mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 17:43:55 +01:00
406 lines
8.1 KiB
Fortran
406 lines
8.1 KiB
Fortran
double precision function binom_func(i,j)
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implicit none
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BEGIN_DOC
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!.. math ::
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!
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! \frac{i!}{j!(i-j)!}
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!
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END_DOC
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integer,intent(in) :: i,j
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double precision :: logfact
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integer, save :: ifirst
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double precision, save :: memo(0:15,0:15)
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!DEC$ ATTRIBUTES ALIGN : $IRP_ALIGN :: memo
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integer :: k,l
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if (ifirst == 0) then
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ifirst = 1
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do k=0,15
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do l=0,15
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memo(k,l) = dexp( logfact(k)-logfact(l)-logfact(k-l) )
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enddo
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enddo
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endif
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if ( (i<=15).and.(j<=15) ) then
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binom_func = memo(i,j)
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else
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binom_func = dexp( logfact(i)-logfact(j)-logfact(i-j) )
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endif
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end
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BEGIN_PROVIDER [ double precision, binom, (0:40,0:40) ]
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&BEGIN_PROVIDER [ double precision, binom_transp, (0:40,0:40) ]
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implicit none
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BEGIN_DOC
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! Binomial coefficients
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END_DOC
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integer :: k,l
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double precision :: logfact
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do k=0,40
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do l=0,40
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binom(k,l) = dexp( logfact(k)-logfact(l)-logfact(k-l) )
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binom_transp(l,k) = binom(k,l)
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enddo
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enddo
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END_PROVIDER
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integer function align_double(n)
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implicit none
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BEGIN_DOC
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! Compute 1st dimension such that it is aligned for vectorization.
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END_DOC
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integer :: n
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include 'constants.include.F'
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if (mod(n,SIMD_vector/4) /= 0) then
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align_double= n + SIMD_vector/4 - mod(n,SIMD_vector/4)
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else
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align_double= n
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endif
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end
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double precision function fact(n)
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implicit none
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BEGIN_DOC
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! n!
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END_DOC
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integer :: n
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double precision, save :: memo(1:100)
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integer, save :: memomax = 1
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if (n<=memomax) then
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if (n<2) then
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fact = 1.d0
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else
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fact = memo(n)
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endif
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return
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endif
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integer :: i
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memo(1) = 1.d0
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do i=memomax+1,min(n,100)
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memo(i) = memo(i-1)*dble(i)
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enddo
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memomax = min(n,100)
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fact = memo(memomax)
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do i=101,n
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fact = fact*dble(i)
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enddo
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end function
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double precision function logfact(n)
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implicit none
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BEGIN_DOC
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! n!
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END_DOC
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integer :: n
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double precision, save :: memo(1:100)
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integer, save :: memomax = 1
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if (n<=memomax) then
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if (n<2) then
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logfact = 0.d0
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else
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logfact = memo(n)
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endif
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return
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endif
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integer :: i
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memo(1) = 0.d0
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do i=memomax+1,min(n,100)
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memo(i) = memo(i-1)+dlog(dble(i))
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enddo
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memomax = min(n,100)
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logfact = memo(memomax)
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do i=101,n
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logfact += dlog(dble(i))
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enddo
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end function
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BEGIN_PROVIDER [ double precision, fact_inv, (128) ]
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implicit none
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BEGIN_DOC
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! 1/n!
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END_DOC
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integer :: i
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double precision :: fact
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do i=1,size(fact_inv)
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fact_inv(i) = 1.d0/fact(i)
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enddo
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END_PROVIDER
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double precision function dble_fact(n)
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implicit none
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integer :: n
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double precision :: dble_fact_even, dble_fact_odd
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dble_fact = 1.d0
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if(n.lt.0) return
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if(iand(n,1).eq.0)then
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dble_fact = dble_fact_even(n)
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else
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dble_fact= dble_fact_odd(n)
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endif
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end function
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double precision function dble_fact_even(n) result(fact2)
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implicit none
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BEGIN_DOC
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! n!!
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END_DOC
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integer :: n,k
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double precision, save :: memo(1:100)
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integer, save :: memomax = 2
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double precision :: prod
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ASSERT (iand(n,1) /= 1)
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prod=1.d0
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do k=2,n,2
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prod=prod*dfloat(k)
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enddo
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fact2=prod
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return
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end function
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double precision function dble_fact_odd(n) result(fact2)
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implicit none
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BEGIN_DOC
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! n!!
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END_DOC
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integer :: n
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double precision, save :: memo(1:100)
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integer, save :: memomax = 1
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ASSERT (iand(n,1) /= 0)
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if (n<=memomax) then
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if (n<3) then
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fact2 = 1.d0
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else
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fact2 = memo(n)
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endif
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return
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endif
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integer :: i
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memo(1) = 1.d0
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do i=memomax+2,min(n,99),2
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memo(i) = memo(i-2)* dble(i)
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enddo
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memomax = min(n,99)
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fact2 = memo(memomax)
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if (n > 99) then
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double precision :: dble_logfact
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fact2 = dexp(dble_logfact(n))
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endif
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end function
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double precision function dble_logfact(n) result(logfact2)
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implicit none
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BEGIN_DOC
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! n!!
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END_DOC
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integer :: n
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double precision, save :: memo(1:100)
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integer, save :: memomax = 1
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ASSERT (iand(n,1) /= 0)
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if (n<=memomax) then
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if (n<3) then
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logfact2 = 0.d0
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else
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logfact2 = memo(n)
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endif
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return
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endif
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integer :: i
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memo(1) = 0.d0
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do i=memomax+2,min(n,99),2
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memo(i) = memo(i-2)+ dlog(dble(i))
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enddo
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memomax = min(n,99)
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logfact2 = memo(memomax)
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do i=101,n,2
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logfact2 += dlog(dble(i))
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enddo
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end function
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subroutine write_git_log(iunit)
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implicit none
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BEGIN_DOC
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! Write the last git commit in file iunit.
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END_DOC
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integer, intent(in) :: iunit
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write(iunit,*) '----------------'
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write(iunit,*) 'Last git commit:'
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BEGIN_SHELL [ /bin/bash ]
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git log -1 2>/dev/null | sed "s/'//g"| sed "s/^/ write(iunit,*) '/g" | sed "s/$/'/g" || echo "Unknown"
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END_SHELL
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write(iunit,*) '----------------'
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end
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BEGIN_PROVIDER [ double precision, inv_int, (128) ]
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implicit none
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BEGIN_DOC
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! 1/i
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END_DOC
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integer :: i
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do i=1,128
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inv_int(i) = 1.d0/dble(i)
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enddo
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END_PROVIDER
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subroutine wall_time(t)
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implicit none
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BEGIN_DOC
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! The equivalent of cpu_time, but for the wall time.
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END_DOC
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double precision, intent(out) :: t
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integer :: c
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integer, save :: rate = 0
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if (rate == 0) then
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CALL SYSTEM_CLOCK(count_rate=rate)
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endif
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CALL SYSTEM_CLOCK(count=c)
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t = dble(c)/dble(rate)
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end
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BEGIN_PROVIDER [ integer, nproc ]
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implicit none
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BEGIN_DOC
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! Number of current OpenMP threads
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END_DOC
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integer :: omp_get_num_threads
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nproc = 1
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!$OMP PARALLEL
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!$OMP MASTER
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!$ nproc = omp_get_num_threads()
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!$OMP END MASTER
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!$OMP END PARALLEL
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END_PROVIDER
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double precision function u_dot_v(u,v,sze)
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implicit none
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BEGIN_DOC
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! Compute <u|v>
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END_DOC
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integer, intent(in) :: sze
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double precision, intent(in) :: u(sze),v(sze)
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integer :: i,t1, t2, t3, t4
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ASSERT (sze > 0)
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t1 = 0
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t2 = sze/4
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t3 = t2+t2
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t4 = t3+t2
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u_dot_v = 0.d0
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do i=1,t2
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u_dot_v = u_dot_v + u(t1+i)*v(t1+i) + u(t2+i)*v(t2+i) + &
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u(t3+i)*v(t3+i) + u(t4+i)*v(t4+i)
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enddo
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do i=t4+t2+1,sze
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u_dot_v = u_dot_v + u(i)*v(i)
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enddo
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end
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double precision function u_dot_u(u,sze)
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implicit none
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BEGIN_DOC
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! Compute <u|u>
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END_DOC
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integer, intent(in) :: sze
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double precision, intent(in) :: u(sze)
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integer :: i
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integer :: t1, t2, t3, t4
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ASSERT (sze > 0)
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t1 = 0
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t2 = sze/4
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t3 = t2+t2
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t4 = t3+t2
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u_dot_u = 0.d0
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! do i=1,t2
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! u_dot_u = u_dot_u + u(t1+i)*u(t1+i) + u(t2+i)*u(t2+i) + &
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! u(t3+i)*u(t3+i) + u(t4+i)*u(t4+i)
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! enddo
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! do i=t4+t2+1,sze
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! u_dot_u = u_dot_u+u(i)*u(i)
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! enddo
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do i=1,sze
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u_dot_u = u_dot_u + u(i)*u(i)
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enddo
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end
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subroutine normalize(u,sze)
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implicit none
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BEGIN_DOC
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! Normalizes vector u
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! u is expected to be aligned in memory.
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END_DOC
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integer, intent(in) :: sze
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double precision, intent(inout):: u(sze)
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double precision :: d
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double precision, external :: u_dot_u
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integer :: i
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!DIR$ FORCEINLINE
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d = u_dot_u(u,sze)
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if (d /= 0.d0) then
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d = 1.d0/dsqrt( d )
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endif
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if (d /= 1.d0) then
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do i=1,sze
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u(i) = d*u(i)
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enddo
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endif
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end
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double precision function approx_dble(a,n)
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implicit none
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integer, intent(in) :: n
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double precision, intent(in) :: a
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double precision :: f
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integer :: i
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if (a == 0.d0) then
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approx_dble = 0.d0
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return
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endif
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f = 1.d0
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do i=1,-int(dlog10(dabs(a)))+n
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f = f*.1d0
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enddo
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do i=1,int(dlog10(dabs(a)))-n
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f = f*10.d0
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enddo
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approx_dble = dnint(a/f)*f
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end
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