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Merge pull request #42 from v1j4y/wf_det_grad_cof
Slater Determinant and Local Energy
This commit is contained in:
GitHub
commit
ec5a6baf4a
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@ -22,7 +22,7 @@ int main() {
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* Matrix operations
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** ~qmckl_dgemm~
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Matrix multiply: $C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}$ using Fortran ~matmul~ function.
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TODO: Add description about the external library dependence.
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@ -55,7 +55,7 @@ int main() {
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- ~A~ is allocated with at least $m \times k \times 8$ bytes
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- ~B~ is allocated with at least $k \times n \times 8$ bytes
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- ~C~ 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_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
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@ -79,7 +79,6 @@ int main() {
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const int64_t ldc );
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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_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) &
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@ -91,21 +90,22 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA,
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integer*8 , intent(in) :: m, n, k
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real*8 , intent(in) :: alpha, beta
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integer*8 , intent(in) :: lda
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real*8 , intent(in) :: A(m,k)
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real*8 , intent(in) :: A(lda,*)
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integer*8 , intent(in) :: ldb
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real*8 , intent(in) :: B(k,n)
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real*8 , intent(in) :: B(ldb,*)
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integer*8 , intent(in) :: ldc
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real*8 , intent(out) :: C(m,n)
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real*8 , intent(out) :: C(ldc,*)
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real*8, allocatable :: AT(:,:), BT(:,:), CT(:,:)
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integer*4 :: qmckl_dgemm_N_N_f
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integer*8 :: i,j,l, LDA_2, LDB_2
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info = QMCKL_SUCCESS
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if (TransA) then
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allocate(AT(k,m))
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do i = 1, m
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do j = 1, k
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allocate(AT(m,k))
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do i = 1, k
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do j = 1, m
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AT(j,i) = A(i,j)
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end do
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end do
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@ -115,9 +115,9 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA,
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endif
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if (TransB) then
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allocate(BT(n,k))
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do i = 1, k
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do j = 1, n
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allocate(BT(k,n))
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do i = 1, n
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do j = 1, k
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BT(j,i) = B(i,j)
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end do
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end do
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@ -162,27 +162,77 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA,
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endif
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if (TransA) then
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if (alpha == 1.d0 .and. beta == 0.d0) then
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C = matmul(AT,B)
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else
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C = beta*C + alpha*matmul(AT,B)
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endif
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info = qmckl_dgemm_N_N_f(context, m, n, k, alpha, AT, LDA_2, B, LDB_2, beta, c, LDC)
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else if (TransB) then
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if (alpha == 1.d0 .and. beta == 0.d0) then
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C = matmul(A,BT)
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else
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C = beta*C + alpha*matmul(A,BT)
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endif
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info = qmckl_dgemm_N_N_f(context, m, n, k, alpha, A, LDA_2, BT, LDB_2, beta, c, LDC)
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else if (TransA .and. TransB) then
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info = qmckl_dgemm_N_N_f(context, m, n, k, alpha, AT, LDA_2, BT, LDB_2, beta, c, LDC)
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else
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if (alpha == 1.d0 .and. beta == 0.d0) then
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C = matmul(A,B)
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else
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C = beta*C + alpha*matmul(A,B)
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endif
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info = qmckl_dgemm_N_N_f(context, m, n, k, alpha, A, LDA_2, B, LDB_2, beta, c, LDC)
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endif
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end function qmckl_dgemm_f
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#+end_src
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integer function qmckl_dgemm_N_N_f(context, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) &
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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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integer*8 , intent(in) :: m, n, k
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real*8 , intent(in) :: alpha, beta
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integer*8 , intent(in) :: lda
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real*8 , intent(in) :: A(lda,k)
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integer*8 , intent(in) :: ldb
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real*8 , intent(in) :: B(ldb,n)
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integer*8 , intent(in) :: ldc
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real*8 , intent(out) :: C(ldc,n)
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integer*8 :: i,j,l, LDA_2, LDB_2
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (m <= 0_8) then
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info = QMCKL_INVALID_ARG_4
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return
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endif
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if (n <= 0_8) then
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info = QMCKL_INVALID_ARG_5
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return
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endif
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if (k <= 0_8) then
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info = QMCKL_INVALID_ARG_6
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return
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endif
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if (LDA /= m) then
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info = QMCKL_INVALID_ARG_9
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return
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endif
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if (LDB /= k) then
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info = QMCKL_INVALID_ARG_10
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return
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endif
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if (LDC /= m) then
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info = QMCKL_INVALID_ARG_13
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return
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endif
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if (alpha == 1.0d0 .and. beta == 0.0d0) then
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C = matmul(A,B)
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else
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C = beta*C + alpha*matmul(A,B)
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endif
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end function qmckl_dgemm_N_N_f
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#+end_src
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*** C interface :noexport:
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#+CALL: generate_c_interface(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
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@ -321,6 +371,687 @@ 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_adjoint~
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Matrix adjoint. 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 (<=5x5).
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TODO: Add description about the external library dependence.
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#+NAME: qmckl_adjoint_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_adjoint_args,rettyp="qmckl_exit_code",fname="qmckl_adjoint")
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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_adjoint (
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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_adjoint_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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info = QMCKL_SUCCESS
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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 adjoint"
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stop 0
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case (5)
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!DIR$ forceinline
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call adjoint5(a,LDA,na,det_l)
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case (4)
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!DIR$ forceinline
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call adjoint4(a,LDA,na,det_l)
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case (3)
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!DIR$ forceinline
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call adjoint3(a,LDA,na,det_l)
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case (2)
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!DIR$ forceinline
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call adjoint2(a,LDA,na,det_l)
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case (1)
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!DIR$ forceinline
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call adjoint1(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_adjoint_f
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subroutine adjoint1(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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call cofactor1(a,LDA,na,det_l)
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end
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subroutine adjoint2(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(2,2)
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call cofactor2(a,LDA,na,det_l)
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! Calculate the transpose
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b(1,1) = a(1,1)
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b(1,2) = a(2,1)
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b(2,1) = a(1,2)
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b(2,2) = a(2,2)
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a(1,1) = b(1,1)
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a(1,2) = b(1,2)
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a(2,1) = b(2,1)
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a(2,2) = b(2,2)
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end
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subroutine adjoint3(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(3,3)
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call cofactor3(a,LDA,na,det_l)
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! Calculate the transpose
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b(1,1) = a(1,1)
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b(1,2) = a(2,1)
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b(1,3) = a(3,1)
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b(2,1) = a(1,2)
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b(2,2) = a(2,2)
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b(2,3) = a(3,2)
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b(3,1) = a(1,3)
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b(3,2) = a(2,3)
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b(3,3) = a(3,3)
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! copy
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a(1,1) = b(1,1)
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a(2,1) = b(2,1)
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a(3,1) = b(3,1)
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a(1,2) = b(1,2)
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a(2,2) = b(2,2)
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a(3,2) = b(3,2)
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a(1,3) = b(1,3)
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a(2,3) = b(2,3)
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a(3,3) = b(3,3)
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end
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subroutine adjoint4(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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call cofactor4(a,LDA,na,det_l)
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! Calculate the transpose
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b(1,1) = a(1,1)
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b(1,2) = a(2,1)
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b(1,3) = a(3,1)
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b(1,4) = a(4,1)
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b(2,1) = a(1,2)
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b(2,2) = a(2,2)
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b(2,3) = a(3,2)
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b(2,4) = a(4,2)
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b(3,1) = a(1,3)
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b(3,2) = a(2,3)
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b(3,3) = a(3,3)
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b(3,4) = a(4,3)
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b(4,1) = a(1,4)
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b(4,2) = a(2,4)
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b(4,3) = a(3,4)
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b(4,4) = a(4,4)
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! copy
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a(1,1) = b(1,1)
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a(2,1) = b(2,1)
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a(3,1) = b(3,1)
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a(4,1) = b(4,1)
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a(1,2) = b(1,2)
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a(2,2) = b(2,2)
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a(3,2) = b(3,2)
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a(4,2) = b(4,2)
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a(1,3) = b(1,3)
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a(2,3) = b(2,3)
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a(3,3) = b(3,3)
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a(4,3) = b(4,3)
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a(1,4) = b(1,4)
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a(2,4) = b(2,4)
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a(3,4) = b(3,4)
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a(4,4) = b(4,4)
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end
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subroutine adjoint5(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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call cofactor5(a,LDA,na,det_l)
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! Calculate the transpose
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b(1,1) = a(1,1)
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b(1,2) = a(2,1)
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b(1,3) = a(3,1)
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b(1,4) = a(4,1)
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b(1,5) = a(5,1)
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b(2,1) = a(1,2)
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b(2,2) = a(2,2)
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b(2,3) = a(3,2)
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b(2,4) = a(4,2)
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b(2,5) = a(5,2)
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b(3,1) = a(1,3)
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b(3,2) = a(2,3)
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b(3,3) = a(3,3)
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b(3,4) = a(4,3)
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b(3,5) = a(5,3)
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b(4,1) = a(1,4)
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b(4,2) = a(2,4)
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b(4,3) = a(3,4)
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b(4,4) = a(4,4)
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b(4,5) = a(5,4)
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b(5,1) = a(1,5)
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b(5,2) = a(2,5)
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b(5,3) = a(3,5)
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b(5,4) = a(4,5)
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b(5,5) = a(5,5)
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! copy
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a(1,1) = b(1,1)
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a(2,1) = b(2,1)
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a(3,1) = b(3,1)
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a(4,1) = b(4,1)
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a(5,1) = b(5,1)
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a(1,2) = b(1,2)
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a(2,2) = b(2,2)
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a(3,2) = b(3,2)
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a(4,2) = b(4,2)
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a(5,2) = b(5,2)
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a(1,3) = b(1,3)
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a(2,3) = b(2,3)
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a(3,3) = b(3,3)
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a(4,3) = b(4,3)
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a(5,3) = b(5,3)
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a(1,4) = b(1,4)
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a(2,4) = b(2,4)
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a(3,4) = b(3,4)
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a(4,4) = b(4,4)
|
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a(5,4) = b(5,4)
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a(1,5) = b(1,5)
|
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a(2,5) = b(2,5)
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a(3,5) = b(3,5)
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a(4,5) = b(4,5)
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a(5,5) = b(5,5)
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end
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subroutine cofactor1(a,LDA,na,det_l)
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implicit none
|
||||
double precision, intent(inout) :: a (LDA,na)
|
||||
integer*8, intent(in) :: LDA
|
||||
integer*8, intent(in) :: na
|
||||
double precision, intent(inout) :: det_l
|
||||
|
||||
det_l = a(1,1)
|
||||
a(1,1) = 1.d0
|
||||
end
|
||||
|
||||
subroutine cofactor2(a,LDA,na,det_l)
|
||||
implicit none
|
||||
double precision :: a (LDA,na)
|
||||
integer*8 :: LDA
|
||||
integer*8 :: na
|
||||
double precision :: det_l
|
||||
double precision :: b(2,2)
|
||||
|
||||
b(1,1) = a(1,1)
|
||||
b(2,1) = a(2,1)
|
||||
b(1,2) = a(1,2)
|
||||
b(2,2) = a(2,2)
|
||||
det_l = a(1,1)*a(2,2) - a(1,2)*a(2,1)
|
||||
a(1,1) = b(2,2)
|
||||
a(2,1) = -b(2,1)
|
||||
a(1,2) = -b(1,2)
|
||||
a(2,2) = b(1,1)
|
||||
end
|
||||
|
||||
subroutine cofactor3(a,LDA,na,det_l)
|
||||
implicit none
|
||||
double precision, intent(inout) :: a (LDA,na)
|
||||
integer*8, intent(in) :: LDA
|
||||
integer*8, intent(in) :: na
|
||||
double precision, intent(inout) :: det_l
|
||||
double precision :: b(4,3)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: b
|
||||
integer :: i
|
||||
det_l = a(1,1)*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) &
|
||||
-a(1,2)*(a(2,1)*a(3,3)-a(2,3)*a(3,1)) &
|
||||
+a(1,3)*(a(2,1)*a(3,2)-a(2,2)*a(3,1))
|
||||
do i=1,4
|
||||
b(i,1) = a(i,1)
|
||||
b(i,2) = a(i,2)
|
||||
b(i,3) = a(i,3)
|
||||
enddo
|
||||
a(1,1) = b(2,2)*b(3,3) - b(2,3)*b(3,2)
|
||||
a(2,1) = b(2,3)*b(3,1) - b(2,1)*b(3,3)
|
||||
a(3,1) = b(2,1)*b(3,2) - b(2,2)*b(3,1)
|
||||
|
||||
a(1,2) = b(1,3)*b(3,2) - b(1,2)*b(3,3)
|
||||
a(2,2) = b(1,1)*b(3,3) - b(1,3)*b(3,1)
|
||||
a(3,2) = b(1,2)*b(3,1) - b(1,1)*b(3,2)
|
||||
|
||||
a(1,3) = b(1,2)*b(2,3) - b(1,3)*b(2,2)
|
||||
a(2,3) = b(1,3)*b(2,1) - b(1,1)*b(2,3)
|
||||
a(3,3) = b(1,1)*b(2,2) - b(1,2)*b(2,1)
|
||||
|
||||
end
|
||||
|
||||
subroutine cofactor4(a,LDA,na,det_l)
|
||||
implicit none
|
||||
double precision, intent(inout) :: a (LDA,na)
|
||||
integer*8, intent(in) :: LDA
|
||||
integer*8, intent(in) :: na
|
||||
double precision, intent(inout) :: det_l
|
||||
double precision :: b(4,4)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: b
|
||||
integer :: i,j
|
||||
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)))
|
||||
do i=1,4
|
||||
b(1,i) = a(1,i)
|
||||
b(2,i) = a(2,i)
|
||||
b(3,i) = a(3,i)
|
||||
b(4,i) = a(4,i)
|
||||
enddo
|
||||
|
||||
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))
|
||||
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))
|
||||
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))
|
||||
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))
|
||||
|
||||
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))
|
||||
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))
|
||||
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))
|
||||
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))
|
||||
|
||||
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))
|
||||
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))
|
||||
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))
|
||||
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))
|
||||
|
||||
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))
|
||||
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))
|
||||
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))
|
||||
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))
|
||||
|
||||
end
|
||||
|
||||
subroutine cofactor5(a,LDA,na,det_l)
|
||||
implicit none
|
||||
double precision, intent(inout) :: a (LDA,na)
|
||||
integer*8, intent(in) :: LDA
|
||||
integer*8, intent(in) :: na
|
||||
double precision, intent(inout) :: det_l
|
||||
double precision :: b(5,5)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: b
|
||||
integer :: i,j
|
||||
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))))
|
||||
|
||||
do i=1,5
|
||||
b(1,i) = a(1,i)
|
||||
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_adjoint_args,rettyp="qmckl_exit_code",fname="qmckl_adjoint")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_adjoint &
|
||||
(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_adjoint_f
|
||||
info = qmckl_adjoint_f &
|
||||
(context, m, n, lda, A, det_l)
|
||||
|
||||
end function qmckl_adjoint
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_adjoint_args,rettyp="qmckl_exit_code",fname="qmckl_adjoint")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_adjoint &
|
||||
(context, m, n, lda, A, det_l) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
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
|
||||
|
||||
end function qmckl_adjoint
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
*** Test :noexport:
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
integer(qmckl_exit_code) function test_qmckl_adjoint(context) bind(C)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in), value :: context
|
||||
|
||||
double precision, allocatable :: A(:,:), C(:,:)
|
||||
integer*8 :: m, n, k, LDA, LDB, LDC
|
||||
integer*8 :: i,j,l
|
||||
double precision :: x, det_l, det_l_ref
|
||||
|
||||
m = 4_8
|
||||
k = 4_8
|
||||
LDA = m
|
||||
LDB = m
|
||||
LDC = m
|
||||
|
||||
allocate( A(LDA,k), C(LDC,k))
|
||||
|
||||
A = 0.10d0
|
||||
C = 0.d0
|
||||
A(1,1) = 1.0d0;
|
||||
A(2,2) = 2.0d0;
|
||||
A(3,3) = 3.0d0;
|
||||
A(4,4) = 4.0d0;
|
||||
|
||||
! Exact inverse (Mathematica)
|
||||
C(1,1) = 1.0102367161391992d0
|
||||
C(2,2) = 0.5036819224578257d0
|
||||
C(3,3) = 0.33511197860555897d0
|
||||
C(4,4) = 0.2510382472105688d0
|
||||
C(1,2) = -0.047782608144589914d0
|
||||
C(1,3) = -0.031305846715420985d0
|
||||
C(1,4) = -0.023278706531979707d0
|
||||
C(2,3) = -0.014829085286252043d0
|
||||
C(2,4) = -0.011026755725674596d0
|
||||
C(3,4) = -0.007224426165097149d0
|
||||
C(2,1) = -0.047782608144589914d0
|
||||
C(3,1) = -0.031305846715420985d0
|
||||
C(4,1) = -0.023278706531979707d0
|
||||
C(3,2) = -0.014829085286252043d0
|
||||
C(4,2) = -0.011026755725674596d0
|
||||
C(4,3) = -0.007224426165097149d0
|
||||
det_l_ref = 23.6697d0
|
||||
|
||||
test_qmckl_adjoint = qmckl_adjoint(context, m, k, LDA, A, det_l)
|
||||
|
||||
if (test_qmckl_adjoint /= QMCKL_SUCCESS) return
|
||||
|
||||
test_qmckl_adjoint = QMCKL_FAILURE
|
||||
|
||||
x = 0.d0
|
||||
do j=1,m
|
||||
do i=1,k
|
||||
x = x + (A(i,j) - (C(i,j) * det_l_ref))**2
|
||||
end do
|
||||
end do
|
||||
|
||||
if (dabs(x) <= 1.d-15 .and. (dabs(det_l_ref - det_l)) <= 1.d-15) then
|
||||
test_qmckl_adjoint = QMCKL_SUCCESS
|
||||
endif
|
||||
|
||||
deallocate(A,C)
|
||||
end function test_qmckl_adjoint
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
qmckl_exit_code test_qmckl_adjoint(qmckl_context context);
|
||||
assert(QMCKL_SUCCESS == test_qmckl_adjoint(context));
|
||||
#+end_src
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
|
|
|
|||
|
|
@ -33,10 +33,14 @@ int main() {
|
|||
#include "qmckl_ao_private_type.h"
|
||||
#include "qmckl_mo_private_type.h"
|
||||
#include "qmckl_jastrow_private_type.h"
|
||||
#include "qmckl_determinant_private_type.h"
|
||||
#include "qmckl_local_energy_private_type.h"
|
||||
#include "qmckl_nucleus_private_func.h"
|
||||
#include "qmckl_electron_private_func.h"
|
||||
#include "qmckl_ao_private_func.h"
|
||||
#include "qmckl_mo_private_func.h"
|
||||
#include "qmckl_determinant_private_func.h"
|
||||
#include "qmckl_local_energy_private_func.h"
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval c)
|
||||
|
|
@ -118,15 +122,15 @@ typedef struct qmckl_context_struct {
|
|||
uint64_t date;
|
||||
|
||||
/* -- Molecular system -- */
|
||||
qmckl_nucleus_struct nucleus;
|
||||
qmckl_electron_struct electron;
|
||||
qmckl_ao_basis_struct ao_basis;
|
||||
qmckl_mo_basis_struct mo_basis;
|
||||
qmckl_jastrow_struct jastrow;
|
||||
qmckl_nucleus_struct nucleus;
|
||||
qmckl_electron_struct electron;
|
||||
qmckl_ao_basis_struct ao_basis;
|
||||
qmckl_mo_basis_struct mo_basis;
|
||||
qmckl_jastrow_struct jastrow;
|
||||
qmckl_determinant_struct det;
|
||||
qmckl_local_energy_struct local_energy;
|
||||
|
||||
/* To be implemented:
|
||||
qmckl_mo_struct mo;
|
||||
qmckl_determinant_struct det;
|
||||
,*/
|
||||
|
||||
} qmckl_context_struct;
|
||||
|
|
@ -240,6 +244,12 @@ qmckl_context qmckl_context_create() {
|
|||
|
||||
rc = qmckl_init_ao_basis(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_init_mo_basis(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_init_determinant(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
}
|
||||
|
||||
/* Allocate qmckl_memory_struct */
|
||||
|
|
|
|||
2073
org/qmckl_determinant.org
Normal file
2073
org/qmckl_determinant.org
Normal file
File diff suppressed because it is too large
Load Diff
|
|
@ -68,29 +68,38 @@ int main() {
|
|||
|
||||
The following data stored in the context:
|
||||
|
||||
| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
|
||||
| ~num~ | ~int64_t~ | Total number of electrons |
|
||||
| ~up_num~ | ~int64_t~ | Number of up-spin electrons |
|
||||
| ~down_num~ | ~int64_t~ | Number of down-spin electrons |
|
||||
| ~walk_num~ | ~int64_t~ | Number of walkers |
|
||||
| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
|
||||
| ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor |
|
||||
| ~provided~ | ~bool~ | If true, ~electron~ is valid |
|
||||
| ~coord_new~ | ~double[walk_num][3][num]~ | New set of electron coordinates |
|
||||
| ~coord_old~ | ~double[walk_num][3][num]~ | Old set of electron coordinates |
|
||||
| ~coord_new_date~ | ~uint64_t~ | Last modification date of the coordinates |
|
||||
| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
|
||||
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
|
||||
| ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron rescaled distances |
|
||||
| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives |
|
||||
| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
||||
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
|
||||
| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
|
||||
| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
||||
|---------------------------+----------------------------+-------------------------------------------|
|
||||
| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
|
||||
| ~num~ | ~int64_t~ | Total number of electrons |
|
||||
| ~up_num~ | ~int64_t~ | Number of up-spin electrons |
|
||||
| ~down_num~ | ~int64_t~ | Number of down-spin electrons |
|
||||
| ~walk_num~ | ~int64_t~ | Number of walkers |
|
||||
| ~rescale_factor_kappa_ee~ | ~double~ | The distance scaling factor |
|
||||
| ~rescale_factor_kappa_en~ | ~double~ | The distance scaling factor |
|
||||
| ~provided~ | ~bool~ | If true, ~electron~ is valid |
|
||||
| ~coord_new~ | ~double[walk_num][3][num]~ | New set of electron coordinates |
|
||||
| ~coord_old~ | ~double[walk_num][3][num]~ | Old set of electron coordinates |
|
||||
| ~coord_new_date~ | ~uint64_t~ | Last modification date of the coordinates |
|
||||
|
||||
Computed data:
|
||||
|
||||
|-------------------------------------+--------------------------------------+----------------------------------------------------------------------|
|
||||
| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
|
||||
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~en_distance~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
|
||||
| ~en_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron rescaled distances |
|
||||
| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives |
|
||||
| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
||||
| ~ee_pot~ | ~double[walk_num]~ | Electron-electron rescaled distances derivatives |
|
||||
| ~ee_pot_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
||||
| ~en_pot~ | double[walk_num] | Electron-nucleus potential energy |
|
||||
| ~en_pot_date~ | int64_t | Date when the electron-nucleus potential energy was computed |
|
||||
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
|
||||
| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
|
||||
| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
||||
|
||||
** Data structure
|
||||
|
||||
|
|
@ -105,6 +114,8 @@ typedef struct qmckl_electron_struct {
|
|||
int64_t coord_new_date;
|
||||
int64_t ee_distance_date;
|
||||
int64_t en_distance_date;
|
||||
int64_t ee_pot_date;
|
||||
int64_t en_pot_date;
|
||||
int64_t ee_distance_rescaled_date;
|
||||
int64_t ee_distance_rescaled_deriv_e_date;
|
||||
int64_t en_distance_rescaled_date;
|
||||
|
|
@ -113,6 +124,8 @@ typedef struct qmckl_electron_struct {
|
|||
double* coord_old;
|
||||
double* ee_distance;
|
||||
double* en_distance;
|
||||
double* ee_pot;
|
||||
double* en_pot;
|
||||
double* ee_distance_rescaled;
|
||||
double* ee_distance_rescaled_deriv_e;
|
||||
double* en_distance_rescaled;
|
||||
|
|
@ -188,7 +201,7 @@ if ( (ctx->electron.uninitialized & mask) != 0) {
|
|||
return NULL;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
*** Number of electrons
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
|
|
@ -1383,7 +1396,7 @@ qmckl_exit_code qmckl_get_electron_ee_distance_rescaled_deriv_e(qmckl_context co
|
|||
#+end_src
|
||||
|
||||
*** Provide :noexport:
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context);
|
||||
#+end_src
|
||||
|
|
@ -1570,6 +1583,205 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
|||
|
||||
#+end_src
|
||||
|
||||
** Electron-electron potential
|
||||
|
||||
~ee_pot~ calculates the ~ee~ potential energy.
|
||||
|
||||
\[
|
||||
\mathcal{V}_{ee} = \sum_{i=1}^{N_e}\sum_{j>i}^{N_e}\frac{1}{r_{ij}}
|
||||
\]
|
||||
|
||||
where \(\mathcal{V}_{ee}\) is the ~ee~ potential and \[r_{ij}\] the ~ee~
|
||||
distance.
|
||||
|
||||
*** Get
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||
qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* const ee_pot);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* const ee_pot)
|
||||
{
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
rc = qmckl_provide_ee_potential(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
||||
memcpy(ee_pot, ctx->electron.ee_pot, sze);
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Provide :noexport:
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_ee_potential(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->electron.provided) return QMCKL_NOT_PROVIDED;
|
||||
|
||||
qmckl_exit_code rc = qmckl_provide_ee_distance(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->electron.ee_pot_date) {
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->electron.ee_pot == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->electron.walk_num * sizeof(double);
|
||||
double* ee_pot = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (ee_pot == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_ee_potential",
|
||||
NULL);
|
||||
}
|
||||
ctx->electron.ee_pot = ee_pot;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_ee_potential(context,
|
||||
ctx->electron.num,
|
||||
ctx->electron.walk_num,
|
||||
ctx->electron.ee_distance,
|
||||
ctx->electron.ee_pot);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->electron.ee_pot_date = ctx->date;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Compute
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_ee_potential
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_ee_potential_args
|
||||
| qmckl_context | context | in | Global state |
|
||||
| int64_t | elec_num | in | Number of electrons |
|
||||
| int64_t | walk_num | in | Number of walkers |
|
||||
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron rescaled distances |
|
||||
| double | ee_pot[walk_num] | out | Electron-electron potential |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
|
||||
ee_distance, ee_pot) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
|
||||
double precision , intent(out) :: ee_pot(walk_num)
|
||||
|
||||
integer*8 :: nw, i, j
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (elec_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (walk_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
ee_pot = 0.0d0
|
||||
do nw=1,walk_num
|
||||
do j=2,elec_num
|
||||
do i=1,j-1
|
||||
if (dabs(ee_distance(i,j,nw)) > 1e-5) then
|
||||
ee_pot(nw) = ee_pot(nw) + 1.0d0/(ee_distance(i,j,nw))
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_ee_potential_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_ee_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_ee_potential (
|
||||
const qmckl_context context,
|
||||
const int64_t elec_num,
|
||||
const int64_t walk_num,
|
||||
const double* ee_distance,
|
||||
double* const ee_pot );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ee_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_ee_potential &
|
||||
(context, elec_num, walk_num, ee_distance, ee_pot) &
|
||||
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 :: elec_num
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num)
|
||||
real (c_double ) , intent(out) :: ee_pot(walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_ee_potential_f
|
||||
info = qmckl_compute_ee_potential_f &
|
||||
(context, elec_num, walk_num, ee_distance, ee_pot)
|
||||
|
||||
end function qmckl_compute_ee_potential
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
double ee_pot[walk_num];
|
||||
|
||||
rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
#+end_src
|
||||
** Electron-nucleus distances
|
||||
|
||||
*** Get
|
||||
|
|
@ -2407,6 +2619,216 @@ assert (rc == QMCKL_SUCCESS);
|
|||
|
||||
#+end_src
|
||||
|
||||
** Electron-nucleus potential
|
||||
~en_potential~ stores the ~en~ potential energy
|
||||
|
||||
\[
|
||||
\mathcal{V}_{en} = -\sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
|
||||
\]
|
||||
|
||||
where \(\mathcal{V}_{en}\) is the ~en~ potential, \[r_{iA}\] the ~en~
|
||||
distance and \[Z_A\] is the nuclear charge.
|
||||
|
||||
*** Get
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||
qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* const en_pot);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* const en_pot)
|
||||
{
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
rc = qmckl_provide_en_potential(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
||||
memcpy(en_pot, ctx->electron.en_pot, sze);
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Provide :noexport:
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_en_potential(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_en_potential(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->electron.provided) return QMCKL_NOT_PROVIDED;
|
||||
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
|
||||
|
||||
qmckl_exit_code rc = qmckl_provide_en_distance(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->electron.en_pot_date) {
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->electron.en_pot == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->electron.walk_num * sizeof(double);
|
||||
double* en_pot = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (en_pot == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_en_potential",
|
||||
NULL);
|
||||
}
|
||||
ctx->electron.en_pot = en_pot;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_en_potential(context,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->electron.walk_num,
|
||||
ctx->nucleus.charge,
|
||||
ctx->electron.en_distance,
|
||||
ctx->electron.en_pot);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->electron.en_pot_date = ctx->date;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** Compute
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_en_potential
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_en_potential_args
|
||||
| qmckl_context | context | in | Global state |
|
||||
| int64_t | elec_num | in | Number of electrons |
|
||||
| int64_t | nucl_num | in | Number of nucleii |
|
||||
| int64_t | walk_num | in | Number of walkers |
|
||||
| double | charge[nucl_num] | in | charge of nucleus |
|
||||
| double | en_distance[walk_num][nucl_num][elec_num] | in | Electron-electron rescaled distances |
|
||||
| double | en_pot[walk_num] | out | Electron-electron potential |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_num, &
|
||||
charge, en_distance, en_pot) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: charge(nucl_num)
|
||||
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
|
||||
double precision , intent(out) :: en_pot(walk_num)
|
||||
|
||||
integer*8 :: nw, i, j
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (elec_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (walk_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
en_pot = 0.0d0
|
||||
do nw=1,walk_num
|
||||
do j=1,nucl_num
|
||||
do i=1,elec_num
|
||||
if (dabs(en_distance(i,j,nw)) > 1e-5) then
|
||||
en_pot(nw) = en_pot(nw) - charge(j)/(en_distance(i,j,nw))
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_en_potential_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_en_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_en_potential (
|
||||
const qmckl_context context,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* charge,
|
||||
const double* en_distance,
|
||||
double* const en_pot );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_en_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_en_potential &
|
||||
(context, elec_num, nucl_num, walk_num, charge, en_distance, en_pot) &
|
||||
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 :: elec_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: charge(nucl_num)
|
||||
real (c_double ) , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
|
||||
real (c_double ) , intent(out) :: en_pot(walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_en_potential_f
|
||||
info = qmckl_compute_en_potential_f &
|
||||
(context, elec_num, nucl_num, walk_num, charge, en_distance, en_pot)
|
||||
|
||||
end function qmckl_compute_en_potential
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
double en_pot[walk_num];
|
||||
|
||||
rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
#+end_src
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval h_private_type)
|
||||
|
|
|
|||
1705
org/qmckl_local_energy.org
Normal file
1705
org/qmckl_local_energy.org
Normal file
File diff suppressed because it is too large
Load Diff
181
org/qmckl_mo.org
181
org/qmckl_mo.org
|
|
@ -83,6 +83,7 @@ int main() {
|
|||
|
||||
The following arrays are stored in the context:
|
||||
|
||||
|
||||
|---------------+--------------------+----------------------|
|
||||
| ~mo_num~ | | Number of MOs |
|
||||
| ~coefficient~ | ~[mo_num][ao_num]~ | Orbital coefficients |
|
||||
|
|
@ -117,6 +118,26 @@ typedef struct qmckl_mo_basis_struct {
|
|||
Some values are initialized by default, and are not concerned by
|
||||
this mechanism.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func)
|
||||
qmckl_exit_code qmckl_init_mo_basis(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c)
|
||||
qmckl_exit_code qmckl_init_mo_basis(qmckl_context context) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
ctx->mo_basis.uninitialized = (1 << 2) - 1;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
** Access functions
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
|
|
@ -258,10 +279,9 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
|||
ctx->mo_basis.uninitialized &= ~mask;
|
||||
ctx->mo_basis.provided = (ctx->mo_basis.uninitialized == 0);
|
||||
if (ctx->mo_basis.provided) {
|
||||
qmckl_exit_code rc_ = qmckl_finalize_basis(context);
|
||||
qmckl_exit_code rc_ = qmckl_finalize_mo_basis(context);
|
||||
if (rc_ != QMCKL_SUCCESS) return rc_;
|
||||
}
|
||||
|
||||
}
|
||||
return QMCKL_SUCCESS;
|
||||
#+end_src
|
||||
|
||||
|
|
@ -318,6 +338,34 @@ qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const dou
|
|||
When the basis set is completely entered, other data structures are
|
||||
computed to accelerate the calculations.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
"qmckl_finalize_mo_basis",
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
qmckl_exit_code rc;
|
||||
rc = qmckl_provide_mo_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_finalize_mo_basis",
|
||||
NULL);
|
||||
}
|
||||
return rc;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
* Computation
|
||||
|
||||
** Computation of MOs
|
||||
|
|
@ -377,6 +425,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context);
|
|||
qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
{
|
||||
|
||||
qmckl_exit_code rc;
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
|
@ -391,6 +440,14 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
|||
NULL);
|
||||
}
|
||||
|
||||
rc = qmckl_provide_ao_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_ao_basis",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if(!(ctx->electron.provided)) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
|
|
@ -424,7 +481,6 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
|||
ctx->mo_basis.mo_vgl = mo_vgl;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
rc = qmckl_compute_mo_basis_vgl(context,
|
||||
ctx->ao_basis.ao_num,
|
||||
ctx->mo_basis.mo_num,
|
||||
|
|
@ -450,7 +506,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
|||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_mo_basis_gaussian_vgl_args
|
||||
#+NAME: qmckl_mo_basis_vgl_args
|
||||
| ~qmckl_context~ | ~context~ | in | Global state |
|
||||
| ~int64_t~ | ~ao_num~ | in | Number of AOs |
|
||||
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
|
||||
|
|
@ -458,6 +514,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
|||
| ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix |
|
||||
| ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
|
||||
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
|
||||
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_mo_basis_vgl_f(context, &
|
||||
|
|
@ -473,85 +530,70 @@ integer function qmckl_compute_mo_basis_vgl_f(context, &
|
|||
double precision , intent(in) :: coef_normalized(ao_num,mo_num)
|
||||
double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
|
||||
logical*8 :: TransA, TransB
|
||||
double precision,dimension(:,:),allocatable :: mo_vgl_big
|
||||
double precision,dimension(:,:),allocatable :: ao_vgl_big
|
||||
!double precision,dimension(:,:),allocatable :: coef_trans
|
||||
!double precision,dimension(:),allocatable :: coef_all
|
||||
double precision :: alpha, beta
|
||||
integer :: info_qmckl_dgemm_value
|
||||
integer :: info_qmckl_dgemm_Gx
|
||||
integer :: info_qmckl_dgemm_Gy
|
||||
integer :: info_qmckl_dgemm_Gz
|
||||
integer :: info_qmckl_dgemm_lap
|
||||
integer*8 :: M, N, K, LDA, LDB, LDC, i,j
|
||||
integer*8 :: M, N, K, LDA, LDB, LDC, i,j, idx
|
||||
|
||||
integer*8 :: inucl, iprim, iwalk, ielec, ishell
|
||||
double precision :: x, y, z, two_a, ar2, r2, v, cutoff
|
||||
TransA = .False.
|
||||
|
||||
allocate(mo_vgl_big(mo_num,elec_num*5))
|
||||
allocate(ao_vgl_big(ao_num,elec_num*5))
|
||||
!allocate(coef_all(mo_num*ao_num))
|
||||
!allocate(coef_trans(mo_num,ao_num))
|
||||
|
||||
TransA = .True.
|
||||
TransB = .False.
|
||||
alpha = 1.0d0
|
||||
beta = 0.0d0
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
info_qmckl_dgemm_value = QMCKL_SUCCESS
|
||||
info_qmckl_dgemm_Gx = QMCKL_SUCCESS
|
||||
info_qmckl_dgemm_Gy = QMCKL_SUCCESS
|
||||
info_qmckl_dgemm_Gz = QMCKL_SUCCESS
|
||||
info_qmckl_dgemm_lap = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute exponentials when the result will be almost zero.
|
||||
! TODO : Use numerical precision here
|
||||
cutoff = -dlog(1.d-15)
|
||||
M = 1_8
|
||||
N = mo_num * 1_8
|
||||
M = mo_num
|
||||
N = elec_num*5
|
||||
K = ao_num * 1_8
|
||||
LDA = M
|
||||
LDB = K
|
||||
LDC = M
|
||||
LDA = size(coef_normalized,1)
|
||||
idx = 0
|
||||
!do j = 1,ao_num
|
||||
!do i = 1,mo_num
|
||||
! idx = idx + 1
|
||||
! coef_all(idx) = coef_normalized(i,j)
|
||||
!end do
|
||||
!end do
|
||||
!idx = 0
|
||||
!do j = 1,mo_num
|
||||
!do i = 1,ao_num
|
||||
! idx = idx + 1
|
||||
! coef_trans(j,i) = coef_all(idx)
|
||||
!end do
|
||||
!end do
|
||||
|
||||
do ielec = 1, elec_num
|
||||
! Value
|
||||
info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
ao_vgl(:, ielec, 1), LDA, &
|
||||
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
|
||||
beta, &
|
||||
mo_vgl(:,ielec,1),LDC)
|
||||
! Grad_x
|
||||
info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
ao_vgl(:, ielec, 2), LDA, &
|
||||
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
|
||||
beta, &
|
||||
mo_vgl(:,ielec,2),LDC)
|
||||
! Grad_y
|
||||
info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
ao_vgl(:, ielec, 3), LDA, &
|
||||
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
|
||||
beta, &
|
||||
mo_vgl(:,ielec,3),LDC)
|
||||
! Grad_z
|
||||
info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
ao_vgl(:, ielec, 4), LDA, &
|
||||
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
|
||||
beta, &
|
||||
mo_vgl(:,ielec,4),LDC)
|
||||
! Lapl_z
|
||||
info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, &
|
||||
ao_vgl(:, ielec, 5), LDA, &
|
||||
coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, &
|
||||
beta, &
|
||||
mo_vgl(:,ielec,5),LDC)
|
||||
end do
|
||||
ao_vgl_big = reshape(ao_vgl(:, :, :),(/ao_num, elec_num*5_8/))
|
||||
LDB = size(ao_vgl_big,1)
|
||||
LDC = size(mo_vgl_big,1)
|
||||
|
||||
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
coef_normalized,size(coef_normalized,1)*1_8, &
|
||||
ao_vgl_big, size(ao_vgl_big,1)*1_8, &
|
||||
beta, &
|
||||
mo_vgl_big,LDC)
|
||||
mo_vgl = reshape(mo_vgl_big,(/mo_num,elec_num,5_8/))
|
||||
|
||||
deallocate(mo_vgl_big)
|
||||
deallocate(ao_vgl_big)
|
||||
|
||||
if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. &
|
||||
info_qmckl_dgemm_Gx .eq. QMCKL_SUCCESS .and. &
|
||||
info_qmckl_dgemm_Gy .eq. QMCKL_SUCCESS .and. &
|
||||
info_qmckl_dgemm_Gz .eq. QMCKL_SUCCESS .and. &
|
||||
info_qmckl_dgemm_lap .eq. QMCKL_SUCCESS ) then
|
||||
info = QMCKL_SUCCESS
|
||||
else
|
||||
info = QMCKL_FAILURE
|
||||
end if
|
||||
|
||||
end function qmckl_compute_mo_basis_vgl_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
|
||||
#+CALL: generate_c_header(table=qmckl_mo_basis_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
|
|
@ -566,7 +608,7 @@ end function qmckl_compute_mo_basis_vgl_f
|
|||
#+end_src
|
||||
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
|
||||
#+CALL: generate_c_interface(table=qmckl_mo_basis_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
|
|
@ -785,10 +827,10 @@ rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
|
|||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
// Test overlap of MO
|
||||
//double point_x[100];
|
||||
//double point_y[100];
|
||||
//double point_z[100];
|
||||
//int32_t npoints=100;
|
||||
//double point_x[10];
|
||||
//double point_y[10];
|
||||
//double point_z[10];
|
||||
//int32_t npoints=10;
|
||||
//// obtain points
|
||||
//double dr = 20./(npoints-1);
|
||||
//double dr3 = dr*dr*dr;
|
||||
|
|
@ -802,10 +844,11 @@ assert (rc == QMCKL_SUCCESS);
|
|||
//double ovlmo1 = 0.0;
|
||||
//// Calculate overlap
|
||||
//for (int i=0;i<npoints;++i) {
|
||||
// printf(".");
|
||||
// fflush(stdout);
|
||||
// for (int j=0;j<npoints;++j) {
|
||||
// printf(" .. ");
|
||||
// for (int k=0;k<npoints;++k) {
|
||||
// printf(" . ");
|
||||
// // Set point
|
||||
// elec_coord[0] = point_x[i];
|
||||
// elec_coord[1] = point_y[j];
|
||||
|
|
|
|||
|
|
@ -67,18 +67,24 @@ int main() {
|
|||
|
||||
The following data stored in the context:
|
||||
|
||||
| ~uninitialized~ | int32_t | Keeps bit set for uninitialized data |
|
||||
| ~num~ | int64_t | Total number of nuclei |
|
||||
| ~provided~ | bool | If true, ~nucleus~ is valid |
|
||||
| ~charge~ | double[num] | Nuclear charges |
|
||||
| ~coord~ | double[3][num] | Nuclear coordinates, in transposed format |
|
||||
| ~nn_distance~ | double[num][num] | Nucleus-nucleus distances |
|
||||
| ~nn_distance_date~ | int64_t | Date when Nucleus-nucleus distances were computed |
|
||||
| ~nn_distance_rescaled~ | double[num][num] | Nucleus-nucleus rescaled distances |
|
||||
| ~nn_distance_rescaled_date~ | int64_t | Date when Nucleus-nucleus rescaled distances were computed |
|
||||
| ~repulsion~ | double | Nuclear repulsion energy |
|
||||
| ~repulsion_date~ | int64_t | Date when the nuclear repulsion energy was computed |
|
||||
| ~rescale_factor_kappa~ | double | The distance scaling factor |
|
||||
|------------------------+----------------+-------------------------------------------|
|
||||
| ~uninitialized~ | int32_t | Keeps bit set for uninitialized data |
|
||||
| ~num~ | int64_t | Total number of nuclei |
|
||||
| ~provided~ | bool | If true, ~nucleus~ is valid |
|
||||
| ~charge~ | double[num] | Nuclear charges |
|
||||
| ~coord~ | double[3][num] | Nuclear coordinates, in transposed format |
|
||||
| ~coord_date~ | int64_t | Nuclear coordinates, date if modified |
|
||||
| ~rescale_factor_kappa~ | double | The distance scaling factor |
|
||||
|
||||
Computed data:
|
||||
|
||||
|-----------------------------+------------------+------------------------------------------------------------|
|
||||
| ~nn_distance~ | double[num][num] | Nucleus-nucleus distances |
|
||||
| ~nn_distance_date~ | int64_t | Date when Nucleus-nucleus distances were computed |
|
||||
| ~nn_distance_rescaled~ | double[num][num] | Nucleus-nucleus rescaled distances |
|
||||
| ~nn_distance_rescaled_date~ | int64_t | Date when Nucleus-nucleus rescaled distances were computed |
|
||||
| ~repulsion~ | double | Nuclear repulsion energy |
|
||||
| ~repulsion_date~ | int64_t | Date when the nuclear repulsion energy was computed |
|
||||
|
||||
** Data structure
|
||||
|
||||
|
|
@ -88,6 +94,7 @@ typedef struct qmckl_nucleus_struct {
|
|||
int64_t repulsion_date;
|
||||
int64_t nn_distance_date;
|
||||
int64_t nn_distance_rescaled_date;
|
||||
int64_t coord_date;
|
||||
double* coord;
|
||||
double* charge;
|
||||
double* nn_distance;
|
||||
|
|
@ -130,8 +137,6 @@ qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
|
|||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
** Access functions
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
|
|
@ -790,7 +795,6 @@ assert(fabs(distance[1]-2.070304721365169) < 1.e-12);
|
|||
|
||||
#+end_src
|
||||
|
||||
|
||||
** Nucleus-nucleus rescaled distances
|
||||
|
||||
*** Get
|
||||
|
|
@ -1083,7 +1087,9 @@ integer function qmckl_compute_nucleus_repulsion_f(context, nucl_num, charge, nn
|
|||
energy = 0.d0
|
||||
do j=2, nucl_num
|
||||
do i=1, j-1
|
||||
energy = energy + charge(i) * charge(j) / nn_distance(i,j)
|
||||
if (dabs(nn_distance(i,j)) > 1e-5) then
|
||||
energy = energy + charge(i) * charge(j) / nn_distance(i,j)
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
|
||||
|
|
|
|||
|
|
@ -704,6 +704,42 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
|
|||
}
|
||||
#+end_src
|
||||
|
||||
*** AO Normalization
|
||||
#+begin_src c :tangle (eval c)
|
||||
{
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ao_num * sizeof(double);
|
||||
|
||||
double* ao_normalization = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (ao_normalization == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_trexio_read_ao_normalization_X",
|
||||
NULL);
|
||||
}
|
||||
|
||||
assert (ao_normalization != NULL);
|
||||
|
||||
rcio = trexio_read_ao_normalization_64(file, ao_normalization);
|
||||
if (rcio != TREXIO_SUCCESS) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
"trexio_read_ao_normalization",
|
||||
trexio_string_of_error(rcio));
|
||||
}
|
||||
|
||||
rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization);
|
||||
|
||||
qmckl_free(context, ao_normalization);
|
||||
ao_normalization = NULL;
|
||||
|
||||
if (rc != QMCKL_SUCCESS)
|
||||
return rc;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
#+begin_src c :tangle (eval c)
|
||||
|
||||
|
|
@ -711,7 +747,6 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
|
|||
}
|
||||
#endif
|
||||
#+end_src
|
||||
|
||||
** Molecular orbitals
|
||||
|
||||
In this section we read the MO coefficients.
|
||||
|
|
@ -880,6 +915,7 @@ qmckl_trexio_read(const qmckl_context context, const char* file_name)
|
|||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
#ifdef HAVE_TREXIO
|
||||
#define walk_num 2
|
||||
|
||||
qmckl_exit_code rc;
|
||||
char fname[256];
|
||||
|
|
@ -892,6 +928,8 @@ char message[256];
|
|||
strncpy(fname, QMCKL_TEST_DIR,255);
|
||||
strncat(fname, "/chbrclf", 255);
|
||||
printf("Test file: %s\n", fname);
|
||||
|
||||
rc = qmckl_set_electron_walk_num(context, walk_num);
|
||||
rc = qmckl_trexio_read(context, fname);
|
||||
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
|
|
|
|||
|
|
@ -1,17 +1,20 @@
|
|||
qmckl.org
|
||||
qmckl_error.org
|
||||
qmckl_ao.org
|
||||
qmckl_blas.org
|
||||
qmckl_context.org
|
||||
qmckl_determinant.org
|
||||
qmckl_distance.org
|
||||
qmckl_electron.org
|
||||
qmckl_error.org
|
||||
qmckl_jastrow.org
|
||||
qmckl_local_energy.org
|
||||
qmckl_memory.org
|
||||
qmckl_mo.org
|
||||
qmckl_numprec.org
|
||||
qmckl_distance.org
|
||||
qmckl_nucleus.org
|
||||
qmckl_electron.org
|
||||
qmckl_ao.org
|
||||
qmckl_mo.org
|
||||
qmckl_jastrow.org
|
||||
qmckl_sherman_morrison_woodbury.org
|
||||
qmckl_utils.org
|
||||
qmckl_blas.org
|
||||
qmckl_trexio.org
|
||||
qmckl_verificarlo.org
|
||||
qmckl_tests.org
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user