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C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
subroutine move_integrals(v, va1,va2,vb1,vb2,vc1,vc2,vd1,vd2,
* intblk, a1, a2, b1, b2, c1, c2, d1, d2)
implicit none
integer va1, va2, vb1,vb2, vc1, vc2, vd1, vd2
integer a1, a2, b1, b2, c1, c2, d1, d2
integer a,b,c,d
integer drange1, drange2
integer crange1, crange2
integer brange1, brange2
integer arange1, arange2
double precision v(va1:va2,vb1:vb2,vc1:vc2,vd1:vd2)
double precision intblk(a1:a2,b1:b2,c1:c2,d1:d2)
drange1 = max(vd1, d1)
drange2 = min(vd2, d2)
crange1 = max(vc1, c1)
crange2 = min(vc2, c2)
brange1 = max(vb1, b1)
brange2 = min(vb2, b2)
arange1 = max(va1, a1)
arange2 = min(va2, a2)
do d = drange1, drange2
do c = crange1, crange2
do b = brange1, brange2
do a = arange1, arange2
v(a,b,c,d) = intblk(a,b,c,d)
enddo
enddo
enddo
enddo
return
end
subroutine add_integrals(v, va1,va2,vb1,vb2,vc1,vc2,vd1,vd2,
* intblk, a1, a2, b1, b2, c1, c2, d1, d2, fact)
implicit none
integer va1, va2, vb1,vb2, vc1, vc2, vd1, vd2
integer a1, a2, b1, b2, c1, c2, d1, d2
integer a,b,c,d
integer drange1, drange2
integer crange1, crange2
integer brange1, brange2
integer arange1, arange2
double precision v(va1:va2,vb1:vb2,vc1:vc2,vd1:vd2)
double precision intblk(a1:a2,b1:b2,c1:c2,d1:d2), fact
drange1 = max(vd1, d1)
drange2 = min(vd2, d2)
crange1 = max(vc1, c1)
crange2 = min(vc2, c2)
brange1 = max(vb1, b1)
brange2 = min(vb2, b2)
arange1 = max(va1, a1)
arange2 = min(va2, a2)
do d = drange1, drange2
do c = crange1, crange2
do b = brange1, brange2
do a = arange1, arange2
v(a,b,c,d) = intblk(a,b,c,d) + v(a,b,c,d)*fact
enddo
enddo
enddo
enddo
return
end
subroutine move_integrals2(v, va1,va2,vb1,vb2,
* intblk, a1, a2, b1, b2)
c---------------------------------------------------------------------------
c Moves a 2-dimensional tile of integrals into a larger 2-dimensional
c block, adjusting for ERD-to-VMOL indexing and scaling at the same time.
c---------------------------------------------------------------------------
implicit none
integer va1, va2, vb1,vb2
integer a1, a2, b1, b2
integer a,b
integer brange1, brange2
integer arange1, arange2
double precision v(va1:va2,vb1:vb2)
double precision intblk(a1:a2,b1:b2)
double precision sum
brange1 = max(vb1, b1)
brange2 = min(vb2, b2)
arange1 = max(va1, a1)
arange2 = min(va2, a2)
do b = brange1, brange2
do a = arange1, arange2
v(a,b) = intblk(a,b)
enddo
enddo
return
end
subroutine move_integrals2_scale(v, va1,va2,vb1,vb2,
* intblk, a1, a2, b1, b2,
* erdind, scale)
c---------------------------------------------------------------------------
c Moves a 2-dimensional tile of integrals into a larger 2-dimensional
c block, adjusting for ERD-to-VMOL indexing and scaling at the same time.
c---------------------------------------------------------------------------
implicit none
integer va1, va2, vb1,vb2
integer a1, a2, b1, b2
integer erdind(*)
double precision scale(*)
integer a,b, aa, bb
integer brange1, brange2
integer arange1, arange2
double precision v(va1:va2,vb1:vb2)
double precision intblk(a1:a2,b1:b2)
brange1 = max(vb1, b1)
brange2 = min(vb2, b2)
arange1 = max(va1, a1)
arange2 = min(va2, a2)
do b = b1, b2
bb = erdind(b)
do a = a1, a2
aa = erdind(a)
if (aa .ge. va1 .and. aa .le. va2 .and.
* bb .ge. vb1 .and. bb .le. vb2) then
v(aa,bb) = intblk(a,b)*scale(a)*scale(b)
else
print *,'a,b,aa,bb ',a,b,aa,bb,' out of range ',
* va1,va2,vb1,vb2
call abort_job()
endif
enddo
enddo
return
end
subroutine add_integrals2(v, va1,va2,vb1,vb2,
* intblk, a1, a2, b1, b2, fact)
c---------------------------------------------------------------------------
c Moves a 2-dimensional tile of integrals into a larger 2-dimensional
c block, adjusting for ERD-to-VMOL indexing and scaling at the same time.
c---------------------------------------------------------------------------
implicit none
integer va1, va2, vb1,vb2
integer a1, a2, b1, b2
integer a,b
integer brange1, brange2
integer arange1, arange2
double precision v(va1:va2,vb1:vb2)
double precision intblk(a1:a2,b1:b2)
double precision fact, temp
brange1 = max(vb1, b1)
brange2 = min(vb2, b2)
arange1 = max(va1, a1)
arange2 = min(va2, a2)
if ((va1 .gt. a1) .or. (va2. lt. a2) .or.
* (vb1 .gt. b1) .or. (vb2. lt. b2)) then
write(6,*) ' Error in add_integrals2: indices mismatch '
write(6,*) va1, va2, vb1, vb2
write(6,*) a1, a2, b1, b2
endif
do b = brange1, brange2
do a = arange1, arange2
v(a,b) = v(a,b)*fact + intblk(a,b)
enddo
enddo
return
end
subroutine move_OVL3C(v, va1,va2,vb1,vb2,vc1,vc2,intblk,
* a1, a2, b1, b2, c1, c2)
implicit none
integer va1, va2, vb1,vb2, vc1, vc2
integer a1, a2, b1, b2, c1, c2
integer a,b,c
integer crange1, crange2
integer brange1, brange2
integer arange1, arange2
double precision v(va1:va2,vb1:vb2,vc1:vc2)
double precision intblk(a1:a2,b1:b2,c1:c2)
crange1 = max(vc1, c1)
crange2 = min(vc2, c2)
brange1 = max(vb1, b1)
brange2 = min(vb2, b2)
arange1 = max(va1, a1)
arange2 = min(va2, a2)
do c = crange1, crange2
do b = brange1, brange2
do a = arange1, arange2
v(a,b,c) = intblk(a,b,c)
enddo
enddo
enddo
return
end
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