mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-31 00:23:42 +02:00
179 lines
3.2 KiB
Fortran
179 lines
3.2 KiB
Fortran
double precision function binom_func(i,j)
|
|
implicit none
|
|
integer,intent(in) :: i,j
|
|
double precision :: fact, f
|
|
integer, save :: ifirst
|
|
double precision, save :: memo(0:15,0:15)
|
|
!DEC$ ATTRIBUTES ALIGN : $IRP_ALIGN :: memo
|
|
integer :: k,l
|
|
if (ifirst == 0) then
|
|
ifirst = 1
|
|
do k=0,15
|
|
f = fact(k)
|
|
do l=0,15
|
|
memo(k,l) = f/(fact(l)*fact(k-l))
|
|
enddo
|
|
enddo
|
|
endif
|
|
if ( (i<=15).and.(j<=15) ) then
|
|
binom_func = memo(i,j)
|
|
else
|
|
binom_func = fact(i)/(fact(j)*fact(i-j))
|
|
endif
|
|
end
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, binom, (0:20,0:20) ]
|
|
&BEGIN_PROVIDER [ double precision, binom_transp, (0:20,0:20) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Binomial coefficients
|
|
END_DOC
|
|
integer :: k,l
|
|
double precision :: fact, f
|
|
do k=0,20
|
|
f = fact(k)
|
|
do l=0,20
|
|
binom(k,l) = f/(fact(l)*fact(k-l))
|
|
binom_transp(l,k) = binom(k,l)
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
integer function align_double(n)
|
|
implicit none
|
|
integer :: n
|
|
include 'include/constants.F'
|
|
if (mod(n,SIMD_vector/4) /= 0) then
|
|
align_double= n + SIMD_vector/4 - mod(n,SIMD_vector/4)
|
|
else
|
|
align_double= n
|
|
endif
|
|
end
|
|
|
|
|
|
double precision function fact(n)
|
|
implicit none
|
|
integer :: n
|
|
double precision, save :: memo(1:100)
|
|
integer, save :: memomax = 1
|
|
|
|
if (n<=memomax) then
|
|
if (n<2) then
|
|
fact = 1.d0
|
|
else
|
|
fact = memo(n)
|
|
endif
|
|
return
|
|
endif
|
|
|
|
integer :: i
|
|
memo(1) = 1.d0
|
|
do i=memomax+1,min(n,100)
|
|
memo(i) = memo(i-1)*float(i)
|
|
enddo
|
|
memomax = min(n,100)
|
|
fact = memo(memomax)
|
|
do i=101,n
|
|
fact = fact*float(i)
|
|
enddo
|
|
end function
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, fact_inv, (128) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! 1.d0/fact(k)
|
|
END_DOC
|
|
integer :: i
|
|
double precision :: fact
|
|
do i=1,size(fact_inv)
|
|
fact_inv(i) = 1.d0/fact(i)
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
double precision function dble_fact(n) result(fact2)
|
|
implicit none
|
|
integer :: n
|
|
double precision, save :: memo(1:100)
|
|
integer, save :: memomax = 1
|
|
|
|
ASSERT (iand(n,1) /= 0)
|
|
if (n<=memomax) then
|
|
if (n<3) then
|
|
fact2 = 1.d0
|
|
else
|
|
fact2 = memo(n)
|
|
endif
|
|
return
|
|
endif
|
|
|
|
integer :: i
|
|
memo(1) = 1.d0
|
|
do i=memomax+2,min(n,99),2
|
|
memo(i) = memo(i-2)* float(i)
|
|
enddo
|
|
memomax = min(n,99)
|
|
fact2 = memo(memomax)
|
|
|
|
do i=101,n,2
|
|
fact2 = fact2*float(i)
|
|
enddo
|
|
|
|
end function
|
|
|
|
subroutine write_git_log(iunit)
|
|
implicit none
|
|
integer, intent(in) :: iunit
|
|
write(iunit,*) '----------------'
|
|
write(iunit,*) 'Last git commit:'
|
|
BEGIN_SHELL [ /bin/bash ]
|
|
git log -1 | sed "s/'//g"| sed "s/^/ write(iunit,*) '/g" | sed "s/$/'/g"
|
|
END_SHELL
|
|
write(iunit,*) '----------------'
|
|
end
|
|
|
|
BEGIN_PROVIDER [ double precision, inv_int, (128) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! 1/i
|
|
END_DOC
|
|
integer :: i
|
|
do i=1,size(inv_int)
|
|
inv_int(i) = 1.d0/dble(i)
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
subroutine wall_time(t)
|
|
implicit none
|
|
double precision, intent(out) :: t
|
|
integer :: c
|
|
integer, save :: rate = 0
|
|
if (rate == 0) then
|
|
CALL SYSTEM_CLOCK(count_rate=rate)
|
|
endif
|
|
CALL SYSTEM_CLOCK(count=c)
|
|
t = dble(c)/dble(rate)
|
|
end
|
|
|
|
BEGIN_PROVIDER [ integer, nproc ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of current openmp threads
|
|
END_DOC
|
|
|
|
integer :: omp_get_num_threads
|
|
nproc = 1
|
|
!$OMP PARALLEL
|
|
!$OMP MASTER
|
|
!$ nproc = omp_get_num_threads()
|
|
!$OMP END MASTER
|
|
!$OMP END PARALLEL
|
|
END_PROVIDER
|
|
|