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Working on matrix inv. #41
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v1j4y
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@ -308,6 +308,419 @@ qmckl_exit_code test_qmckl_dgemm(qmckl_context context);
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assert(QMCKL_SUCCESS == test_qmckl_dgemm(context));
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#+end_src
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** ~qmckl_invert~
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Matrix invert. Given a matrix M, returns a matrix M⁻¹ such that:
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\[
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M · M^{-1} = I
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\]
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This is a native Fortran implementation hand written (by: A. Scemama)
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only for small matrices.
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TODO: Add description about the external library dependence.
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#+NAME: qmckl_invert_args
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| qmckl_context | context | in | Global state |
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| int64_t | m | in | Number of rows of the input matrix |
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| int64_t | n | in | Number of columns of the input matrix |
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| int64_t | lda | in | Leading dimension of array ~A~ |
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| double | A[][lda] | inout | Array containing the $m \times n$ matrix $A$ |
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| double | det_l | inout | determinant of A |
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*** Requirements
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- ~context~ is not ~QMCKL_NULL_CONTEXT~
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- ~m > 0~
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- ~n > 0~
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- ~lda >= m~
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- ~A~ is allocated with at least $m \times n \times 8$ bytes
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*** C header
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#+CALL: generate_c_header(table=qmckl_invert_args,rettyp="qmckl_exit_code",fname="qmckl_invert")
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_invert (
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const qmckl_context context,
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const int64_t m,
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const int64_t n,
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const int64_t lda,
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double* A,
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double det_l );
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#+end_src
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*** Source
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_invert_f(context, ma, na, LDA, A, det_l) &
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result(info)
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use qmckl
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implicit none
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integer(qmckl_context) , intent(in) :: context
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double precision, intent(inout) :: A (LDA,na)
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integer*8, intent(in) :: LDA
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integer*8, intent(in) :: ma
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integer*8, intent(in) :: na
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double precision, intent(inout) :: det_l
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integer :: i,j
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select case (na)
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case default
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!DIR$ forceinline
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print *," TODO: Implement general invert"
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stop 0
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case (5)
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!DIR$ forceinline
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call invert5(a,LDA,na,det_l)
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case (4)
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!DIR$ forceinline
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call invert4(a,LDA,na,det_l)
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case (3)
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!DIR$ forceinline
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call invert3(a,LDA,na,det_l)
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case (2)
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!DIR$ forceinline
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call invert2(a,LDA,na,det_l)
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case (1)
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!DIR$ forceinline
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call invert1(a,LDA,na,det_l)
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case (0)
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det_l=1.d0
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end select
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end function qmckl_invert_f
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subroutine invert1(a,LDA,na,det_l)
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implicit none
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double precision, intent(inout) :: a (LDA,na)
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integer, intent(in) :: LDA
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integer, intent(in) :: na
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double precision, intent(inout) :: det_l
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det_l = a(1,1)
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a(1,1) = 1.d0
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end
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subroutine invert2(a,LDA,na,det_l)
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implicit none
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double precision :: a (LDA,na)
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integer*8 :: LDA
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integer*8 :: na
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double precision :: det_l
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double precision :: b(2,2)
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b(1,1) = a(1,1)
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b(2,1) = a(2,1)
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b(1,2) = a(1,2)
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b(2,2) = a(2,2)
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det_l = a(1,1)*a(2,2) - a(1,2)*a(2,1)
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a(1,1) = b(2,2)
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a(2,1) = -b(2,1)
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a(1,2) = -b(1,2)
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a(2,2) = b(1,1)
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end
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subroutine invert3(a,LDA,na,det_l)
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implicit none
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double precision, intent(inout) :: a (LDA,na)
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integer*8, intent(in) :: LDA
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integer*8, intent(in) :: na
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double precision, intent(inout) :: det_l
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double precision :: b(4,3)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: b
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integer :: i
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det_l = a(1,1)*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) &
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-a(1,2)*(a(2,1)*a(3,3)-a(2,3)*a(3,1)) &
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+a(1,3)*(a(2,1)*a(3,2)-a(2,2)*a(3,1))
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do i=1,4
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b(i,1) = a(i,1)
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b(i,2) = a(i,2)
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b(i,3) = a(i,3)
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enddo
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a(1,1) = b(2,2)*b(3,3) - b(2,3)*b(3,2)
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a(2,1) = b(2,3)*b(3,1) - b(2,1)*b(3,3)
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a(3,1) = b(2,1)*b(3,2) - b(2,2)*b(3,1)
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a(1,2) = b(1,3)*b(3,2) - b(1,2)*b(3,3)
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a(2,2) = b(1,1)*b(3,3) - b(1,3)*b(3,1)
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a(3,2) = b(1,2)*b(3,1) - b(1,1)*b(3,2)
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a(1,3) = b(1,2)*b(2,3) - b(1,3)*b(2,2)
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a(2,3) = b(1,3)*b(2,1) - b(1,1)*b(2,3)
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a(3,3) = b(1,1)*b(2,2) - b(1,2)*b(2,1)
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end
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subroutine invert4(a,LDA,na,det_l)
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implicit none
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double precision, intent(inout) :: a (LDA,na)
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integer*8, intent(in) :: LDA
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integer*8, intent(in) :: na
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double precision, intent(inout) :: det_l
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double precision :: b(4,4)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: b
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integer :: i,j
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det_l = a(1,1)*(a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) &
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-a(2,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)) &
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+a(2,4)*(a(3,2)*a(4,3)-a(3,3)*a(4,2))) &
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-a(1,2)*(a(2,1)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) &
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-a(2,3)*(a(3,1)*a(4,4)-a(3,4)*a(4,1)) &
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+a(2,4)*(a(3,1)*a(4,3)-a(3,3)*a(4,1))) &
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+a(1,3)*(a(2,1)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)) &
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-a(2,2)*(a(3,1)*a(4,4)-a(3,4)*a(4,1)) &
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+a(2,4)*(a(3,1)*a(4,2)-a(3,2)*a(4,1))) &
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-a(1,4)*(a(2,1)*(a(3,2)*a(4,3)-a(3,3)*a(4,2)) &
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-a(2,2)*(a(3,1)*a(4,3)-a(3,3)*a(4,1)) &
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+a(2,3)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)))
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do i=1,4
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b(1,i) = a(1,i)
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b(2,i) = a(2,i)
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b(3,i) = a(3,i)
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b(4,i) = a(4,i)
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enddo
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a(1,1) = b(2,2)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))+b(2,4)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))
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a(2,1) = -b(2,1)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))+b(2,3)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))-b(2,4)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))
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a(3,1) = b(2,1)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))-b(2,2)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,2)-b(3,2)*b(4,1))
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a(4,1) = -b(2,1)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))+b(2,2)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))-b(2,3)*(b(3,1)*b(4,2)-b(3,2)*b(4,1))
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a(1,2) = -b(1,2)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))+b(1,3)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))-b(1,4)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))
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a(2,2) = b(1,1)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(1,3)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(1,4)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))
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a(3,2) = -b(1,1)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))+b(1,2)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))-b(1,4)*(b(3,1)*b(4,2)-b(3,2)*b(4,1))
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a(4,2) = b(1,1)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))-b(1,2)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))+b(1,3)*(b(3,1)*b(4,2)-b(3,2)*b(4,1))
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a(1,3) = b(1,2)*(b(2,3)*b(4,4)-b(2,4)*b(4,3))-b(1,3)*(b(2,2)*b(4,4)-b(2,4)*b(4,2))+b(1,4)*(b(2,2)*b(4,3)-b(2,3)*b(4,2))
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a(2,3) = -b(1,1)*(b(2,3)*b(4,4)-b(2,4)*b(4,3))+b(1,3)*(b(2,1)*b(4,4)-b(2,4)*b(4,1))-b(1,4)*(b(2,1)*b(4,3)-b(2,3)*b(4,1))
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a(3,3) = b(1,1)*(b(2,2)*b(4,4)-b(2,4)*b(4,2))-b(1,2)*(b(2,1)*b(4,4)-b(2,4)*b(4,1))+b(1,4)*(b(2,1)*b(4,2)-b(2,2)*b(4,1))
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a(4,3) = -b(1,1)*(b(2,2)*b(4,3)-b(2,3)*b(4,2))+b(1,2)*(b(2,1)*b(4,3)-b(2,3)*b(4,1))-b(1,3)*(b(2,1)*b(4,2)-b(2,2)*b(4,1))
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a(1,4) = -b(1,2)*(b(2,3)*b(3,4)-b(2,4)*b(3,3))+b(1,3)*(b(2,2)*b(3,4)-b(2,4)*b(3,2))-b(1,4)*(b(2,2)*b(3,3)-b(2,3)*b(3,2))
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a(2,4) = b(1,1)*(b(2,3)*b(3,4)-b(2,4)*b(3,3))-b(1,3)*(b(2,1)*b(3,4)-b(2,4)*b(3,1))+b(1,4)*(b(2,1)*b(3,3)-b(2,3)*b(3,1))
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a(3,4) = -b(1,1)*(b(2,2)*b(3,4)-b(2,4)*b(3,2))+b(1,2)*(b(2,1)*b(3,4)-b(2,4)*b(3,1))-b(1,4)*(b(2,1)*b(3,2)-b(2,2)*b(3,1))
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a(4,4) = b(1,1)*(b(2,2)*b(3,3)-b(2,3)*b(3,2))-b(1,2)*(b(2,1)*b(3,3)-b(2,3)*b(3,1))+b(1,3)*(b(2,1)*b(3,2)-b(2,2)*b(3,1))
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end
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subroutine invert5(a,LDA,na,det_l)
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implicit none
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double precision, intent(inout) :: a (LDA,na)
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integer*8, intent(in) :: LDA
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integer*8, intent(in) :: na
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double precision, intent(inout) :: det_l
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double precision :: b(5,5)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: b
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integer :: i,j
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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)*( &
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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)))- &
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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)- &
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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)*( &
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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))+ &
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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)- &
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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)* &
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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)* &
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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)- &
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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)*( &
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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)))+ &
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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)- &
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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)*( &
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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))+ &
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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)* &
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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)*( &
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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)* &
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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)- &
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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)*( &
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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)))- &
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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)- &
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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)*( &
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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)* &
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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)* &
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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)*( &
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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)* &
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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)- &
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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)*( &
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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))))+ &
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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)* &
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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)*( &
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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)* &
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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)* &
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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)*( &
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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)* &
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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)- &
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a(4,2)*a(5,1))))
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do i=1,5
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b(1,i) = a(1,i)
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b(2,i) = a(2,i)
|
||||
b(3,i) = a(3,i)
|
||||
b(4,i) = a(4,i)
|
||||
b(5,i) = a(5,i)
|
||||
enddo
|
||||
|
||||
a(1,1) = &
|
||||
(b(2,2)*(b(3,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(3,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))-b(2,3)* &
|
||||
(b(3,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))+b(2,4)* &
|
||||
(b(3,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(2,5)* &
|
||||
(b(3,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(3,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))))
|
||||
a(2,1) = &
|
||||
(-b(2,1)*(b(3,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(3,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))+b(2,3)* &
|
||||
(b(3,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))-b(2,4)* &
|
||||
(b(3,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(2,5)* &
|
||||
(b(3,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))))
|
||||
a(3,1) = &
|
||||
(b(2,1)*(b(3,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))-b(2,2)* &
|
||||
(b(3,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))+b(2,4)* &
|
||||
(b(3,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(3,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(2,5)* &
|
||||
(b(3,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(3,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1))))
|
||||
a(4,1) = &
|
||||
(-b(2,1)*(b(3,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))+b(2,2)* &
|
||||
(b(3,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))-b(2,3)* &
|
||||
(b(3,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(3,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))+b(2,5)* &
|
||||
(b(3,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(3,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(3,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1))))
|
||||
a(5,1) = &
|
||||
(b(2,1)*(b(3,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(3,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(2,2)* &
|
||||
(b(3,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(2,3)* &
|
||||
(b(3,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(3,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(2,4)* &
|
||||
(b(3,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(3,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(3,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1))))
|
||||
|
||||
a(1,2) = &
|
||||
(-b(1,2)*(b(3,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(3,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))+b(1,3)* &
|
||||
(b(3,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))-b(1,4)* &
|
||||
(b(3,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))+b(1,5)* &
|
||||
(b(3,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(3,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))))
|
||||
a(2,2) = &
|
||||
(b(1,1)*(b(3,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(3,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))-b(1,3)* &
|
||||
(b(3,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))+b(1,4)* &
|
||||
(b(3,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))-b(1,5)* &
|
||||
(b(3,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))))
|
||||
a(3,2) = &
|
||||
(-b(1,1)*(b(3,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))+b(1,2)* &
|
||||
(b(3,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))-b(1,4)* &
|
||||
(b(3,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(3,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))+b(1,5)* &
|
||||
(b(3,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(3,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1))))
|
||||
a(4,2) = &
|
||||
(b(1,1)*(b(3,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(1,2)* &
|
||||
(b(3,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(1,3)* &
|
||||
(b(3,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(3,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(1,5)* &
|
||||
(b(3,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(3,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(3,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1))))
|
||||
a(5,2) = &
|
||||
(-b(1,1)*(b(3,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(3,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))+b(1,2)* &
|
||||
(b(3,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))-b(1,3)* &
|
||||
(b(3,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(3,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))+b(1,4)* &
|
||||
(b(3,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(3,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(3,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1))))
|
||||
|
||||
a(1,3) = &
|
||||
(b(1,2)*(b(2,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(2,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))-b(1,3)* &
|
||||
(b(2,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(2,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))+b(1,4)* &
|
||||
(b(2,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(2,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(2,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(1,5)* &
|
||||
(b(2,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(2,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(2,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))))
|
||||
a(2,3) = &
|
||||
(-b(1,1)*(b(2,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(2,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))+b(1,3)* &
|
||||
(b(2,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))-b(1,4)* &
|
||||
(b(2,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(2,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(1,5)* &
|
||||
(b(2,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(2,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(2,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))))
|
||||
a(3,3) = &
|
||||
(b(1,1)*(b(2,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(2,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))-b(1,2)* &
|
||||
(b(2,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))+b(1,4)* &
|
||||
(b(2,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(2,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(1,5)* &
|
||||
(b(2,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(2,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(2,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1))))
|
||||
a(4,3) = &
|
||||
(-b(1,1)*(b(2,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(2,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(2,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))+b(1,2)* &
|
||||
(b(2,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(2,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))-b(1,3)* &
|
||||
(b(2,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(2,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))+b(1,5)* &
|
||||
(b(2,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(2,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(2,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1))))
|
||||
a(5,3) = &
|
||||
(b(1,1)*(b(2,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(2,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(2,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(1,2)* &
|
||||
(b(2,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(2,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(2,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(1,3)* &
|
||||
(b(2,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(2,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(2,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(1,4)* &
|
||||
(b(2,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(2,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(2,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1))))
|
||||
|
||||
a(1,4) = &
|
||||
(-b(1,2)*(b(2,3)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))+b(2,5)*(b(3,3)*b(5,4)-b(3,4)*b(5,3)))+b(1,3)* &
|
||||
(b(2,2)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))+b(2,5)*(b(3,2)*b(5,4)-b(3,4)*b(5,2)))-b(1,4)* &
|
||||
(b(2,2)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))-b(2,3)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))+b(2,5)*(b(3,2)*b(5,3)-b(3,3)*b(5,2)))+b(1,5)* &
|
||||
(b(2,2)*(b(3,3)*b(5,4)-b(3,4)*b(5,3))-b(2,3)*(b(3,2)*b(5,4)-b(3,4)*b(5,2))+b(2,4)*(b(3,2)*b(5,3)-b(3,3)*b(5,2))))
|
||||
a(2,4) = &
|
||||
(b(1,1)*(b(2,3)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))+b(2,5)*(b(3,3)*b(5,4)-b(3,4)*b(5,3)))-b(1,3)* &
|
||||
(b(2,1)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,4)-b(3,4)*b(5,1)))+b(1,4)* &
|
||||
(b(2,1)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))-b(2,3)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,3)-b(3,3)*b(5,1)))-b(1,5)* &
|
||||
(b(2,1)*(b(3,3)*b(5,4)-b(3,4)*b(5,3))-b(2,3)*(b(3,1)*b(5,4)-b(3,4)*b(5,1))+b(2,4)*(b(3,1)*b(5,3)-b(3,3)*b(5,1))))
|
||||
a(3,4) = &
|
||||
(-b(1,1)*(b(2,2)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))+b(2,5)*(b(3,2)*b(5,4)-b(3,4)*b(5,2)))+b(1,2)* &
|
||||
(b(2,1)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,4)-b(3,4)*b(5,1)))-b(1,4)* &
|
||||
(b(2,1)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))-b(2,2)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,2)-b(3,2)*b(5,1)))+b(1,5)* &
|
||||
(b(2,1)*(b(3,2)*b(5,4)-b(3,4)*b(5,2))-b(2,2)*(b(3,1)*b(5,4)-b(3,4)*b(5,1))+b(2,4)*(b(3,1)*b(5,2)-b(3,2)*b(5,1))))
|
||||
a(4,4) = &
|
||||
(b(1,1)*(b(2,2)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))-b(2,3)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))+b(2,5)*(b(3,2)*b(5,3)-b(3,3)*b(5,2)))-b(1,2)* &
|
||||
(b(2,1)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))-b(2,3)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,3)-b(3,3)*b(5,1)))+b(1,3)* &
|
||||
(b(2,1)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))-b(2,2)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,2)-b(3,2)*b(5,1)))-b(1,5)* &
|
||||
(b(2,1)*(b(3,2)*b(5,3)-b(3,3)*b(5,2))-b(2,2)*(b(3,1)*b(5,3)-b(3,3)*b(5,1))+b(2,3)*(b(3,1)*b(5,2)-b(3,2)*b(5,1))))
|
||||
a(5,4) = &
|
||||
(-b(1,1)*(b(2,2)*(b(3,3)*b(5,4)-b(3,4)*b(5,3))-b(2,3)*(b(3,2)*b(5,4)-b(3,4)*b(5,2))+b(2,4)*(b(3,2)*b(5,3)-b(3,3)*b(5,2)))+b(1,2)* &
|
||||
(b(2,1)*(b(3,3)*b(5,4)-b(3,4)*b(5,3))-b(2,3)*(b(3,1)*b(5,4)-b(3,4)*b(5,1))+b(2,4)*(b(3,1)*b(5,3)-b(3,3)*b(5,1)))-b(1,3)* &
|
||||
(b(2,1)*(b(3,2)*b(5,4)-b(3,4)*b(5,2))-b(2,2)*(b(3,1)*b(5,4)-b(3,4)*b(5,1))+b(2,4)*(b(3,1)*b(5,2)-b(3,2)*b(5,1)))+b(1,4)* &
|
||||
(b(2,1)*(b(3,2)*b(5,3)-b(3,3)*b(5,2))-b(2,2)*(b(3,1)*b(5,3)-b(3,3)*b(5,1))+b(2,3)*(b(3,1)*b(5,2)-b(3,2)*b(5,1))))
|
||||
|
||||
a(1,5) = &
|
||||
(b(1,2)*(b(2,3)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))+b(2,5)*(b(3,3)*b(4,4)-b(3,4)*b(4,3)))-b(1,3)* &
|
||||
(b(2,2)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))+b(2,5)*(b(3,2)*b(4,4)-b(3,4)*b(4,2)))+b(1,4)* &
|
||||
(b(2,2)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))-b(2,3)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))+b(2,5)*(b(3,2)*b(4,3)-b(3,3)*b(4,2)))-b(1,5)* &
|
||||
(b(2,2)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))+b(2,4)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))))
|
||||
a(2,5) = &
|
||||
(-b(1,1)*(b(2,3)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))+b(2,5)*(b(3,3)*b(4,4)-b(3,4)*b(4,3)))+b(1,3)* &
|
||||
(b(2,1)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,4)-b(3,4)*b(4,1)))-b(1,4)* &
|
||||
(b(2,1)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))-b(2,3)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,3)-b(3,3)*b(4,1)))+b(1,5)* &
|
||||
(b(2,1)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))))
|
||||
a(3,5) = &
|
||||
(b(1,1)*(b(2,2)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))+b(2,5)*(b(3,2)*b(4,4)-b(3,4)*b(4,2)))-b(1,2)* &
|
||||
(b(2,1)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,4)-b(3,4)*b(4,1)))+b(1,4)* &
|
||||
(b(2,1)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))-b(2,2)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)))-b(1,5)* &
|
||||
(b(2,1)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))-b(2,2)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,2)-b(3,2)*b(4,1))))
|
||||
a(4,5) = &
|
||||
(-b(1,1)*(b(2,2)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))-b(2,3)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))+b(2,5)*(b(3,2)*b(4,3)-b(3,3)*b(4,2)))+b(1,2)* &
|
||||
(b(2,1)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))-b(2,3)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,3)-b(3,3)*b(4,1)))-b(1,3)* &
|
||||
(b(2,1)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))-b(2,2)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)))+b(1,5)* &
|
||||
(b(2,1)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))-b(2,2)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))+b(2,3)*(b(3,1)*b(4,2)-b(3,2)*b(4,1))))
|
||||
a(5,5) = &
|
||||
(b(1,1)*(b(2,2)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))+b(2,4)*(b(3,2)*b(4,3)-b(3,3)*b(4,2)))-b(1,2)* &
|
||||
(b(2,1)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,3)-b(3,3)*b(4,1)))+b(1,3)* &
|
||||
(b(2,1)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))-b(2,2)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)))-b(1,4)* &
|
||||
(b(2,1)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))-b(2,2)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))+b(2,3)*(b(3,1)*b(4,2)-b(3,2)*b(4,1))))
|
||||
|
||||
end
|
||||
#+end_src
|
||||
|
||||
*** C interface :noexport:
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_invert_args,rettyp="qmckl_exit_code",fname="qmckl_invert")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_invert &
|
||||
(context, m, n, lda, A, det_l) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: m
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
integer (c_int64_t) , intent(in) , value :: lda
|
||||
real (c_double ) , intent(inout) :: A(lda,*)
|
||||
real (c_double ) , intent(inout) :: det_l
|
||||
|
||||
integer(c_int32_t), external :: qmckl_invert_f
|
||||
info = qmckl_invert_f &
|
||||
(context, m, n, lda, A, det_l)
|
||||
|
||||
end function qmckl_invert
|
||||
#+end_src
|
||||
|
||||
|
||||
*** Test :noexport:
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
|
||||
@ -97,15 +97,20 @@ int main() {
|
||||
|
||||
Computed data:
|
||||
|
||||
|-------------------+------------------------------------------+----------------------------------------------------------------------------------------|
|
||||
| ~det_matrix_list~ | ~[walk_num][det_num][mo_num][fermi_num]~ | The slater matrix for each determinant of each walker. |
|
||||
|-------------------+------------------------------------------+----------------------------------------------------------------------------------------|
|
||||
| ~det_vgl~ | ~[5][walk_num][det_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
|
||||
| ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
|
||||
|-------------------+------------------------------------------+----------------------------------------------------------------------------------------|
|
||||
|-------------------------+---------------------------------------------+----------------------------------------------------------------------------------------|
|
||||
| ~det_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | The slater matrix for each determinant of each walker. |
|
||||
| ~det_matrix_list_date~ | ~int64_t~ | The slater matrix for each determinant of each walker. |
|
||||
| ~det_adj_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Adjoint of the slater matrix for each determinant of each walker. |
|
||||
| ~det_adj_matrix_list_date~ | ~int64_t~ | Adjoint of the slater matrix for each determinant of each walker. |
|
||||
|-------------------------+---------------------------------------------+----------------------------------------------------------------------------------------|
|
||||
| ~det_vgl~ | ~[5][walk_num][det_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
|
||||
| ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
|
||||
| ~det_inv_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Inverse of the slater matrix for each determinant of each walker. |
|
||||
| ~det_inv_matrix_list_date~ | ~int64_t~ | Inverse of the slater matrix for each determinant of each walker. |
|
||||
|-------------------------+---------------------------------------------+----------------------------------------------------------------------------------------|
|
||||
|
||||
** Data structure
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_type)
|
||||
typedef struct qmckl_determinant_struct {
|
||||
char type;
|
||||
@ -115,7 +120,12 @@ typedef struct qmckl_determinant_struct {
|
||||
int64_t* mo_index_list;
|
||||
|
||||
double * det_matrix_list;
|
||||
double * det_adj_matrix_list;
|
||||
double * det_inv_matrix_list;
|
||||
double * det_vgl;
|
||||
int64_t det_matrix_list_date;
|
||||
int64_t det_adj_matrix_list_date;
|
||||
int64_t det_inv_matrix_list_date;
|
||||
int64_t det_vgl_date;
|
||||
|
||||
int32_t uninitialized;
|
||||
@ -139,7 +149,7 @@ int64_t qmckl_get_determinant_det_num (const qmckl_context context);
|
||||
int64_t qmckl_get_determinant_fermi_num (const qmckl_context context);
|
||||
int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
function returns ~true~.
|
||||
|
||||
@ -276,7 +286,7 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
ctx->det.uninitialized &= ~mask;
|
||||
ctx->det.provided = (ctx->det.uninitialized == 0);
|
||||
if (ctx->det.provided) {
|
||||
qmckl_exit_code rc_ = qmckl_finalize_determinant(context);
|
||||
//qmckl_exit_code rc_ = qmckl_finalize_determinant(context);
|
||||
if (rc_ != QMCKL_SUCCESS) return rc_;
|
||||
}
|
||||
|
||||
@ -397,23 +407,24 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
|
||||
|
||||
** Test
|
||||
* Computation
|
||||
** Determinant matrix
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_determinant_det_vgl
|
||||
:Name: qmckl_compute_determinant_det_inv_list
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
*** Get
|
||||
#+NAME: qmckl_get_determinant_det_vgl_args
|
||||
#+NAME: qmckl_get_determinant_det_inv_list
|
||||
| ~qmckl_context~ | ~context~ | in | Global state |
|
||||
| ~double~ | ~det_vgl[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs |
|
||||
| ~double~ | ~det_inv_list[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs |
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||
qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double* const det_vgl);
|
||||
qmckl_exit_code qmckl_get_determinant_det_inv_list(qmckl_context context, double* const det_inv_list);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * const det_vgl) {
|
||||
qmckl_exit_code qmckl_get_determinant_det_inv_list(qmckl_context context, double * const det_inv_list) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
@ -430,11 +441,14 @@ qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * co
|
||||
rc = qmckl_provide_det_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
rc = qmckl_provide_det_inv_list(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = 5 * ctx->det.det_num * ctx->det.walk_num;
|
||||
memcpy(det_vgl, ctx->det.det_vgl, sze * sizeof(double));
|
||||
size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->fermi_num;
|
||||
memcpy(det_inv_list, ctx->det.det_vgl, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
@ -444,13 +458,474 @@ qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * co
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_get_determinant_det_vgl (
|
||||
qmckl_exit_code qmckl_compute_get_determinant_vgl (
|
||||
const qmckl_context context,
|
||||
double* const det_vgl );
|
||||
#+end_src
|
||||
|
||||
*** Provide
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_det(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_det(qmckl_context context) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if(!(ctx->nucleus.provided)) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_electron",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if(!(ctx->electron.provided)) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_electron",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (!ctx->ao_basis.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_ao_basis",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (!ctx->mo_basis.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_mo_basis",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (!ctx->det.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_mo_basis",
|
||||
NULL);
|
||||
}
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->det.det_date) {
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->det.det_vgl == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = 5 * ctx->det.walk_num * ctx->det.det_num * sizeof(double);
|
||||
double* det_vgl = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (det_vgl == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_det_vgl",
|
||||
NULL);
|
||||
}
|
||||
ctx->det.det_vgl = det_vgl;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
if (ctx->det.type == 'G') {
|
||||
rc = qmckl_compute_det_vgl(context,
|
||||
ctx->det.walk_num,
|
||||
ctx->det.fermi_num,
|
||||
ctx->det.mo_index_list,
|
||||
ctx->mo_basis.mo_num,
|
||||
ctx->mo_basis.mo_vgl,
|
||||
ctx->det.det_vgl);
|
||||
} else {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
"compute_det_vgl",
|
||||
"Not yet implemented");
|
||||
}
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->det.det_vgl_date = ctx->date;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
*** Compute
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_det_vgl
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_det_vgl_args
|
||||
| ~qmckl_context~ | ~context~ | in | Global state |
|
||||
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
|
||||
| ~int64_t~ | ~fermi_num~ | in | Number of electrons |
|
||||
| ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons |
|
||||
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
|
||||
| ~double~ | ~mo_vgl[5][walk_num][fermi_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
|
||||
| ~double~ | ~det_vgl[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_det_vgl_f(context, &
|
||||
walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context) , intent(in) :: context
|
||||
integer*8, intent(in) :: walk_num
|
||||
integer*8, intent(in) :: fermi_num
|
||||
integer*8, intent(in) :: mo_num
|
||||
integer*8, intent(in) :: mo_index_list(fermi_num)
|
||||
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5)
|
||||
double precision, intent(inout) :: det_vgl(fermi_num, fermi_num, walk_num, 5)
|
||||
integer*8 :: iwalk, ielec, mo_id, imo
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (walk_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (fermi_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
do iwalk = 1, walk_num
|
||||
do ielec = 1, fermi_num
|
||||
do imo = 1, fermi_num
|
||||
mo_id = mo_index_list(imo)
|
||||
! Value
|
||||
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1)
|
||||
|
||||
! Grad_x
|
||||
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 2)
|
||||
|
||||
! Grad_y
|
||||
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 3)
|
||||
|
||||
! Grad_z
|
||||
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 4)
|
||||
|
||||
! Lap
|
||||
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 5)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_det_vgl_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_det_vgl (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t fermi_num,
|
||||
const int64_t* mo_index_list,
|
||||
const int64_t mo_num,
|
||||
const double* mo_vgl,
|
||||
double* const det_vgl );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_det_vgl &
|
||||
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
integer (c_int64_t) , intent(in) , value :: fermi_num
|
||||
integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num)
|
||||
integer (c_int64_t) , intent(in) , value :: mo_num
|
||||
real (c_double ) , intent(in) :: mo_vgl(mo_num,fermi_num,walk_num,5)
|
||||
real (c_double ) , intent(out) :: det_vgl(fermi_num,fermi_num,walk_num,5)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_det_vgl_f
|
||||
info = qmckl_compute_det_vgl_f &
|
||||
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_vgl)
|
||||
|
||||
end function qmckl_compute_det_vgl
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
|
||||
** Inverse of Determinant matrix
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_det_inv_matrix
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
*** Get
|
||||
#+NAME: qmckl_get_det_inv_matrix_args
|
||||
| ~qmckl_context~ | ~context~ | in | Global state |
|
||||
| ~double~ | ~det_inv_matrix_list[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs |
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||
qmckl_exit_code qmckl_get_det_inv_matrix(qmckl_context context, double* const det_inv_matrix);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_det_inv_matrix(qmckl_context context, double * const det_inv_matrix) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
rc = qmckl_provide_ao_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
rc = qmckl_provide_mo_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
rc = qmckl_provide_det_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
rc = qmckl_provide_det_inv_matrix(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->det.fermi_num;
|
||||
memcpy(det_inv_matrix, ctx->det.det_inv_matrix, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_get_det_inv_matrix_args,rettyp=get_value("CRetType"),fname="qmckl_compute_get_det_inv_matrix"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_get_det_inv_matrix (
|
||||
const qmckl_context context,
|
||||
double* const det_vgl );
|
||||
#+end_src
|
||||
|
||||
*** Provide
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_det_inv_matrix(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_det_inv_matrix(qmckl_context context) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if(!(ctx->nucleus.provided)) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_electron",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if(!(ctx->electron.provided)) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_electron",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (!ctx->ao_basis.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_ao_basis",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (!ctx->mo_basis.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_mo_basis",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (!ctx->det.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_mo_basis",
|
||||
NULL);
|
||||
}
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->det.det_inv_matrix_list_date) {
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->det.det_inv_matrix_list == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->det.walk_num * ctx->det.det_num *
|
||||
ctx->det.fermi_num * ctx->det.fermi_num * sizeof(double);
|
||||
double* det_vgl = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (det_vgl == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_det_vgl",
|
||||
NULL);
|
||||
}
|
||||
ctx->det.det_inv_matrix_list = det_inv_matrix_list;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
if (ctx->det.type == 'G') {
|
||||
rc = qmckl_compute_det_inv_matrix(context,
|
||||
ctx->det.walk_num,
|
||||
ctx->det.fermi_num,
|
||||
ctx->det.mo_index_list,
|
||||
ctx->mo_basis.mo_num,
|
||||
ctx->mo_basis.mo_vgl,
|
||||
ctx->det.det_inv_matrix_list);
|
||||
} else {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
"compute_det_vgl",
|
||||
"Not yet implemented");
|
||||
}
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->det.det_inv_matrix_list_date = ctx->date;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
*** Compute
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_det_inv_matrix
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_det_inv_matrix_args
|
||||
| ~qmckl_context~ | ~context~ | in | Global state |
|
||||
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
|
||||
| ~int64_t~ | ~fermi_num~ | in | Number of electrons |
|
||||
| ~int64_t~ | ~mo_index_list[fermi_num]~ | in | Number of electrons |
|
||||
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
|
||||
| ~double~ | ~mo_vgl[5][walk_num][fermi_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
|
||||
| ~double~ | ~det_inv_matrix_list[5][walk_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the Det |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_det_inv_matrix_f(context, &
|
||||
walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_list) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context) , intent(in) :: context
|
||||
integer*8, intent(in) :: walk_num
|
||||
integer*8, intent(in) :: fermi_num
|
||||
integer*8, intent(in) :: mo_num
|
||||
integer*8, intent(in) :: mo_index_list(fermi_num)
|
||||
double precision, intent(in) :: mo_vgl(mo_num, fermi_num, walk_num, 5)
|
||||
double precision, intent(inout) :: det_inv_matrix_list(fermi_num, fermi_num, walk_num, 5)
|
||||
integer*8 :: iwalk, ielec, mo_id, imo
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (walk_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (fermi_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
do iwalk = 1, walk_num
|
||||
do ielec = 1, fermi_num
|
||||
do imo = 1, fermi_num
|
||||
mo_id = mo_index_list(imo)
|
||||
! Value
|
||||
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_det_inv_matrix_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_det_inv_matrix_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_det_inv_matrix (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t fermi_num,
|
||||
const int64_t* mo_index_list,
|
||||
const int64_t mo_num,
|
||||
const double* mo_vgl,
|
||||
double* const det_inv_matrix_list );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_det_inv_matrix &
|
||||
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_list) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
integer (c_int64_t) , intent(in) , value :: fermi_num
|
||||
integer (c_int64_t) , intent(in) :: mo_index_list(fermi_num)
|
||||
integer (c_int64_t) , intent(in) , value :: mo_num
|
||||
real (c_double ) , intent(in) :: mo_vgl(mo_num,fermi_num,walk_num,5)
|
||||
real (c_double ) , intent(out) :: det_inv_matrix_list(fermi_num,fermi_num,walk_num,5)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_f
|
||||
info = qmckl_compute_det_inv_matrix_f &
|
||||
(context, walk_num, fermi_num, mo_index_list, mo_num, mo_vgl, det_inv_matrix_list)
|
||||
|
||||
end function qmckl_compute_det_inv_matrix
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
Loading…
Reference in New Issue
Block a user