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remove use of deprecated functions

This commit is contained in:
Alfredo Correa 2022-09-09 14:27:53 -07:00
parent 3a9aad1da9
commit fe957ad06a
6 changed files with 23 additions and 23 deletions
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6
src/AFQMC/HamiltonianOperations/sparse_matrix_energy.hpp
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@ -99,9 +99,9 @@ inline void calculate_energy(EMat&& locV, const MatA& Gc, MatB&& Gcloc, const Sp
// W[nwalk][2][NMO][NAEA]
assert(locV.dimensionality == 2);
assert(Gc.size(1) == Gcloc.size(1));
assert(Vakbl.size(0) == Gcloc.size(0));
assert(Gc.size(0) == Vakbl.size(1));
assert(std::get<1>(Gc.sizes()) == std::get<1>(Gcloc.sizes()));
assert(Vakbl.size(0) == std::get<0>(Gcloc.sizes()));
assert(std::get<0>(Gc.sizes()) == Vakbl.size(1));
using Type = typename std::decay<EMat>::type::element;
const Type half = Type(0.5);

4
src/AFQMC/Numerics/ma_blas_extensions.hpp
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@ -213,10 +213,10 @@ template<class MultiArray3D,
typename = typename std::enable_if<std::decay<MultiArray2D>::type::dimensionality == 2>>
void get_diagonal_strided(MultiArray3D const& B, MultiArray2D&& A)
{
if (A.size(0) != B.size(0) || A.size(1) != B.size(1) || A.size(1) != B.size(2) || A.stride(1) != 1 ||
if (std::get<0>(A.sizes()) != std::get<0>(B.sizes()) || std::get<1>(A.sizes()) != std::get<1>(B.sizes()) || std::get<1>(A.sizes()) != std::get<2>(B.sizes()) || A.stride(1) != 1 ||
B.stride(2) != 1)
throw std::runtime_error(" Error: Inconsistent matrix dimensions in get_diagonal_strided.\n");
get_diagonal_strided(A.size(0), A.size(1), pointer_dispatch(B.origin()), B.stride(1), B.stride(0),
get_diagonal_strided(std::get<0>(A.sizes()), std::get<1>(A.sizes()), pointer_dispatch(B.origin()), B.stride(1), B.stride(0),
pointer_dispatch(A.origin()), A.stride(0));
}

2
src/AFQMC/Numerics/ma_lapack.hpp
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@ -225,7 +225,7 @@ MultiArray2D&& gesvd(char jobU,
// in F: At = (U * S * VT)t = VTt * S * Ut
// so I need to switch U <--> VT when calling fortran interface
int status = -1;
gesvd(jobVT, jobU, A.size(1), A.size(0), pointer_dispatch(A.origin()), A.stride(0), pointer_dispatch(S.origin()),
gesvd(jobVT, jobU, std::get<1>(A.sizes()), std::get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(0), pointer_dispatch(S.origin()),
pointer_dispatch(VT.origin()), VT.stride(0), // !!!
pointer_dispatch(U.origin()), U.stride(0), // !!!
pointer_dispatch(WORK.data()), WORK.size(), pointer_dispatch(RWORK.origin()), status);

4
src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_base.hpp
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@ -82,8 +82,8 @@ public:
template<class MatA, class MatB, class MatC>
T MixedDensityMatrix(const MatA& hermA, const MatB& B, MatC&& C, T LogOverlapFactor, bool compact, bool herm = true)
{
int NMO = (herm ? hermA.size(1) : hermA.size(0));
int NAEA = (herm ? hermA.size(0) : hermA.size(1));
int NMO = (herm ? std::get<1>(hermA.sizes()) : std::get<0>(hermA.sizes()));
int NAEA = (herm ? std::get<0>(hermA.sizes()) : std::get<1>(hermA.sizes()));
TMatrix TNN({NAEA, NAEA}, buffer_manager.get_generator().template get_allocator<T>());
TMatrix TNM({NAEA, NMO}, buffer_manager.get_generator().template get_allocator<T>());
TVector WORK(iextensions<1u>{work_size}, buffer_manager.get_generator().template get_allocator<T>());

6
src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_serial.hpp
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@ -233,10 +233,10 @@ public:
static_assert(pointedType<MatB>::dimensionality == 2, "Wrong dimensionality");
static_assert(std::decay<MatC>::type::dimensionality == 3, "Wrong dimensionality");
static_assert(std::decay<TVec>::type::dimensionality == 1, "Wrong dimensionality");
int NMO = (herm ? (*hermA[0]).size(1) : (*hermA[0]).size(0));
int NAEA = (herm ? (*hermA[0]).size(0) : (*hermA[0]).size(1));
int NMO = (herm ? std::get<1>((*hermA[0]).sizes()) : std::get<0>((*hermA[0]).sizes()));
int NAEA = (herm ? std::get<0>((*hermA[0]).sizes()) : std::get<1>((*hermA[0]).sizes()));
int nbatch = Bi.size();
assert(C.size(0) == nbatch);
assert(C.size() == nbatch);
assert(ovlp.size() == nbatch);
int n1 = nbatch, n2 = NAEA, n3 = NMO;
if (compact)

24
src/AFQMC/SlaterDeterminantOperations/mixed_density_matrix.hpp
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@ -1150,25 +1150,25 @@ void DensityMatrices(std::vector<MatA> const& Left,
using ma::T;
int nbatch = Right.size();
int NMO = (herm ? (*Left[0]).size(1) : (*Left[0]).size(0));
int NEL = (herm ? (*Left[0]).size(0) : (*Left[0]).size(1));
int NMO = (herm ? std::get<1>((*Left[0]).sizes()) : std::get<0>((*Left[0]).sizes()));
int NEL = (herm ? std::get<0>((*Left[0]).sizes()) : std::get<1>((*Left[0]).sizes()));
assert((*Right[0]).size(0) == NMO);
assert((*Right[0]).size(1) == NEL);
assert(std::get<0>((*Right[0]).sizes()) == NMO);
assert(std::get<1>((*Right[0]).sizes()) == NEL);
assert(G.size() == nbatch);
assert((*G[0]).size(1) == NMO);
assert(std::get<1>((*G[0]).sizes()) == NMO);
if (compact)
assert((*G[0]).size(0) == NEL);
assert((*G[0]).size() == NEL);
else
assert((*G[0]).size(0) == NMO);
assert((*G[0]).size() == NMO);
assert(ovlp.size() == nbatch);
assert(TNN3D.size(1) == NEL);
assert(TNN3D.size(2) == NEL);
assert(std::get<1>(TNN3D.sizes()) == NEL);
assert(std::get<2>(TNN3D.sizes()) == NEL);
if (not compact)
{
assert(TNM3D.size(0) == nbatch);
assert(TNM3D.size(1) == NEL);
assert(TNM3D.size(2) == NMO);
assert(std::get<0>(TNM3D.sizes()) == nbatch);
assert(std::get<1>(TNM3D.sizes()) == NEL);
assert(std::get<2>(TNM3D.sizes()) == NMO);
}
assert(IWORK.num_elements() >= nbatch * (NEL + 1));