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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-19 19:52:06 +02:00
qmcchem/src/TOOLS/determinant.irp.f

205 lines
6.9 KiB
Fortran

subroutine determinant(a,LDA,na,det_l)
implicit none
double precision, intent(inout) :: a (LDA,na)
integer, intent(in) :: LDA
integer, intent(in) :: na
double precision, intent(inout) :: det_l
integer :: i,j
select case (na)
case default
!DIR$ forceinline
call determinant_general(a,LDA,na,det_l)
case (5)
!DIR$ forceinline
call determinant5(a,LDA,na,det_l)
case (4)
!DIR$ forceinline
call determinant4(a,LDA,na,det_l)
case (3)
!DIR$ forceinline
call determinant3(a,LDA,na,det_l)
case (2)
!DIR$ forceinline
call determinant2(a,LDA,na,det_l)
case (1)
!DIR$ forceinline
call determinant1(a,LDA,na,det_l)
case (0)
det_l=1.d0
end select
end
subroutine determinant_general(a,LDA,na,det_l)
implicit none
double precision, intent(inout) :: a (LDA,na)
integer, intent(in) :: LDA
integer, intent(in) :: na
double precision, intent(inout) :: det_l
double precision :: work(LDA*max(na,64))
!DIR$ ATTRIBUTES ALIGN: $IRP_ALIGN :: work
integer :: inf
integer :: ipiv(LDA)
!DIR$ ATTRIBUTES ALIGN: $IRP_ALIGN :: ipiv
integer :: lwork
double precision :: f
integer :: i, j
call dgetrf(na, na, a, LDA, ipiv, inf )
det_l = 1.d0
j=0
!DIR$ VECTOR ALIGNED
do i=1,na
j = j+min(abs(ipiv(i)-i),1)
det_l = det_l*a(i,i)
enddo
if (iand(j,1) /= 0) then
det_l = -det_l
endif
end
subroutine sdeterminant(a,LDA,na,det_l)
implicit none
real :: a (LDA,na)
integer :: LDA
integer :: na
real :: det_l
real :: work(LDA*max(na,64))
!DIR$ ATTRIBUTES ALIGN: $IRP_ALIGN :: work
integer :: inf
integer :: ipiv(LDA)
!DIR$ ATTRIBUTES ALIGN: $IRP_ALIGN :: ipiv
integer :: lwork
real :: f
integer :: i, j
call sgetrf(na, na, a, LDA, ipiv, inf )
det_l = 1.d0
j=0
!DIR$ VECTOR ALIGNED
do i=1,na
if (ipiv(i) /= i) then
j = j+1
endif
det_l = det_l*a(i,i)
enddo
if (iand(j,1) /= 0) then
det_l = -det_l
endif
end
subroutine determinant1(a,LDA,na,det_l)
implicit none
double precision, intent(inout) :: a (LDA,na)
integer, intent(in) :: LDA
integer, intent(in) :: na
double precision, intent(inout) :: det_l
det_l = a(1,1)
end
subroutine determinant2(a,LDA,na,det_l)
implicit none
double precision :: a (LDA,na)
integer :: LDA
integer :: na
double precision :: det_l
double precision :: b(2,2)
double precision :: f
det_l = a(1,1)*a(2,2) - a(1,2)*a(2,1)
end
subroutine determinant3(a,LDA,na,det_l)
implicit none
double precision, intent(inout) :: a (LDA,na)
integer, intent(in) :: LDA
integer, intent(in) :: na
double precision, intent(inout) :: det_l
double precision :: b(4,3)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: b
integer :: i
double precision :: f
det_l = a(1,1)*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) &
-a(1,2)*(a(2,1)*a(3,3)-a(2,3)*a(3,1)) &
+a(1,3)*(a(2,1)*a(3,2)-a(2,2)*a(3,1))
end
subroutine determinant4(a,LDA,na,det_l)
implicit none
double precision, intent(inout) :: a (LDA,na)
integer, intent(in) :: LDA
integer, intent(in) :: na
double precision, intent(inout) :: det_l
double precision :: b(4,4)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: b
integer :: i,j
double precision :: f
det_l = a(1,1)*(a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) &
-a(2,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)) &
+a(2,4)*(a(3,2)*a(4,3)-a(3,3)*a(4,2))) &
-a(1,2)*(a(2,1)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) &
-a(2,3)*(a(3,1)*a(4,4)-a(3,4)*a(4,1)) &
+a(2,4)*(a(3,1)*a(4,3)-a(3,3)*a(4,1))) &
+a(1,3)*(a(2,1)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)) &
-a(2,2)*(a(3,1)*a(4,4)-a(3,4)*a(4,1)) &
+a(2,4)*(a(3,1)*a(4,2)-a(3,2)*a(4,1))) &
-a(1,4)*(a(2,1)*(a(3,2)*a(4,3)-a(3,3)*a(4,2)) &
-a(2,2)*(a(3,1)*a(4,3)-a(3,3)*a(4,1)) &
+a(2,3)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)))
end
subroutine determinant5(a,LDA,na,det_l)
implicit none
double precision, intent(inout) :: a (LDA,na)
integer, intent(in) :: LDA
integer, intent(in) :: na
double precision, intent(inout) :: det_l
double precision :: b(5,5)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: b
integer :: i,j
double precision :: f
det_l = a(1,1)*(a(2,2)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*( &
a(4,3)*a(5,5)-a(4,5)*a(5,3))+a(3,5)*(a(4,3)*a(5,4)-a(4,4)*a(5,3)))- &
a(2,3)*(a(3,2)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,2)*a(5,5)- &
a(4,5)*a(5,2))+a(3,5)*(a(4,2)*a(5,4)-a(4,4)*a(5,2)))+a(2,4)*(a(3,2)*( &
a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+ &
a(3,5)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))-a(2,5)*(a(3,2)*(a(4,3)*a(5,4)- &
a(4,4)*a(5,3))-a(3,3)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))+a(3,4)*(a(4,2)* &
a(5,3)-a(4,3)*a(5,2))))-a(1,2)*(a(2,1)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)* &
a(5,4))-a(3,4)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))+a(3,5)*(a(4,3)*a(5,4)- &
a(4,4)*a(5,3)))-a(2,3)*(a(3,1)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*( &
a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,4)-a(4,4)*a(5,1)))+ &
a(2,4)*(a(3,1)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,1)*a(5,5)- &
a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))-a(2,5)*(a(3,1)*( &
a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+ &
a(3,4)*(a(4,1)*a(5,3)-a(4,3)*a(5,1))))+a(1,3)*(a(2,1)*(a(3,2)*(a(4,4)* &
a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(3,5)*( &
a(4,2)*a(5,4)-a(4,4)*a(5,2)))-a(2,2)*(a(3,1)*(a(4,4)*a(5,5)-a(4,5)* &
a(5,4))-a(3,4)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,4)- &
a(4,4)*a(5,1)))+a(2,4)*(a(3,1)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))-a(3,2)*( &
a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))- &
a(2,5)*(a(3,1)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))-a(3,2)*(a(4,1)*a(5,4)- &
a(4,4)*a(5,1))+a(3,4)*(a(4,1)*a(5,2)-a(4,2)*a(5,1))))-a(1,4)*(a(2,1)*( &
a(3,2)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,2)*a(5,5)-a(4,5)* &
a(5,2))+a(3,5)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))-a(2,2)*(a(3,1)*(a(4,3)* &
a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*( &
a(4,1)*a(5,3)-a(4,3)*a(5,1)))+a(2,3)*(a(3,1)*(a(4,2)*a(5,5)-a(4,5)* &
a(5,2))-a(3,2)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,2)- &
a(4,2)*a(5,1)))-a(2,5)*(a(3,1)*(a(4,2)*a(5,3)-a(4,3)*a(5,2))-a(3,2)*( &
a(4,1)*a(5,3)-a(4,3)*a(5,1))+a(3,3)*(a(4,1)*a(5,2)-a(4,2)*a(5,1))))+ &
a(1,5)*(a(2,1)*(a(3,2)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,2)* &
a(5,4)-a(4,4)*a(5,2))+a(3,4)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))-a(2,2)*( &
a(3,1)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,1)*a(5,4)-a(4,4)* &
a(5,1))+a(3,4)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))+a(2,3)*(a(3,1)*(a(4,2)* &
a(5,4)-a(4,4)*a(5,2))-a(3,2)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(3,4)*( &
a(4,1)*a(5,2)-a(4,2)*a(5,1)))-a(2,4)*(a(3,1)*(a(4,2)*a(5,3)-a(4,3)* &
a(5,2))-a(3,2)*(a(4,1)*a(5,3)-a(4,3)*a(5,1))+a(3,3)*(a(4,1)*a(5,2)- &
a(4,2)*a(5,1))))
end