode ierr;
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//PetscScalar eigr;
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//PetscScalar eigi;
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int mpiid;
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char const* const fileName = argv[1];
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FILE* file = fopen(fileName, "r");
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Data getdata;
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Data_new(file, &getdata);
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//printf("n=%ld\t nnz=%ld\t npar=%ld\t ntrou=%ld\t isz=%ld\n",getdata.n,getdata.nnz,getdata.npar,getdata.ntrou,getdata.isz);
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//Vec Vr,Vi;
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char filename[PETSC_MAX_PATH_LEN]="FIL666";
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PetscViewer viewer;
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PetscBool ishermitian;
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PetscInt kk,ll,iii2;
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long int iii;
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long int tcountcol2,tcol[700],tcountcol[getdata.nnz];
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double val[700];
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SlepcInitialize(&argc,&argv,(char*)0,NULL);
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ierr = PetscPrintf(PETSC_COMM_WORLD,"\n1-D t-J Eigenproblem, n=%D\n\n",getdata.n);CHKERRQ(ierr);
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ierr = MatCreate(PETSC_COMM_WORLD,&A);CHKERRQ(ierr);
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ierr = MatCreateAIJ(PETSC_COMM_WORLD,PETSC_DECIDE,PETSC_DECIDE,getdata.n,getdata.n,getdata.nnz*getdata.npar,NULL,getdata.nnz*getdata.npar,NULL,&A);CHKERRQ(ierr);
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ierr = MatMPIAIJSetPreallocation(A,getdata.nnz*getdata.npar,NULL,getdata.nnz*getdata.npar,NULL);CHKERRQ(ierr);
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//ierr = MatSetFromOptions(A);CHKERRQ(ierr);
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//ierr = MatSetUp(A);CHKERRQ(ierr);
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MPI_Comm_rank(MPI_COMM_WORLD,&mpiid);
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ierr = MatGetOwnershipRange(A,&Istart,&Iend);CHKERRQ(ierr);
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ierr = PetscTime(&tt1);CHKERRQ(ierr);
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for (i=Istart; i<Iend; i+=getdata.nnz) {
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tcountcol2=0;
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for(kk=0;kk<getdata.nnz;kk++){
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tcountcol[kk]=0;
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}
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iii=i+1;
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if(i%getdata.npar == 0 && mpiid==0){
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ierr = PetscTime(&t1);CHKERRQ(ierr);
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}
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unit_l1_(
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getdata.l1,
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getdata.l2,
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getdata.ktyp,
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&iii,
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&getdata.nnz,
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getdata.xjjxy,
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getdata.xjjz ,
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getdata.xtt ,
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tcountcol,
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&getdata.ntrou,
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&getdata.isz,
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tcol,
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val);
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if(i%getdata.npar == 0 && mpiid==0){
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ierr = PetscTime(&t2);CHKERRQ(ierr);
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ierr = PetscPrintf(PETSC_COMM_WORLD," i: %d\n mpiid: %d\ntime: %f\n",i,mpiid,t2-t1);CHKERRQ(ierr);
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}
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for(ll=0;ll<getdata.nnz;ll++){
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for(kk=0;kk<tcountcol[ll]+1;kk++){
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value[kk] = val[kk+tcountcol2];
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col[kk] = tcol[kk+tcountcol2]-1;
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// PetscPrintf(PETSC_COMM_WORLD,"value = %f col = %d\n",value[kk],col[kk]);
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}
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for(kk=tcountcol2+tcountcol[ll]+1;kk<700;kk++){
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value[kk] = 0.0;
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col[kk] = 0;
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}
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tcountcol2=tcountcol2 + tcountcol[ll]+1;
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countcol=tcountcol[ll]+1;
|
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if(i%getdata.npar == 0 && mpiid==0){
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ierr = PetscTime(&t1);CHKERRQ(ierr);
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}
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iii2=i+ll;
|
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ierr = MatSetValues(A,1,&iii2,countcol,col,value,INSERT_VALUES);CHKERRQ(ierr);
|
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if(i%getdata.npar == 0 && mpiid==0){
|
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ierr = PetscTime(&t2);CHKERRQ(ierr);
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD," processor \ntime: %f\n",t2-t1);CHKERRQ(ierr);
|
||||
}
|
||||
}
|
||||
}
|
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ierr = PetscTime(&tt2);CHKERRQ(ierr);
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD," Time used to build the matrix: %f\n",tt2-tt1);CHKERRQ(ierr);
|
||||
|
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|
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ierr = PetscTime(&tt1);CHKERRQ(ierr);
|
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ierr = MatAssemblyBegin(A,MAT_FINAL_ASSEMBLY);CHKERRQ(ierr);
|
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ierr = MatAssemblyEnd(A,MAT_FINAL_ASSEMBLY);CHKERRQ(ierr);
|
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ierr = PetscTime(&tt2);CHKERRQ(ierr);
|
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ierr = PetscPrintf(PETSC_COMM_WORLD," Time used to assemble the matrix: %f\n",tt2-tt1);CHKERRQ(ierr);
|
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//ierr = MatGetVecs(A,NULL,&xr);CHKERRQ(ierr);
|
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//ierr = MatGetVecs(A,NULL,&xi);CHKERRQ(ierr);
|
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ierr = MatCreateVecs(A,NULL,&xr);CHKERRQ(ierr);
|
||||
ierr = MatCreateVecs(A,NULL,&xi);CHKERRQ(ierr);
|
||||
|
||||
ierr = EPSCreate(PETSC_COMM_WORLD,&eps);CHKERRQ(ierr);
|
||||
ierr = EPSSetOperators(eps,A,NULL);CHKERRQ(ierr);
|
||||
ierr = EPSSetProblemType(eps,EPS_HEP);CHKERRQ(ierr);
|
||||
ierr = EPSSetWhichEigenpairs(eps,EPS_SMALLEST_REAL);CHKERRQ(ierr);
|
||||
ierr = EPSSetWhichEigenpairs(eps,EPS_SMALLEST_REAL);CHKERRQ(ierr);
|
||||
|
||||
ierr = EPSSetFromOptions(eps);CHKERRQ(ierr);
|
||||
tol = 1.e-8;
|
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maxit = 10000000;
|
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ierr = EPSSetTolerances(eps,tol,maxit);CHKERRQ(ierr);
|
||||
nev = 4;
|
||||
ncv = 10;
|
||||
mpd = 10;
|
||||
ierr = EPSSetDimensions(eps,nev,PETSC_DECIDE,PETSC_DECIDE);CHKERRQ(ierr);
|
||||
|
||||
ierr = PetscTime(&t1);CHKERRQ(ierr);
|
||||
ierr = EPSSolve(eps);CHKERRQ(ierr);
|
||||
ierr = PetscTime(&t2);CHKERRQ(ierr);
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD," Time used: %f\n",t2-t1);CHKERRQ(ierr);
|
||||
ierr = EPSGetIterationNumber(eps,&its);CHKERRQ(ierr);
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD," Number of iterations of the method: %D\n",its);CHKERRQ(ierr);
|
||||
ierr = EPSGetType(eps,&type);CHKERRQ(ierr);
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD," Solution method: %s\n\n",type);CHKERRQ(ierr);
|
||||
ierr = EPSGetDimensions(eps,&nev,NULL,NULL);CHKERRQ(ierr);
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD," Number of requested eigenvalues: %D\n",nev);CHKERRQ(ierr);
|
||||
ierr = EPSGetTolerances(eps,&tol,&maxit);CHKERRQ(ierr);
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD," Stopping condition: tol=%.4g, maxit=%D\n",(double)tol,maxit);CHKERRQ(ierr);
|
||||
|
||||
ierr = EPSGetConverged(eps,&nconv);CHKERRQ(ierr);
|
||||
//ierr = EPSPrintSolution(eps,NULL);CHKERRQ(ierr);
|
||||
|
||||
if (nconv>0) {
|
||||
/*
|
||||
Display eigenvalues and relative errors
|
||||
*/
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD,
|
||||
" k ||Ax-kx||/||kx||\n"
|
||||
" ----------------- ------------------\n");CHKERRQ(ierr);
|
||||
|
||||
for (i=0;i<nconv;i++) {
|
||||
/*
|
||||
Get converged eigenpairs: i-th eigenvalue is stored in kr (real part) and
|
||||
ki (imaginary part)
|
||||
*/
|
||||
ierr = EPSGetEigenpair(eps,i,&kr,&ki,xr,xi);CHKERRQ(ierr);
|
||||
/*
|
||||
Compute the relative error associated to each eigenpair
|
||||
*/
|
||||
ierr = EPSComputeError(eps,i,EPS_ERROR_RELATIVE,&error);CHKERRQ(ierr);
|
||||
|
||||
#if defined(PETSC_USE_COMPLEX)
|
||||
re = PetscRealPart(kr);
|
||||
im = PetscImaginaryPart(kr);
|
||||
#else
|
||||
re = kr;
|
||||
im = ki;
|
||||
#endif
|
||||
if (im!=0.0) {
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD," %14f%+14fi %12g\n",(double)re,(double)im,(double)error);CHKERRQ(ierr);
|
||||
} else {
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD," %18f %12g\n",(double)re,(double)error);CHKERRQ(ierr);
|
||||
}
|
||||
}
|
||||
ierr = PetscPrintf(PETSC_COMM_WORLD,"\n");CHKERRQ(ierr);
|
||||
}
|
||||
|
||||
/*
|
||||
Save eigenvectors, if requested
|
||||
*/
|
||||
//PetscOptionsGetString(NULL,NULL,"-evecs",filename,PETSC_MAX_PATH_LEN,&evecs);
|
||||
EPSGetConverged(eps,&nconv);
|
||||
if (nconv>0) {
|
||||
PetscViewerASCIIOpen(PETSC_COMM_WORLD,filename,&viewer);
|
||||
PetscViewerSetFormat(viewer,PETSC_VIEWER_ASCII_MATLAB);
|
||||
PetscViewerSetFormat(viewer,PETSC_VIEWER_ASCII_SYMMODU);
|
||||
EPSIsHermitian(eps,&ishermitian);
|
||||
for (i=0;i<nconv;i++) {
|
||||
EPSGetEigenvector(eps,i,xr,xi);
|
||||
VecView(xr,viewer);
|
||||
#if !defined(PETSC_USE_COMPLEX)
|
||||
if (!ishermitian) { VecView(xi,viewer); }
|
||||
#endif
|
||||
}
|
||||
PetscViewerDestroy(&viewer);
|
||||
}
|
||||
|
||||
ierr = EPSDestroy(&eps);CHKERRQ(ierr);
|
||||
ierr = MatDestroy(&A);CHKERRQ(ierr);
|
||||
ierr = VecDestroy(&xr);CHKERRQ(ierr);
|
||||
ierr = VecDestroy(&xi);CHKERRQ(ierr);
|
||||
ierr = SlepcFinalize();
|
||||
return 0;
|
||||
}
|
135
extra_diag.irp.f
Normal file
135
extra_diag.irp.f
Normal file
@ -0,0 +1,135 @@
|
||||
subroutine extra_diag(tistart)
|
||||
implicit none
|
||||
|
||||
integer(kind=selected_int_kind(16)) :: iaa,iaa2,tistart,tistart2
|
||||
integer(kind=selected_int_kind(16)) :: imat4,jmat4
|
||||
integer :: i,ik,iik,j
|
||||
integer :: ik1,ik2,IC,k,ikmax,ikmin,count,count2,detfound2
|
||||
integer,allocatable :: ideter2(:)
|
||||
real*8 :: dmat4,xmat
|
||||
logical :: yw
|
||||
|
||||
!---------------------------------------------------------------------
|
||||
! Calcul des elements extradiagonaux
|
||||
!---------------------------------------------------------------------
|
||||
!----------boucle premier voisin
|
||||
|
||||
allocate (ideter2(natomax))
|
||||
foundet=0
|
||||
foundetadr=0
|
||||
foundetdmat=0d0
|
||||
detfound=0
|
||||
detfound2=0
|
||||
foundadd=0
|
||||
foundaddh=0
|
||||
count=0
|
||||
count2=1
|
||||
tistart2=tistart
|
||||
|
||||
do j=1,nrows
|
||||
|
||||
call getdet(tistart,ideter2)
|
||||
deter=ideter2
|
||||
ideter2=0
|
||||
Touch deter
|
||||
! call adr(deter,iaa)
|
||||
! call elem_diag(xmat)
|
||||
! countcol+=1
|
||||
! col(countcol)=iaa
|
||||
! val(countcol)=xmat*1.0d0
|
||||
|
||||
count=0
|
||||
yw=.FALSE.
|
||||
do ik=1,nlientot
|
||||
ik1=iliatom1(ik)
|
||||
ik2=iliatom2(ik)
|
||||
do k=1,natom
|
||||
ideter2(k)=deter(k)
|
||||
enddo
|
||||
if(yalt(ik)) then
|
||||
if (deter(ik1).eq.2) then
|
||||
ideter2(ik1)=1
|
||||
ideter2(ik2)=2
|
||||
else
|
||||
ideter2(ik1)=2
|
||||
ideter2(ik2)=1
|
||||
endif
|
||||
dmat4=xjz(ik)
|
||||
if(dmat4.ne.0d0)then
|
||||
count+=1
|
||||
foundet(:,detfound+count)=ideter2
|
||||
foundetdmat(detfound+count)=dmat4
|
||||
endif
|
||||
endif
|
||||
if(ytrou(ik)) then
|
||||
if(deter(ik2).eq.3)then
|
||||
if (deter(ik1).eq.1) then
|
||||
ideter2(ik1)=3
|
||||
ideter2(ik2)=1
|
||||
else
|
||||
ideter2(ik1)=3
|
||||
ideter2(ik2)=2
|
||||
endif
|
||||
else
|
||||
if (deter(ik2).eq.1) then
|
||||
ideter2(ik1)=1
|
||||
ideter2(ik2)=3
|
||||
else
|
||||
ideter2(ik1)=2
|
||||
ideter2(ik2)=3
|
||||
endif
|
||||
endif
|
||||
ikmin=min(ik1,ik2)
|
||||
ikmax=max(ik1,ik2)
|
||||
IC=0
|
||||
do iik=ikmin+1,ikmax-1
|
||||
if(deter(iik).ne.3)IC=IC+1
|
||||
enddo
|
||||
dmat4=(xt(ik))*(-1)**(IC)
|
||||
if(dmat4.ne.0d0)then
|
||||
count+=1
|
||||
foundet(:,detfound+count)=ideter2
|
||||
foundetdmat(detfound+count)=dmat4
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
detfound+=count
|
||||
countcolfull(j)=count
|
||||
tistart=tistart+1
|
||||
|
||||
enddo
|
||||
Touch foundet foundetadr detfound foundadd foundaddh foundetdmat
|
||||
call adrfull()
|
||||
|
||||
do i=1,detfound
|
||||
if(i.eq.1 .or. i-1.eq.detfound2)then
|
||||
call getdet(tistart2,ideter2)
|
||||
deter=ideter2
|
||||
ideter2=0
|
||||
Touch deter
|
||||
call adr(deter,iaa)
|
||||
call elem_diag(xmat)
|
||||
countcol+=1
|
||||
col(countcol)=iaa
|
||||
val(countcol)=xmat*1.0d0
|
||||
|
||||
tistart2+=1
|
||||
detfound2+=countcolfull(count2)
|
||||
! if(i.ne.1)then
|
||||
count2+=1
|
||||
! endif
|
||||
endif
|
||||
imat4=iaa+1
|
||||
jmat4=foundetadr(i)
|
||||
dmat4=foundetdmat(i)
|
||||
if(jmat4.le.(nt1*nt2) .and. dmat4 .ne. 0d0)then
|
||||
countcol+=1
|
||||
col(countcol)=jmat4
|
||||
val(countcol)=dmat4
|
||||
endif
|
||||
enddo
|
||||
|
||||
|
||||
return
|
||||
end
|
16
foundet.irp.f
Normal file
16
foundet.irp.f
Normal file
@ -0,0 +1,16 @@
|
||||
BEGIN_PROVIDER[integer, foundet,(natomax,maxlien)]
|
||||
&BEGIN_PROVIDER[integer(kind=selected_int_kind(16)), foundetadr,(maxlien)]
|
||||
&BEGIN_PROVIDER[real, foundetdmat,(maxlien)]
|
||||
&BEGIN_PROVIDER[integer(kind=selected_int_kind(16)), foundadd,(maxlien,3)]
|
||||
&BEGIN_PROVIDER[integer(kind=selected_int_kind(16)), foundaddh,(maxlien,3)]
|
||||
&BEGIN_PROVIDER[integer, detfound]
|
||||
BEGIN_DOC
|
||||
! provides all found determinants
|
||||
END_DOC
|
||||
detfound=0
|
||||
founddet=0
|
||||
foundetdmat=0d0
|
||||
founddetadr=0
|
||||
foundadd=0
|
||||
foundaddh=0
|
||||
END_PROVIDER
|
100
gamma.irp.f
Normal file
100
gamma.irp.f
Normal file
@ -0,0 +1,100 @@
|
||||
DOUBLE PRECISION FUNCTION DGAMMA(X)
|
||||
INTEGER I,N
|
||||
LOGICAL PARITY
|
||||
DIMENSION C(7),P(8),Q(8)
|
||||
DOUBLE PRECISION &
|
||||
C,CONV,EPS,FACT,HALF,ONE,P,PI,Q,RES,SQRTPI,SUM,TWELVE, &
|
||||
TWO,X,XBIG,XDEN,XINF,XMININ,XNUM,Y,Y1,YSQ,Z,ZERO ! gamma.irp.f: 95
|
||||
DATA ONE,HALF,TWELVE,TWO,ZERO/1.0D0,0.5D0,12.0D0,2.0D0,0.0D0/,&
|
||||
SQRTPI/0.9189385332046727417803297D0/, &
|
||||
PI/3.1415926535897932384626434D0/ ! gamma.irp.f: 105
|
||||
DATA XBIG,XMININ,EPS/171.624D0,2.23D-308,2.22D-16/,&
|
||||
XINF/1.79D308/ ! gamma.irp.f: 113
|
||||
DATA P/-1.71618513886549492533811D+0,2.47656508055759199108314D+1,&
|
||||
-3.79804256470945635097577D+2,6.29331155312818442661052D+2, &
|
||||
8.66966202790413211295064D+2,-3.14512729688483675254357D+4, &
|
||||
-3.61444134186911729807069D+4,6.64561438202405440627855D+4/ ! gamma.irp.f: 127
|
||||
DATA Q/-3.08402300119738975254353D+1,3.15350626979604161529144D+2,&
|
||||
-1.01515636749021914166146D+3,-3.10777167157231109440444D+3, &
|
||||
2.25381184209801510330112D+4,4.75584627752788110767815D+3, &
|
||||
-1.34659959864969306392456D+5,-1.15132259675553483497211D+5/ ! gamma.irp.f: 131
|
||||
DATA C/-1.910444077728D-03,8.4171387781295D-04,&
|
||||
-5.952379913043012D-04,7.93650793500350248D-04, &
|
||||
-2.777777777777681622553D-03,8.333333333333333331554247D-02, &
|
||||
5.7083835261D-03/ ! gamma.irp.f: 142
|
||||
I = DBLE(I) ! gamma.irp.f: 150
|
||||
PARITY = .FALSE. ! gamma.irp.f: 151
|
||||
FACT = ONE ! gamma.irp.f: 152
|
||||
N = 0 ! gamma.irp.f: 153
|
||||
Y = X ! gamma.irp.f: 154
|
||||
IF (Y .LE. ZERO) THEN ! gamma.irp.f: 155
|
||||
Y = -X ! gamma.irp.f: 159
|
||||
Y1 = AINT(Y) ! gamma.irp.f: 160
|
||||
RES = Y - Y1 ! gamma.irp.f: 161
|
||||
IF (RES .NE. ZERO) THEN ! gamma.irp.f: 162
|
||||
IF (Y1 .NE. AINT(Y1*HALF)*TWO) then ! gamma.irp.f: 163
|
||||
PARITY = .TRUE. ! gamma.irp.f: 163
|
||||
endif ! gamma.irp.f: 163
|
||||
FACT = -PI / SIN(PI*RES) ! gamma.irp.f: 164
|
||||
Y = Y + ONE ! gamma.irp.f: 165
|
||||
ELSE ! gamma.irp.f: 166
|
||||
RES = XINF ! gamma.irp.f: 167
|
||||
GO TO 900 ! gamma.irp.f: 168
|
||||
END IF ! gamma.irp.f: 169
|
||||
END IF ! gamma.irp.f: 170
|
||||
IF (Y .LT. EPS) THEN ! gamma.irp.f: 174
|
||||
IF (Y .GE. XMININ) THEN ! gamma.irp.f: 178
|
||||
RES = ONE / Y ! gamma.irp.f: 179
|
||||
ELSE ! gamma.irp.f: 180
|
||||
RES = XINF ! gamma.irp.f: 181
|
||||
GO TO 900 ! gamma.irp.f: 182
|
||||
END IF ! gamma.irp.f: 183
|
||||
ELSE IF (Y .LT. TWELVE) THEN ! gamma.irp.f: 184
|
||||
Y1 = Y ! gamma.irp.f: 185
|
||||
IF (Y .LT. ONE) THEN ! gamma.irp.f: 186
|
||||
Z = Y ! gamma.irp.f: 190
|
||||
Y = Y + ONE ! gamma.irp.f: 191
|
||||
ELSE ! gamma.irp.f: 192
|
||||
N = INT(Y) - 1 ! gamma.irp.f: 196
|
||||
Y = Y - N ! gamma.irp.f: 197
|
||||
Z = Y - ONE ! gamma.irp.f: 198
|
||||
END IF ! gamma.irp.f: 199
|
||||
XNUM = ZERO ! gamma.irp.f: 203
|
||||
XDEN = ONE ! gamma.irp.f: 204
|
||||
DO I = 1, 8 ! gamma.irp.f: 205
|
||||
XNUM = (XNUM + P(I)) * Z ! gamma.irp.f: 206
|
||||
XDEN = XDEN * Z + Q(I) ! gamma.irp.f: 207
|
||||
enddo ! gamma.irp.f: 208
|
||||
RES = XNUM / XDEN + ONE ! gamma.irp.f: 209
|
||||
IF (Y1 .LT. Y) THEN ! gamma.irp.f: 210
|
||||
RES = RES / Y1 ! gamma.irp.f: 214
|
||||
ELSE IF (Y1 .GT. Y) THEN ! gamma.irp.f: 215
|
||||
DO I = 1, N ! gamma.irp.f: 219
|
||||
RES = RES * Y ! gamma.irp.f: 220
|
||||
Y = Y + ONE ! gamma.irp.f: 221
|
||||
enddo ! gamma.irp.f: 222
|
||||
END IF ! gamma.irp.f: 223
|
||||
ELSE ! gamma.irp.f: 224
|
||||
IF (Y .LE. XBIG) THEN ! gamma.irp.f: 228
|
||||
YSQ = Y * Y ! gamma.irp.f: 229
|
||||
SUM = C(7) ! gamma.irp.f: 230
|
||||
DO I = 1, 6 ! gamma.irp.f: 231
|
||||
SUM = SUM / YSQ + C(I) ! gamma.irp.f: 232
|
||||
enddo ! gamma.irp.f: 233
|
||||
SUM = SUM/Y - Y + SQRTPI ! gamma.irp.f: 234
|
||||
SUM = SUM + (Y-HALF)*LOG(Y) ! gamma.irp.f: 235
|
||||
RES = EXP(SUM) ! gamma.irp.f: 236
|
||||
ELSE ! gamma.irp.f: 237
|
||||
RES = XINF ! gamma.irp.f: 238
|
||||
GO TO 900 ! gamma.irp.f: 239
|
||||
END IF ! gamma.irp.f: 240
|
||||
END IF ! gamma.irp.f: 241
|
||||
IF (PARITY) then ! gamma.irp.f: 245
|
||||
RES = -RES ! gamma.irp.f: 245
|
||||
endif ! gamma.irp.f: 245
|
||||
IF (FACT .NE. ONE) then ! gamma.irp.f: 246
|
||||
RES = FACT / RES ! gamma.irp.f: 246
|
||||
endif ! gamma.irp.f: 246
|
||||
900 DGAMMA = RES ! gamma.irp.f: 248
|
||||
RETURN ! gamma.irp.f: 249
|
||||
end ! gamma.irp.f: 251
|
69
getdet.irp.f
Normal file
69
getdet.irp.f
Normal file
@ -0,0 +1,69 @@
|
||||
subroutine getdet(add,ideter)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! this routing gives the determinant in
|
||||
! the traditional form given its address
|
||||
END_DOC
|
||||
integer,INTENT(INOUT)::ideter(natomax)
|
||||
integer(kind=selected_int_kind(16)),INTENT(IN)::add
|
||||
integer(kind=selected_int_kind(16))::deta,detb
|
||||
integer::i,const,ia,ib
|
||||
|
||||
ib = MOD(add,nt2)
|
||||
if(MOD(add,nt2).eq.0)then
|
||||
ib=nt2
|
||||
endif
|
||||
ia = (add-ib)/nt2
|
||||
ia = nt1 - ia
|
||||
ideter=1
|
||||
const=0
|
||||
detb=0
|
||||
deta=0
|
||||
i=1
|
||||
do while (i.le.(ib))
|
||||
const=1
|
||||
do while(popcnt(detb).ne.nbeta .or. const==1)
|
||||
if(nbeta.eq.0)then
|
||||
detb=0
|
||||
EXIT
|
||||
endif
|
||||
detb+=1
|
||||
const=0
|
||||
enddo
|
||||
i+=1
|
||||
! write(6,14)detb,detb
|
||||
enddo
|
||||
i=1
|
||||
do while (i.le.(ia))
|
||||
const=1
|
||||
do while(popcnt(deta).ne.ntrou .or. const==1)
|
||||
deta+=1
|
||||
const=0
|
||||
enddo
|
||||
i+=1
|
||||
! write(6,14)deta,deta
|
||||
enddo
|
||||
const=0
|
||||
do i=0,(natom/2) - 1
|
||||
if(BTEST(deta,i))then
|
||||
ideter((natom/2)-i)=3
|
||||
endif
|
||||
enddo
|
||||
do i=0,natom-1
|
||||
if(ideter(natom-i).eq.1)then
|
||||
if(BTEST(detb,const))then
|
||||
ideter(natom-i)=2
|
||||
endif
|
||||
const=const+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
return
|
||||
10 FORMAT(B64,I8,F8.2)
|
||||
15 FORMAT(B64,I8,I8,I8)
|
||||
11 FORMAT(B64,I3,B64)
|
||||
12 FORMAT(I5,$)
|
||||
13 FORMAT(B64,B64)
|
||||
14 FORMAT(B64,I8)
|
||||
16 FORMAT(B64,I8,I8)
|
||||
end subroutine getdet
|
83
main.irp.f
Normal file
83
main.irp.f
Normal file
@ -0,0 +1,83 @@
|
||||
program main
|
||||
implicit none
|
||||
integer(kind=selected_int_kind(16)),allocatable::tl1(:),tl2(:),tktyp(:)
|
||||
real*8,allocatable::txtt(:),txjjxy(:),txjjz(:)
|
||||
integer::i, tnrows, tntrou,tisz
|
||||
real*4::t1,t2
|
||||
real*8,allocatable::tval(:)
|
||||
integer(kind=selected_int_kind(16)),allocatable::tcol(:)
|
||||
integer(kind=selected_int_kind(16)),dimension(10)::tcountcol
|
||||
integer(kind=selected_int_kind(16))::tistart
|
||||
allocate (tl1(maxlien))
|
||||
allocate (tl2(maxlien))
|
||||
allocate (tktyp(maxlien))
|
||||
allocate (tcol(maxlien))
|
||||
allocate (tval(maxlien))
|
||||
allocate (txjjxy(maxlien))
|
||||
allocate (txjjz (maxlien))
|
||||
allocate (txtt (maxlien))
|
||||
tl1=0
|
||||
tl2=0
|
||||
tktyp=0
|
||||
txjjxy =0
|
||||
txjjz =0
|
||||
txtt =0
|
||||
tcountcol=0
|
||||
tcol=0
|
||||
tval=0d0
|
||||
tntrou=1
|
||||
tnrows=10
|
||||
tisz=0
|
||||
do i=1,30,tnrows
|
||||
istart = i
|
||||
tistart = istart
|
||||
! tl1=(/1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11,12, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24,25,0,0,0,0,0/)
|
||||
! tl2=(/2, 3, 4, 5, 6, 7, 8, 9,10, 11, 12,13,26,25,24,23,22,21,20,19,18,17, 16, 15, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25,26,0,0,0,0,0/)
|
||||
! tktyp=(/1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,0,0,0,0,0/)
|
||||
! tl1=(/1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23,0,0,0,0,0,0,0,0/)
|
||||
! tl2=(/2, 3, 4, 5, 6, 7, 8, 9,10, 11, 12,24,23,22,21,20,19,18,17,16,15, 14, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24,0,0,0,0,0,0,0,0/)
|
||||
! tktyp=(/1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,0,0,0,0,0,0,0,0/)
|
||||
! tl1=(/1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tl2=(/2, 3, 4, 5, 6, 7, 8, 9,18,17,16,15,14,13,12,11,10, 11, 12, 13, 14, 15, 16, 17, 18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tktyp=(/1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tl1=(/1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17,18,19,20,21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tl2=(/2, 3, 4, 5, 6, 7, 8, 9,10, 11,22,21,20,19,18,17,16,15,14, 13, 12, 13, 14, 15, 16, 17, 18,19,20,21,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tktyp=(/1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3,3,3,3,3,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
tl1= (/1, 1, 2, 6, 2, 5, 3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
tl2= (/2, 6, 5, 5, 3, 4, 4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
tktyp=(/1, 2, 2, 3, 1, 3, 2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tl1= (/1, 2, 3, 4, 5, 6, 1, 2, 3, 4, 5,6,7,14,13,12,11,10, 9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tl2= (/2, 3, 4, 5, 6, 7,14,13,12,11,10,9,8,13,12,11,10, 9, 8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tktyp=(/1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2,2,2,3,3,3,3,3,3,3,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
txjjz= (/.1000d0,-0.8d0,0.000d0/)
|
||||
txjjxy=(/.1000d0,-0.8d0,0.000d0/)
|
||||
txtt= (/-1.0000d0,0.d0,0.0d0/)
|
||||
! tl1= (/1, 2, 3, 4, 1, 2, 3,4,5,6,7,8,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tl2= (/2, 3, 4, 5,10, 9, 8,7,6,7,8,9,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
! tktyp=(/1, 1, 1, 1, 2, 2, 2,2,2,3,3,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/)
|
||||
t1=secnds(0.0)
|
||||
call unit_l1(tl1, &
|
||||
tl2, &
|
||||
tktyp, &
|
||||
tistart, &
|
||||
tnrows, &
|
||||
txjjxy, &
|
||||
txjjz , &
|
||||
txtt , &
|
||||
tcountcol, &
|
||||
tntrou, &
|
||||
tisz, &
|
||||
tcol,tval)
|
||||
t2=secnds(t1)
|
||||
print *,'time=',t2
|
||||
enddo
|
||||
|
||||
! deallocate (tl1)
|
||||
! deallocate (tl2)
|
||||
! deallocate (tktyp)
|
||||
! deallocate (tcol)
|
||||
! deallocate (tval)
|
||||
! deallocate (txjjxy)
|
||||
! deallocate (txjjz )
|
||||
! deallocate (txtt )
|
||||
end
|
367
natom.irp.f
Normal file
367
natom.irp.f
Normal file
@ -0,0 +1,367 @@
|
||||
BEGIN_PROVIDER [integer, natom]
|
||||
&BEGIN_PROVIDER [integer, natrest]
|
||||
&BEGIN_PROVIDER [integer, ial0]
|
||||
&BEGIN_PROVIDER [logical*1, yham]
|
||||
&BEGIN_PROVIDER [logical*1, FAM1]
|
||||
&BEGIN_PROVIDER [integer, nlientot]
|
||||
&BEGIN_PROVIDER [real*8, xt,(maxlien)]
|
||||
&BEGIN_PROVIDER [real*8 , xjz,(maxlien)]
|
||||
&BEGIN_PROVIDER [real*8 , xv1]
|
||||
&BEGIN_PROVIDER [integer, iliatom1,(maxlien)]
|
||||
&BEGIN_PROVIDER [integer, iliatom2,(maxlien)]
|
||||
&BEGIN_PROVIDER [integer, ivoisl1,(6,maxlien)]
|
||||
&BEGIN_PROVIDER [real*8, Emin]
|
||||
&BEGIN_PROVIDER [real*8, Emax]
|
||||
&BEGIN_PROVIDER [integer, M0]
|
||||
&BEGIN_PROVIDER [integer, nalpha]
|
||||
&BEGIN_PROVIDER [integer, nbeta]
|
||||
BEGIN_DOC
|
||||
! read data
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
logical*1 ysuiv
|
||||
logical*1 yec
|
||||
logical*1 yw
|
||||
logical y(natomax)
|
||||
logical ykl(maxlien)
|
||||
logical yplac2(maxlien)
|
||||
logical yplac(maxlien)
|
||||
! integer,allocatable :: l1(:),l2(:),ktyp(:)
|
||||
integer :: ityp
|
||||
!C real*8,allocatable :: xjjz(:),xjjxy(:)
|
||||
!C real*8,allocatable :: xtt(:)
|
||||
integer :: iprec,maxda2,niter,ngao,nvec,numero,nes4
|
||||
integer :: ilien(natomax,natomax)
|
||||
integer :: nlien,ilien2(natomax,natomax)
|
||||
real*8 xjxy(maxlien)
|
||||
integer :: nvois1(natomax),ikx(maxlien)
|
||||
integer :: iech(natomax,natomax)
|
||||
integer :: ltyp(maxlien),nvois(natomax),ivois1(6,natomax)
|
||||
integer :: nvoisl1(maxlien)
|
||||
integer :: i,ik,ikk,ikl,ik1,ik2,iiki,j,il,il2,il3,il4
|
||||
integer :: kko,kkio1,kkio2,kkio1ou,klo1,l,nlientot2
|
||||
integer :: klo2,kat1,kat2,ii,jclust,kl,jk,nplac
|
||||
integer :: jplac(2,maxlien),iplac(4,maxplac)
|
||||
real*8 xj1
|
||||
real*8 xj2
|
||||
real*8 xt1
|
||||
real*8 xt2
|
||||
real*8 xv2
|
||||
! real*8 xv1
|
||||
real*8 xv3
|
||||
real*8 xbJ
|
||||
real*8 xbT
|
||||
real*8 xspar
|
||||
real*8 xsperp
|
||||
real*8 xseuil
|
||||
real*8 xeneparJ
|
||||
real*8 xeneparT
|
||||
real*8 xeneperpJ
|
||||
real*8 xeneperpT
|
||||
real*8 xenediagJ
|
||||
real*8 xenediagT
|
||||
!C allocate (xtt(maxlien))
|
||||
!C allocate (xjjz(maxlien))
|
||||
!C allocate (xjjxy(maxlien))
|
||||
|
||||
!C NAMELIST/hamilton/yham,FAM1
|
||||
!C NAMELIST/clust/l1,l2,ktyp
|
||||
!C NAMELIST/integ/ityp,xjjz,xjjxy,xtt
|
||||
!C NAMELIST/param/xj1,xj2,xt1,xt2,xv1,xv2,xv3,xbJ,xbT,xeneperpJ, &
|
||||
!C xeneparJ,xenediagJ,xeneperpT,xeneparT,xenediagT,xspar,xsperp
|
||||
!C NAMELIST/infdia/isz,iprec,maxda2,niter,ngao,nvec,numero,nes4, &
|
||||
!C xseuil,ysuiv,yec
|
||||
! NAMELIST/scsrev1/Emin,Emax,M0
|
||||
|
||||
ilien2=0
|
||||
|
||||
yw=.FALSE.
|
||||
!-----mise a zero
|
||||
jclust=0
|
||||
natom=0
|
||||
nlientot=0
|
||||
do ikk=1,maxlien
|
||||
iliatom1(ikk)=0
|
||||
iliatom2(ikk)=0
|
||||
enddo
|
||||
do ik=1,natomax
|
||||
do j=1,natomax
|
||||
ilien(j,ik)=0
|
||||
iech(j,ik)=0
|
||||
enddo
|
||||
enddo
|
||||
!------------------Lecture Hamiltonien
|
||||
|
||||
FAM1=.TRUE.
|
||||
yham=.TRUE.
|
||||
write(6,*)'HAMILTONIEN t-J'
|
||||
write(6,*)'Le nombre de trou est : ',ntrou
|
||||
!---------------------------------------------
|
||||
write(6,*)' '
|
||||
write(6,*)' '
|
||||
write(6,*)'LECTURE DES ATOMES, DES LIAISONS, DES INTEGRALES'
|
||||
write(6,*)' '
|
||||
write(6,*)' '
|
||||
!-----------Lecture 1ier voisin
|
||||
! read(5,clust)
|
||||
jclust=jclust+1
|
||||
if(yw)write(6,*)' '
|
||||
write(6,*)'================ CLUSTER',jclust,'=================='
|
||||
write(6,*)' '
|
||||
!------------------------
|
||||
do i=1,maxlien
|
||||
if(l1(i).eq.0)EXIT
|
||||
nlien=i
|
||||
enddo
|
||||
|
||||
if(yw)write(6,*)(l1(i),i=1,maxlien)
|
||||
|
||||
write(6,*)'Liaisons entre les atomes',nlien
|
||||
|
||||
do i=1,natomax
|
||||
y(i)=.false.
|
||||
enddo
|
||||
do i=1,nlien
|
||||
ilien(l1(i),l2(i))=nlientot+i
|
||||
ilien(l2(i),l1(i))=nlientot+i
|
||||
if(l1(i).lt.l2(i))then
|
||||
iliatom1(nlientot+i)=l1(i)
|
||||
iliatom2(nlientot+i)=l2(i)
|
||||
else
|
||||
iliatom1(nlientot+i)=l2(i)
|
||||
iliatom2(nlientot+i)=l1(i)
|
||||
endif
|
||||
iech(l1(i),l2(i))=(-1)**(l2(i)-l1(i)+1)
|
||||
iech(l2(i),l1(i))=(-1)**(l2(i)-l1(i)+1)
|
||||
y(l1(i))=.true.
|
||||
y(l2(i))=.true.
|
||||
ltyp(nlientot+i)=ktyp(i)
|
||||
write(6,*)'Les atomes ',l1(i),' et ',l2(i),' forment la liaison', &
|
||||
ilien(l1(i),l2(i)),'qui est de type',ltyp(i)
|
||||
if(yw)write(6,*)'iliatom1',iliatom1(i)
|
||||
enddo
|
||||
nlientot=nlientot+nlien
|
||||
|
||||
do i=1,natomax
|
||||
if(y(i))natom=natom+1
|
||||
enddo
|
||||
write(6,*)'============================================='
|
||||
write(6,*)'Le nombre total d atomes est ',natom
|
||||
write(6,*)'============================================='
|
||||
|
||||
!----------------------------------------------------------------
|
||||
!----------------Voisins---------------------
|
||||
! nvois(ik)=nbre de voisins de ik
|
||||
! (ivois(ii,ik),ii=1,nvois(ik))=No des voisins
|
||||
!--------------------------------------------
|
||||
do ik=1,natom
|
||||
nvois1(ik)=0
|
||||
do ii=1,6
|
||||
ivois1(ii,ik)=0
|
||||
enddo
|
||||
enddo
|
||||
do ik=1,natom
|
||||
do ii=1,natom
|
||||
if (ilien(ik,ii).ne.0) then
|
||||
nvois1(ik)=nvois1(ik)+1
|
||||
ivois1(nvois1(ik),ik)=ii
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!----------------------------------------------------------------
|
||||
! calcul des liaisons voisines de type 1
|
||||
!-------------------------------------------------------
|
||||
do i=1,nlientot
|
||||
nvoisl1(i)=0
|
||||
do j=1,6
|
||||
ivoisl1(j,i)=0
|
||||
enddo
|
||||
enddo
|
||||
do i=1,natom
|
||||
do j=i+1,natom
|
||||
if(ilien(i,j).ne.0)then
|
||||
l=ilien(i,j)
|
||||
else
|
||||
EXIT
|
||||
endif
|
||||
do ik=1,nvois1(i)
|
||||
if(ivois1(ik,i).ne.j)then
|
||||
nvoisl1(l)=nvoisl1(l)+1
|
||||
ivoisl1(nvoisl1(l),l)=ilien(ivois1(ik,i),i)
|
||||
endif
|
||||
enddo
|
||||
do jk=1,nvois1(j)
|
||||
if(ivois1(jk,j).ne.i)then
|
||||
nvoisl1(l)=nvoisl1(l)+1
|
||||
ivoisl1(nvoisl1(l),l)=ilien(ivois1(jk,j),j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
ityp=3
|
||||
!C xjjz=(/.1000d0,-0.8d0,0.000d0/)
|
||||
!C xjjxy=(/.1000d0,-0.8d0,0.000d0/)
|
||||
!C xtt=(/-1.0000d0,0.d0,0.0d0/)
|
||||
|
||||
write(6,*)'Nombre de J differents',ityp
|
||||
do ikl=1,nlientot
|
||||
Ykl(ikl)=.false.
|
||||
enddo
|
||||
do il=1,nlientot
|
||||
write(6,*)'type de liaison',il,ltyp(il)
|
||||
enddo
|
||||
do iiki=1,ityp
|
||||
write(6,*)'type de J',xjjz(iiki)
|
||||
enddo
|
||||
do il=1,nlientot
|
||||
if(.not.ykl(il))then
|
||||
xjz(il)=xjjz(ltyp(il))
|
||||
write(6,*)'Parametres : Jz',il,'=',xjz(il)
|
||||
xjxy(il)=xjjxy(ltyp(il))
|
||||
write(6,*)'Parametres : Jxy',il,'=',xjxy(il)
|
||||
xt(il)=xtt(ltyp(il))
|
||||
write(6,*)'Parametre : t',il,'=',xt(il)
|
||||
ykl(il)=.true.
|
||||
endif
|
||||
enddo
|
||||
xbJ=0.00d0
|
||||
xbT=0.0d0
|
||||
xv1=0.0d0
|
||||
xv2=0.0d0
|
||||
xv3=0.0d0
|
||||
xt1=-0.20d0
|
||||
xt2=0.0d0
|
||||
xj1=0.01d0
|
||||
xj2=0.d0
|
||||
xeneparJ=0.000d0
|
||||
xeneparT=0.000d0
|
||||
xeneperpJ=0.000d0
|
||||
xeneperpT=0.000d0
|
||||
xenediagJ=0.000d0
|
||||
xenediagT=0.000d0
|
||||
xspar=-0.00d0
|
||||
xsperp=-0.00d0
|
||||
write(6,*)'coucoudslect3'
|
||||
write(6,*)'coucou'
|
||||
write(6,*)'Parametres pour le t-J'
|
||||
write(6,*)'xj1 = ',xj1
|
||||
write(6,*)'xj2 = ',xj2
|
||||
write(6,*)'xt1 = ',xt1
|
||||
write(6,*)'xt2 = ',xt2
|
||||
write(6,*)'xv1 = ',xv1
|
||||
write(6,*)'xv2 = ',xv2
|
||||
write(6,*)'xv3 = ',xv3
|
||||
write(6,*)'xbj = ',xbj
|
||||
write(6,*)'xbt = ',xbt
|
||||
write(6,*)'xeneparJ = ',xeneparJ
|
||||
write(6,*)'xeneperpJ = ',xeneperpJ
|
||||
write(6,*)'xeneparT = ',xeneparT
|
||||
write(6,*)'xeneperpT = ',xeneperpT
|
||||
write(6,*)'xenediagJ = ',xenediagJ
|
||||
write(6,*)'xenediagT = ',xenediagT
|
||||
write(6,*)'xspar = ',xspar
|
||||
write(6,*)'xsperp = ',xsperp
|
||||
!===================================================================
|
||||
!====================================================================
|
||||
! calcul des plaquettes pour un 2D t-J
|
||||
!===================================================================
|
||||
do ikl=1,nlientot
|
||||
yplac(ikl)=.false.
|
||||
IKX(ikl)=0
|
||||
enddo
|
||||
nplac=0
|
||||
do ikl=1,nlientot
|
||||
ik1=iliatom1(ikl)
|
||||
ik2=iliatom2(ikl)
|
||||
do kkio1=1,nvois1(ik1)
|
||||
do kkio2=1,nvois1(ik2)
|
||||
kat1=ivois1(kkio1,ik1)
|
||||
kat2=ivois1(kkio2,ik2)
|
||||
if(kat1.ne.ik2.and.kat2.ne.ik1)then
|
||||
if(ilien(kat1,kat2).ne.0)then
|
||||
klo1=ilien2(kat1,ik2)
|
||||
if (klo1 == 0) cycle
|
||||
klo2=ilien2(kat2,ik1)
|
||||
if (klo2 == 0) cycle
|
||||
if(.not.yplac2(klo1))then
|
||||
yplac2(klo1)=.true.
|
||||
yplac2(klo2)=.true.
|
||||
nplac=nplac+1
|
||||
il2=ilien(ik1,kat1)
|
||||
il3=ilien(ik2,kat2)
|
||||
il4=ilien(kat1,kat2)
|
||||
iplac(1,nplac)=ik1
|
||||
iplac(2,nplac)=ik2
|
||||
iplac(3,nplac)=kat1
|
||||
iplac(4,nplac)=kat2
|
||||
IKX(ikl)=IKX(ikl)+1
|
||||
IKX(il2)=IKX(il2)+1
|
||||
IKX(il3)=IKX(il3)+1
|
||||
IKX(il4)=IKX(il4)+1
|
||||
jplac(IKX(ikl),ikl)=nplac
|
||||
jplac(IKX(il2),il2)=nplac
|
||||
jplac(IKX(il3),il3)=nplac
|
||||
jplac(IKX(il4),il4)=nplac
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
write(6,*)'Le systeme comporte ',nplac,' plaquettes.'
|
||||
do kko=1,nplac
|
||||
write(6,*)'La plaquette ',kko,' est contituee des atomes',&
|
||||
iplac(1,kko),' ',iplac(2,kko),' ',iplac(3,kko),' et ',iplac(4,kko)
|
||||
enddo
|
||||
!===================================================================
|
||||
! isz=0
|
||||
IPREC=8
|
||||
maxda2=20
|
||||
NITER=280
|
||||
ngao=100
|
||||
nvec=8
|
||||
numero=1
|
||||
NES4=0
|
||||
xseuil=1.0E-008
|
||||
ysuiv=.FALSE.
|
||||
yec=.TRUE.
|
||||
write(6,*)'Spin total',isz
|
||||
write(6,*)'Nombre de vecteurs demande',nvec
|
||||
write(6,*)'Nombre maximal d iterations de Davidson',niter
|
||||
write(6,*)'Vecteur calcule le plus bas',numero
|
||||
write(6,*)'Variable Nes4 (vecteurs d essai)',nes4
|
||||
write(6,*)'Nombre de determinants en donnees',ngao
|
||||
write(6,*)'Variable Ysuiv (suivre le vecteur initial)',ysuiv
|
||||
write(6,*)'Seuil au dela duquel seront ecrits les vecteurs',xseuil
|
||||
write(6,*)'Option d ecriture des determinants sur FIL2',yec
|
||||
! write(6,*)Emin
|
||||
! write(6,*)Emax
|
||||
! write(6,*)M0
|
||||
if(yham)then
|
||||
IAL0=(natom-ntrou)/2+mod(natom-ntrou,2)+isz
|
||||
else
|
||||
IAL0=(natom)/2+mod(natom,2)+isz
|
||||
endif
|
||||
write(6,*)'=======nombre de centres de spin alpha=====',ial0
|
||||
natrest=natom-ntrou
|
||||
|
||||
!C calculating nalpha and nbeta
|
||||
if(mod(natom-ntrou+2*isz,2).eq.0)then
|
||||
nalpha=(natom-ntrou+2*isz)/2
|
||||
nbeta=(natom -ntrou-2*isz)/2
|
||||
if(((natom-ntrou)/2).eq.isz)then
|
||||
nbeta=0
|
||||
endif
|
||||
else
|
||||
nalpha=(natom-ntrou+2*isz+1)/2
|
||||
nbeta=(natom -ntrou-2*isz-1)/2
|
||||
if(((natom-ntrou+1)/2).eq.isz)then
|
||||
nbeta=0
|
||||
endif
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
22
natomax.irp.f
Normal file
22
natomax.irp.f
Normal file
@ -0,0 +1,22 @@
|
||||
BEGIN_PROVIDER [integer, natomax]
|
||||
&BEGIN_PROVIDER [integer, jrangmax]
|
||||
&BEGIN_PROVIDER [integer, maxial]
|
||||
&BEGIN_PROVIDER [integer, maxlien]
|
||||
&BEGIN_PROVIDER [integer, maxplac]
|
||||
&BEGIN_PROVIDER [integer, maxdet]
|
||||
&BEGIN_PROVIDER [integer, nrows]
|
||||
BEGIN_DOC
|
||||
! provides natomax=22
|
||||
! provides jrangmax=705432
|
||||
! provides maxial=20
|
||||
! provides maxlien=42
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
natomax=700
|
||||
jrangmax=10705432
|
||||
maxial=20
|
||||
maxlien=700
|
||||
maxplac=20
|
||||
maxdet=10000
|
||||
END_PROVIDER
|
9
nnk.irp.f
Normal file
9
nnk.irp.f
Normal file
@ -0,0 +1,9 @@
|
||||
BEGIN_PROVIDER [integer, nnk]
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! provides nnk = total number of non zero elements in H
|
||||
END_DOC
|
||||
|
||||
nnk=0
|
||||
END_PROVIDER
|
13
nt1.irp.f
Normal file
13
nt1.irp.f
Normal file
@ -0,0 +1,13 @@
|
||||
BEGIN_PROVIDER [integer(kind=selected_int_kind(16)), nt1]
|
||||
BEGIN_DOC
|
||||
! calculates the number of det the 3's moving
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(kind=selected_int_kind(16))::natom2
|
||||
|
||||
! call combin(idet1(1,nt1+1),natom,ntrou,nt1,32,jrangmax)
|
||||
natom2=natom
|
||||
if(FAM1)natom2=natom/2
|
||||
nt1= nint(gamma(real(natom2+1,16))/(gamma(real(natom2-ntrou+1,16))*gamma(real(ntrou+1,16))),selected_int_kind(16))
|
||||
write(6,*)'nt1',nt1
|
||||
END_PROVIDER
|
10
nt2.irp.f
Normal file
10
nt2.irp.f
Normal file
@ -0,0 +1,10 @@
|
||||
BEGIN_PROVIDER [integer(kind=selected_int_kind(16)), nt2]
|
||||
BEGIN_DOC
|
||||
! calculates the number of det the 1's moving
|
||||
END_DOC
|
||||
|
||||
|
||||
! call combin(idet2(1,nt2+1),natrest,ial0,nt2,32,jrangmax)
|
||||
nt2= nint(gamma(real(natom-ntrou+1,16))/((gamma(real(nalpha+1,16))*gamma(real(nbeta+1,16)))),selected_int_kind(16))
|
||||
print *,"nt2=",nt2
|
||||
END_PROVIDER
|
8
prodcol.irp.f
Normal file
8
prodcol.irp.f
Normal file
@ -0,0 +1,8 @@
|
||||
BEGIN_PROVIDER[integer, col,(natomax)]
|
||||
&BEGIN_PROVIDER[integer, countcol]
|
||||
&BEGIN_PROVIDER[integer, countcolfull,(nrows)]
|
||||
implicit none
|
||||
col=0d0
|
||||
countcol=0
|
||||
countcolfull=0
|
||||
END_PROVIDER
|
4
prodval.irp.f
Normal file
4
prodval.irp.f
Normal file
@ -0,0 +1,4 @@
|
||||
BEGIN_PROVIDER[real*8, val,(natomax)]
|
||||
implicit none
|
||||
val=0d0
|
||||
END_PROVIDER
|
26
provide_clust.irp.f
Normal file
26
provide_clust.irp.f
Normal file
@ -0,0 +1,26 @@
|
||||
BEGIN_PROVIDER[integer,l1, (maxlien)]
|
||||
&BEGIN_PROVIDER[integer,l2, (maxlien)]
|
||||
&BEGIN_PROVIDER[integer,ktyp,(maxlien)]
|
||||
&BEGIN_PROVIDER [real*8, xtt ,(maxlien)]
|
||||
&BEGIN_PROVIDER[real*8, xjjz ,(maxlien)]
|
||||
&BEGIN_PROVIDER[real*8, xjjxy,(maxlien)]
|
||||
&BEGIN_PROVIDER [integer, ntrou]
|
||||
&BEGIN_PROVIDER [integer, isz]
|
||||
implicit none
|
||||
! integer::i
|
||||
! open(unit=11,file="l1.dat",form="formatted")
|
||||
! open(unit=12,file="l2.dat",form="formatted")
|
||||
! open(unit=13,file="ktyp.dat",form="formatted")
|
||||
! rewind(11)
|
||||
! rewind(12)
|
||||
! rewind(13)
|
||||
! do i=1,42
|
||||
! read(11,*)l1(i)
|
||||
! print *,l1(i)
|
||||
! read(12,*)l2(i)
|
||||
! read(13,*)ktyp(i)
|
||||
! enddo
|
||||
! close(11)
|
||||
! close(12)
|
||||
! close(13)
|
||||
END_PROVIDER
|
6
pstartend.irp.f
Normal file
6
pstartend.irp.f
Normal file
@ -0,0 +1,6 @@
|
||||
BEGIN_PROVIDER[integer, istart]
|
||||
implicit none
|
||||
|
||||
istart=0
|
||||
|
||||
END_PROVIDER
|
15
rank.irp.f
Normal file
15
rank.irp.f
Normal file
@ -0,0 +1,15 @@
|
||||
BEGIN_PROVIDER [integer, rank]
|
||||
&BEGIN_PROVIDER [integer, rank_16]
|
||||
BEGIN_DOC
|
||||
! calculates the rank of matrix
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
rank=nt1*nt2
|
||||
if(MOD(rank,16).eq.0)then
|
||||
rank_16=rank
|
||||
else
|
||||
rank_16=rank+16-MOD(rank,16)
|
||||
endif
|
||||
END_PROVIDER
|
211
read2.c
Normal file
211
read2.c
Normal file
@ -0,0 +1,211 @@
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
#include <ctype.h>
|
||||
#include <string.h>
|
||||
#include "read2.h"
|
||||
|
||||
void Data_new(FILE* file, Data* dat) {
|
||||
|
||||
//ata* dat = (Data*)malloc(sizeof(Data));
|
||||
char line[256];
|
||||
char *token;
|
||||
const char *delim=",";
|
||||
size_t arrayIdx=0;
|
||||
int count=0;
|
||||
|
||||
while (fgets(line, sizeof(line), file)) {
|
||||
|
||||
/* note that fgets don't strip the terminating \n, checking its
|
||||
presence would allow to handle lines longer that sizeof(line) */
|
||||
if (count != 11){
|
||||
count++;
|
||||
switch(count){
|
||||
case 1:
|
||||
dat->n=atol(line);
|
||||
break;
|
||||
case 2:
|
||||
dat->nnz=atol(line);
|
||||
break;
|
||||
case 3:
|
||||
dat->npar=atol(line);
|
||||
break;
|
||||
case 4:
|
||||
dat->ntrou=atol(line);
|
||||
break;
|
||||
case 5:
|
||||
dat->isz=atol(line);
|
||||
break;
|
||||
case 6:
|
||||
arrayIdx=0;
|
||||
for (token = strtok(line, delim); token != NULL; token = strtok(NULL, delim))
|
||||
{
|
||||
double val;
|
||||
char *unconverted;
|
||||
/**
|
||||
* Convert the next token to a float value
|
||||
*/
|
||||
val = strtol(token, &unconverted, 10);
|
||||
if (!isspace(*unconverted) && *unconverted != 0)
|
||||
{
|
||||
/**
|
||||
* Bad input string. Again, we just bail.
|
||||
*/
|
||||
fprintf(stderr, "\"%s\" is not a valid floating-point number\n", token);
|
||||
break;
|
||||
}
|
||||
else
|
||||
{
|
||||
dat->l1[arrayIdx++] = val;
|
||||
}
|
||||
}
|
||||
break;
|
||||
case 7:
|
||||
arrayIdx=0;
|
||||
for (token = strtok(line, delim); token != NULL; token = strtok(NULL, delim))
|
||||
{
|
||||
double val;
|
||||
char *unconverted;
|
||||
/**
|
||||
* Convert the next token to a float value
|
||||
*/
|
||||
val = strtol(token, &unconverted, 10);
|
||||
if (!isspace(*unconverted) && *unconverted != 0)
|
||||
{
|
||||
/**
|
||||
* Bad input string. Again, we just bail.
|
||||
*/
|
||||
fprintf(stderr, "\"%s\" is not a valid floating-point number\n", token);
|
||||
break;
|
||||
}
|
||||
else
|
||||
{
|
||||
dat->l2[arrayIdx++] = val;
|
||||
}
|
||||
}
|
||||
break;
|
||||
case 8:
|
||||
arrayIdx=0;
|
||||
for (token = strtok(line, delim); token != NULL; token = strtok(NULL, delim))
|
||||
{
|
||||
double val;
|
||||
char *unconverted;
|
||||
/**
|
||||
* Convert the next token to a float value
|
||||
*/
|
||||
val = strtol(token, &unconverted, 10);
|
||||
if (!isspace(*unconverted) && *unconverted != 0)
|
||||
{
|
||||
/**
|
||||
* Bad input string. Again, we just bail.
|
||||
*/
|
||||
fprintf(stderr, "\"%s\" is not a valid floating-point number\n", token);
|
||||
break;
|
||||
}
|
||||
else
|
||||
{
|
||||
dat->ktyp[arrayIdx++] = val;
|
||||
}
|
||||
}
|
||||
break;
|
||||
case 9:
|
||||
arrayIdx=0;
|
||||
for (token = strtok(line, delim); token != NULL; token = strtok(NULL, delim))
|
||||
{
|
||||
double val;
|
||||
char *unconverted;
|
||||
/**
|
||||
* Convert the next token to a float value
|
||||
*/
|
||||
val = strtof(token, &unconverted);
|
||||
if (!isspace(*unconverted) && *unconverted != 0)
|
||||
{
|
||||
/**
|
||||
* Bad input string. Again, we just bail.
|
||||
*/
|
||||
fprintf(stderr, "\"%s\" is not a valid floating-point number\n", token);
|
||||
break;
|
||||
}
|
||||
else
|
||||
{
|
||||
dat->xjjz[arrayIdx++] = val;
|
||||
}
|
||||
}
|
||||
break;
|
||||
case 10:
|
||||
arrayIdx=0;
|
||||
for (token = strtok(line, delim); token != NULL; token = strtok(NULL, delim))
|
||||
{
|
||||
double val;
|
||||
char *unconverted;
|
||||
/**
|
||||
* Convert the next token to a float value
|
||||
*/
|
||||
val = strtof(token, &unconverted);
|
||||
if (!isspace(*unconverted) && *unconverted != 0)
|
||||
{
|
||||
/**
|
||||
* Bad input string. Again, we just bail.
|
||||
*/
|
||||
fprintf(stderr, "\"%s\" is not a valid floating-point number\n", token);
|
||||
break;
|
||||
}
|
||||
else
|
||||
{
|
||||
dat->xjjxy[arrayIdx++] = val;
|
||||
}
|
||||
}
|
||||
break;
|
||||
case 11:
|
||||
arrayIdx=0;
|
||||
for (token = strtok(line, delim); token != NULL; token = strtok(NULL, delim))
|
||||
{
|
||||
double val;
|
||||
char *unconverted;
|
||||
/**
|
||||
* Convert the next token to a float value
|
||||
*/
|
||||
val = strtof(token, &unconverted);
|
||||
if (!isspace(*unconverted) && *unconverted != 0)
|
||||
{
|
||||
/**
|
||||
* Bad input string. Again, we just bail.
|
||||
*/
|
||||
fprintf(stderr, "\"%s\" is not a valid floating-point number\n", token);
|
||||
break;
|
||||
}
|
||||
else
|
||||
{
|
||||
dat->xtt[arrayIdx++] = val;
|
||||
}
|
||||
}
|
||||
break;
|
||||
} /* end of switch */
|
||||
|
||||
} /* end of the input file */
|
||||
|
||||
} /* end of loop */
|
||||
|
||||
//return dat;
|
||||
}
|
||||
|
||||
/*
|
||||
int main(int argc, char* argv[])
|
||||
{
|
||||
char const* const fileName = argv[1];
|
||||
FILE* file = fopen(fileName, "r");
|
||||
|
||||
Data *getdata=Data_new(file);
|
||||
|
||||
fclose(file);
|
||||
|
||||
printf("n=%d,nnz=%d,npar=%d\n",getdata->n,getdata->nnz,getdata->npar);
|
||||
for(int i=0;i<7;i++){
|
||||
printf("l1(%d)=%d l2(%d)=%d l3(%d)=%d\n",i,getdata->l1[i],i,getdata->l2[i],i,getdata->l3[i]);
|
||||
}
|
||||
for(int i=0;i<7;i++){
|
||||
printf("xjjz(%d)=%f xjjxy(%d)=%f xtt(%d)=%f\n",i,getdata->xjjz[i],i,getdata->xjjxy[i],i,getdata->xtt[i]);
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
*/
|
20
read2.h
Normal file
20
read2.h
Normal file
@ -0,0 +1,20 @@
|
||||
#include <stdio.h>
|
||||
#include <slepceps.h>
|
||||
#include <stdlib.h>
|
||||
#include <ctype.h>
|
||||
#include <string.h>
|
||||
|
||||
typedef struct {
|
||||
PetscInt n;
|
||||
long int nnz,npar;
|
||||
long int ntrou,isz;
|
||||
long int l1[700];
|
||||
long int l2[700];
|
||||
long int ktyp[700];
|
||||
double xjjz[700];
|
||||
double xjjxy[700];
|
||||
double xtt[700];
|
||||
|
||||
} Data ;
|
||||
|
||||
void Data_new(FILE* , Data* );
|
86
searchdet.irp.f
Normal file
86
searchdet.irp.f
Normal file
@ -0,0 +1,86 @@
|
||||
subroutine searchdet(det,add,deth,addh)
|
||||
BEGIN_DOC
|
||||
! this subroutine is at the heart of the idea
|
||||
! it will generate all the determinants in a fixed order
|
||||
! then find the posistion of the determinant given and
|
||||
! return it's position in add.
|
||||
END_DOC
|
||||
integer(kind=selected_int_kind(16)),INTENT(INOUT)::det
|
||||
integer(kind=selected_int_kind(16)),INTENT(INOUT)::add
|
||||
integer(kind=selected_int_kind(16)),INTENT(INOUT)::deth
|
||||
integer(kind=selected_int_kind(16)),INTENT(INOUT)::addh
|
||||
integer(kind=selected_int_kind(16))::dethsh
|
||||
integer(kind=selected_int_kind(16))::a
|
||||
integer(kind=selected_int_kind(16))::i
|
||||
integer::const
|
||||
i=1
|
||||
a=0
|
||||
add=0
|
||||
const=0
|
||||
|
||||
If(ntrou.ge.1)then
|
||||
|
||||
const=0
|
||||
dethsh = ISHFT(deth,-natom/2)
|
||||
addh=0
|
||||
! i=nt1
|
||||
do while (i.le.(nt1))
|
||||
if(a.eq.dethsh)then
|
||||
addh=i-1
|
||||
EXIT
|
||||
endif
|
||||
|
||||
i+=1
|
||||
a+=1
|
||||
do while(popcnt(a).ne.ntrou)
|
||||
a+=1
|
||||
enddo
|
||||
enddo
|
||||
if(a.eq.dethsh .and. addh.eq.0)then
|
||||
addh=nt1
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
!C if det=0 then exit
|
||||
a=0
|
||||
i=0
|
||||
count=0
|
||||
if(a.eq.det)then
|
||||
add=1
|
||||
Return
|
||||
endif
|
||||
|
||||
do while (i.le.(nt2))
|
||||
if(a.eq.det)then
|
||||
if(a.eq.1)then
|
||||
add=i
|
||||
count=-1
|
||||
EXIT
|
||||
else
|
||||
add=i
|
||||
count=-1
|
||||
EXIT
|
||||
endif
|
||||
endif
|
||||
|
||||
i+=1
|
||||
a+=1
|
||||
!C write(6,16)a,a,i-2
|
||||
do while(popcnt(a).ne.nbeta)
|
||||
a+=1
|
||||
enddo
|
||||
enddo
|
||||
if(a.eq.det .and. count.ne.-1)then
|
||||
add=i-1
|
||||
endif
|
||||
|
||||
|
||||
10 FORMAT(B64,I8,F8.2)
|
||||
15 FORMAT(B64,I8,I8,I8)
|
||||
11 FORMAT(B64,I3,B64)
|
||||
12 FORMAT(I5,$)
|
||||
13 FORMAT(B64,B64)
|
||||
14 FORMAT(B64,I8)
|
||||
16 FORMAT(B64,I8,I8)
|
||||
end
|
140
searchdetfull.irp.f
Normal file
140
searchdetfull.irp.f
Normal file
@ -0,0 +1,140 @@
|
||||
subroutine searchdetfull()
|
||||
BEGIN_DOC
|
||||
! this subroutine is at the heart of the idea
|
||||
! it will generate all the determinants in a fixed order
|
||||
! then find the posistion of the determinant given and
|
||||
! return it's position in add.
|
||||
END_DOC
|
||||
! integer(kind=selected_int_kind(16)),INTENT(INOUT)::foundetadr(maxlien,4)
|
||||
integer(kind=selected_int_kind(16))::add
|
||||
! integer(kind=selected_int_kind(16)),INTENT(INOUT)::deth
|
||||
integer(kind=selected_int_kind(16))::dethsh
|
||||
integer(kind=selected_int_kind(16))::addh
|
||||
integer(kind=selected_int_kind(16))::a
|
||||
integer(kind=selected_int_kind(16))::i
|
||||
integer::const,count
|
||||
i=1
|
||||
a=0
|
||||
add=0
|
||||
const=0
|
||||
count=1
|
||||
If(ntrou.ge.1)then
|
||||
|
||||
const=0
|
||||
a=0
|
||||
addh=0
|
||||
i=1
|
||||
dethsh = ISHFT(foundaddh(count,1),-natom/2)
|
||||
do while (i.le.(2*nt1))
|
||||
if(a.eq.dethsh)then
|
||||
addh=i-1
|
||||
foundaddh(count,2)=addh
|
||||
count+=1
|
||||
dethsh = ISHFT(foundaddh(count,1),-natom/2)
|
||||
do while(count .le. detfound .and. a .eq. dethsh)
|
||||
foundaddh(count,2)=addh
|
||||
count+=1
|
||||
dethsh = ISHFT(foundaddh(count,1),-natom/2)
|
||||
enddo
|
||||
if(count.gt.detfound)then
|
||||
EXIT
|
||||
endif
|
||||
endif
|
||||
|
||||
i+=1
|
||||
! const=1
|
||||
a+=1
|
||||
! do while(popcnt(a).ne.ntrou .or. const==1)
|
||||
do while(popcnt(a).ne.ntrou)
|
||||
a+=1
|
||||
! const=0
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if(a.eq.foundaddh(count,1))then
|
||||
addh=i-1
|
||||
foundaddh(count,2)=addh
|
||||
count+=1
|
||||
dethsh = ISHFT(foundaddh(count,1),-natom/2)
|
||||
do while(count .le. detfound .and. a .eq. foundaddh(count,1))
|
||||
foundaddh(count,2)=addh
|
||||
count+=1
|
||||
dethsh = ISHFT(foundaddh(count,1),-natom/2)
|
||||
enddo
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
!C if det=0 then exit
|
||||
a=0
|
||||
i=1
|
||||
count=1
|
||||
const=0
|
||||
if(a.eq.foundadd(count,1))then
|
||||
add=1
|
||||
foundadd(count,2)=add
|
||||
count+=1
|
||||
do while(foundadd(count,1).eq.a .and. count.le.detfound)
|
||||
foundadd(count,2)=add
|
||||
count+=1
|
||||
enddo
|
||||
endif
|
||||
|
||||
do while (i.le.(nt2) .and. count .le.detfound)
|
||||
if(a.eq.foundadd(count,1))then
|
||||
if(a.eq.1)then
|
||||
add=i-1
|
||||
foundadd(count,2)=add
|
||||
count+=1
|
||||
do while(foundadd(count,1).eq.a .and. count.le.detfound)
|
||||
foundadd(count,2)=add
|
||||
count+=1
|
||||
enddo
|
||||
if(count.eq.detfound)then
|
||||
const=-1
|
||||
EXIT
|
||||
endif
|
||||
else
|
||||
add=i-1
|
||||
foundadd(count,2)=add
|
||||
count+=1
|
||||
do while(foundadd(count,1).eq.a .and. count.le.detfound)
|
||||
foundadd(count,2)=add
|
||||
count+=1
|
||||
enddo
|
||||
if(count.gt.detfound)then
|
||||
const=-1
|
||||
EXIT
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
||||
i+=1
|
||||
a+=1
|
||||
!C write(6,16)a,a,i-2
|
||||
do while(popcnt(a).ne.nbeta)
|
||||
a+=1
|
||||
enddo
|
||||
enddo
|
||||
! if(a.eq.foundadd(count,1) .and. foundadd(count,1).eq.0)then
|
||||
if(a.eq.foundadd(count,1) .and. foundadd(count,2) .eq. 0)then
|
||||
foundadd(count,2) = nt2
|
||||
count+=1
|
||||
do while(foundadd(count,1).eq.a .and. count.le.detfound)
|
||||
foundadd(count,2)=nt2
|
||||
count+=1
|
||||
enddo
|
||||
endif
|
||||
! do i=1,detfound
|
||||
! write(6,16)foundadd(i,1) ,foundadd(i,2),foundadd(i,3)
|
||||
! write(6,16)foundaddh(i,1),foundaddh(i,2),foundaddh(i,3)
|
||||
! enddo
|
||||
|
||||
10 FORMAT(B64,I8,F8.2)
|
||||
15 FORMAT(B64,I8,I8,I8)
|
||||
11 FORMAT(B64,I3,B64)
|
||||
12 FORMAT(I5,$)
|
||||
13 FORMAT(B64,B64)
|
||||
14 FORMAT(B64,I8)
|
||||
16 FORMAT(B64,I8,I8)
|
||||
end
|
32
sort.irp.f
Normal file
32
sort.irp.f
Normal file
@ -0,0 +1,32 @@
|
||||
subroutine sort()
|
||||
implicit none
|
||||
integer::i,j,ord,ordh
|
||||
integer(kind=selected_int_kind(16))::add,addh,det,deth,addt
|
||||
|
||||
do i=1,detfound-1
|
||||
do j=i+1,detfound
|
||||
if(foundaddh(i,1).gt.foundaddh(j,1))then
|
||||
deth = foundaddh(i,1)
|
||||
foundaddh(i,1) = foundaddh(j,1)
|
||||
foundaddh(j,1) = deth
|
||||
addh = foundaddh(i,2)
|
||||
foundaddh(i,2) = foundaddh(j,2)
|
||||
foundaddh(j,2) = addh
|
||||
ordh = foundaddh(i,3)
|
||||
foundaddh(i,3) = foundaddh(j,3)
|
||||
foundaddh(j,3) = ordh
|
||||
endif
|
||||
if(foundadd(i,1).gt.foundadd(j,1))then
|
||||
det = foundadd(i,1)
|
||||
foundadd(i,1) = foundadd(j,1)
|
||||
foundadd(j,1) = det
|
||||
add = foundadd(i,2)
|
||||
foundadd(i,2) = foundadd(j,2)
|
||||
foundadd(j,2) = add
|
||||
ord = foundadd(i,3)
|
||||
foundadd(i,3) = foundadd(j,3)
|
||||
foundadd(j,3) = ord
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
15
stimsyr.h
Normal file
15
stimsyr.h
Normal file
@ -0,0 +1,15 @@
|
||||
void unit_l1_(
|
||||
long int *,
|
||||
long int *,
|
||||
long int *,
|
||||
long int *,
|
||||
long int *,
|
||||
double *,
|
||||
double *,
|
||||
double *,
|
||||
long int *,
|
||||
long int *,
|
||||
long int *,
|
||||
long int *,
|
||||
double *);
|
||||
|
93
unit_FIL44.irp.f
Normal file
93
unit_FIL44.irp.f
Normal file
@ -0,0 +1,93 @@
|
||||
subroutine unit(tistart,tcountcol,tcol,tval)
|
||||
|
||||
BEGIN_DOC
|
||||
! file units for writing
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i,j,k,ia1,ia2,l,m,chcind,chcval,ii,tistart2
|
||||
integer :: count,unit_44,unit_33
|
||||
integer :: iat,nbtots
|
||||
integer(kind=selected_int_kind(16))::iaa
|
||||
integer :: kkio,kkiok,n,nz,cdiag,cexdiag
|
||||
integer,allocatable ::ideter1(:),ideter2(:),deti(:),detj(:)
|
||||
integer(kind=selected_int_kind(16)),dimension(maxlien) ::tl1,tl2,tktyp
|
||||
integer(kind=selected_int_kind(16)),dimension(nrows)::tcountcol
|
||||
integer(kind=selected_int_kind(16))::tistart
|
||||
real*8,dimension(maxlien)::tval
|
||||
integer(kind=selected_int_kind(16)),dimension(maxlien)::tcol
|
||||
real*8 :: xmat
|
||||
integer :: ik,imat4,iaa2,iik
|
||||
integer :: ik1,ik2,jmat4,IC,ikmax,ikmin
|
||||
real*8 :: dmat4
|
||||
logical :: yw
|
||||
! BEGIN_DOC
|
||||
! provides unit of FIL33 & FIL44
|
||||
! END_DOC
|
||||
|
||||
allocate (ideter2(natomax))
|
||||
! allocate (tcol(natomax))
|
||||
! allocate (tval(natomax))
|
||||
|
||||
countcol=0
|
||||
unit_44=44
|
||||
unit_33=33
|
||||
nnk=0
|
||||
xmat=0d0
|
||||
count=0
|
||||
cdiag=1
|
||||
cexdiag=0
|
||||
tistart2=tistart
|
||||
|
||||
|
||||
do i=1,natomax
|
||||
col(i)=0
|
||||
val(i)=0d0
|
||||
tval(i)=0d0
|
||||
tcol(i)=0
|
||||
enddo
|
||||
tcountcol=0
|
||||
countcol=0
|
||||
xmat=0d0
|
||||
count=0
|
||||
|
||||
! tistart=tistart
|
||||
i=1+tistart/nt2
|
||||
k=1+mod(tistart , nt2)
|
||||
|
||||
! call getdet(tistart,ideter2)
|
||||
! deter=ideter2
|
||||
! Touch deter
|
||||
! call adr(deter,iaa)
|
||||
! call elem_diag(xmat)
|
||||
! countcol+=1
|
||||
! col(countcol)=iaa
|
||||
! val(countcol)=xmat*1.0d0
|
||||
|
||||
call extra_diag(tistart)
|
||||
|
||||
tcountcol=countcolfull
|
||||
do i=1,maxlien
|
||||
if(col(i).ne.0)then
|
||||
if(val(i) .ne. 0 .or. col(i).eq.tistart2)then
|
||||
tcol(i)=col(i)
|
||||
tval(i)=val(i)
|
||||
endif
|
||||
if(col(i).eq.tistart2)then
|
||||
cexdiag+=1
|
||||
elseif(cexdiag .eq. countcolfull(cdiag))then
|
||||
cexdiag=0
|
||||
if(cdiag.lt.nrows)then
|
||||
cdiag+=1
|
||||
endif
|
||||
tistart2+=1
|
||||
else
|
||||
cexdiag+=1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
! print *,"tistart =", tistart,"countcol =", countcol,"\n",(tcountcol(i),i=1,nrows)
|
||||
! print *,""
|
||||
! print *,(tcol(i),i=1,maxlien)
|
||||
deallocate(ideter2)
|
||||
end
|
45
unit_l1.irp.f
Normal file
45
unit_l1.irp.f
Normal file
@ -0,0 +1,45 @@
|
||||
subroutine unit_l1(tl1,&
|
||||
tl2, &
|
||||
tktyp, &
|
||||
tistart, &
|
||||
tnrows, &
|
||||
txjjxy, &
|
||||
txjjz , &
|
||||
txtt , &
|
||||
tcountcol, &
|
||||
tntrou, &
|
||||
tisz, &
|
||||
tcol,tval)
|
||||
implicit none
|
||||
integer,INTENT(INOUT)::tistart, tnrows, tntrou, tisz
|
||||
integer::i
|
||||
real*8,INTENT(INOUT)::tval(maxlien)
|
||||
integer(kind=selected_int_kind(16)),INTENT(INOUT)::tcol(maxlien)
|
||||
integer(kind=selected_int_kind(16)),INTENT(INOUT),dimension(tnrows)::tcountcol
|
||||
integer(kind=selected_int_kind(16)),INTENT(INOUT)::tl1(maxlien),tl2(maxlien),tktyp(maxlien)
|
||||
real*8,INTENT(INOUT)::txtt(maxlien),txjjz(maxlien),txjjxy(maxlien)
|
||||
|
||||
nrows = tnrows
|
||||
provide nrows
|
||||
do i=1,maxlien
|
||||
l1(i)=tl1(i)
|
||||
l2(i)=tl2(i)
|
||||
ktyp(i)=tktyp(i)
|
||||
xtt(i) = txtt(i)
|
||||
xjjxy(i) = txjjxy(i)
|
||||
xjjz (i) = txjjz (i)
|
||||
enddo
|
||||
ntrou = tntrou
|
||||
isz = tisz
|
||||
tcol=0
|
||||
tval=0d0
|
||||
provide l1 l2 ktyp xtt xjjxy xjjz ntrou
|
||||
!print *,"l1"
|
||||
!print *,l1
|
||||
!print *,"xjjz"
|
||||
!print *,xjjz
|
||||
call unit(tistart, tcountcol,tcol,tval)
|
||||
|
||||
end
|
||||
|
||||
|
94
ylogic.irp.f
Normal file
94
ylogic.irp.f
Normal file
@ -0,0 +1,94 @@
|
||||
! SUBROUTINE ylogic(ideter,yalt,ytrou,yrep1)
|
||||
BEGIN_PROVIDER [logical, yalt,(maxlien)]
|
||||
&BEGIN_PROVIDER [logical, ytrou,(maxlien)]
|
||||
&BEGIN_PROVIDER [logical, yrep1,(maxlien)]
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! provides the important logical units
|
||||
! for the presence of holes (ytrou) and
|
||||
! an alternance (yalt) or a rep (yrep)
|
||||
END_DOC
|
||||
|
||||
integer :: i,il
|
||||
integer :: ik1,ik2
|
||||
integer :: ntr,nalt,naltmax
|
||||
integer :: itypl(maxlien)
|
||||
logical :: yw
|
||||
|
||||
! write(6,*)'in elem_diag'
|
||||
|
||||
!---mise a zero
|
||||
nalt=0
|
||||
ntr=0
|
||||
yw=.FALSE.
|
||||
do il=1,nlientot
|
||||
itypl(il)=0
|
||||
yalt(il)=.false.
|
||||
ytrou(il)=.false.
|
||||
yrep1(il)=.false.
|
||||
enddo
|
||||
!---
|
||||
|
||||
if(yw)write(6,*)'ideter',(deter(il),il=1,natom)
|
||||
|
||||
do il=1,nlientot
|
||||
|
||||
ik1=iliatom1(il)
|
||||
ik2=iliatom2(il)
|
||||
|
||||
if(yw)write(6,*)'ik1',ik1,'ik2',ik2
|
||||
if(deter(ik1).eq.deter(ik2).and. &
|
||||
deter(ik1).eq.3)then
|
||||
yrep1(il)=.true.
|
||||
endif
|
||||
|
||||
if(deter(ik1).ne.deter(ik2))then
|
||||
if(deter(ik1).eq.1.and.deter(ik2).eq.2)then
|
||||
yalt(il)=.true.
|
||||
nalt=nalt+1
|
||||
itypl(il)=1
|
||||
! goto 32
|
||||
CYCLE
|
||||
endif
|
||||
if(deter(ik1).eq.2.and.deter(ik2).eq.1)then
|
||||
yalt(il)=.true.
|
||||
nalt=nalt+1
|
||||
itypl(il)=2
|
||||
goto 32
|
||||
CYCLE
|
||||
endif
|
||||
32 continue
|
||||
if(deter(ik1).eq.1.and.deter(ik2).eq.3)then
|
||||
ytrou(il)=.true.
|
||||
ntr=ntr+1
|
||||
itypl(il)=3
|
||||
! goto 33
|
||||
CYCLE
|
||||
endif
|
||||
if(deter(ik1).eq.3.and.deter(ik2).eq.1)then
|
||||
ytrou(il)=.true.
|
||||
ntr=ntr+1
|
||||
itypl(il)=4
|
||||
! goto 33
|
||||
CYCLE
|
||||
endif
|
||||
if(deter(ik1).eq.2.and.deter(ik2).eq.3)then
|
||||
ytrou(il)=.true.
|
||||
ntr=ntr+1
|
||||
itypl(il)=5
|
||||
! goto 33
|
||||
CYCLE
|
||||
endif
|
||||
if(deter(ik1).eq.3.and.deter(ik2).eq.2)then
|
||||
ytrou(il)=.true.
|
||||
ntr=ntr+1
|
||||
itypl(il)=6
|
||||
! goto 33
|
||||
CYCLE
|
||||
endif
|
||||
endif
|
||||
!33 continue
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
Loading…
Reference in New Issue
Block a user