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Added Lapack for general determinants

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This commit is contained in:
Anthony Scemama 2021-12-12 20:02:43 +01:00
parent 01693b844c
commit ff25969349
4 changed files with 785 additions and 505 deletions
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6
configure.ac
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@ -124,10 +124,10 @@ PKG_CFLAGS="$PKG_CFLAGS $TREXIO_CFLAGS"
PKG_LIBS="$PKG_LIBS $TREXIO_LIBS"
## BLAS
#AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
## LAPACK
#AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
# Options.
@ -252,7 +252,7 @@ fi
#mkl-dynamic-lp64-seq
PKG_LIBS="$PKG_LIBS $LIBS"
LIBS="$LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
LIBS="$BLAS_LIBS $LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
CFLAGS="$CFLAGS $PKG_CFLAGS"
AC_SUBST([PKG_LIBS])
AC_SUBST([PKG_CFLAGS])

1279
org/qmckl_blas.org
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File diff suppressed because it is too large Load Diff

4
org/qmckl_determinant.org
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@ -1817,7 +1817,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
do iwalk = 1, walk_num
! Value
matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
res = qmckl_adjoint(context, alpha_num, alpha_num, LDA, matA, det_l)
res = qmckl_adjugate(context, alpha_num, LDA, matA, det_l)
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l
det_value_alpha(iwalk, idet) = det_l
@ -1948,7 +1948,7 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
do iwalk = 1, walk_num
! Value
matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
res = qmckl_adjoint(context, beta_num, beta_num, LDA, matA, det_l)
res = qmckl_adjugate(context, beta_num, LDA, matA, det_l)
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l
det_value_beta(iwalk, idet) = det_l

1
org/qmckl_tests.org
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@ -60040,7 +60040,6 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
#+END_src
* N2
This test is mainly for the Jastrow factor and was supplied by