Merge pull request #5234 from ye-luo/reduce-overload

Remove custom real/imag() overload functions

src/AFQMC/HamiltonianOperations/KP3IndexFactorization_batched.hpp

@@ -569,7 +569,10 @@ class KP3IndexFactorization_batched
       for (int n = 0; n < nwalk; n++)
         fill_n(E[n].origin(), 1, ComplexType(E0));
       // must use Gc since GKK is is SP
-      int na = 0, nk = 0, nb = 0;
+#if defined(MIXED_PRECISION)
+      int na = 0, nk = 0;
+#endif
+      int nb = 0;
       for (int K = 0; K < nkpts; ++K)
       {
 #if defined(MIXED_PRECISION)
@@ -591,16 +594,13 @@ class KP3IndexFactorization_batched
         }
         nk += ni;
 #else
-        nk = nopk[K];
         {
-          na = nelpk[nd][K];
           CVector_ref haj_K(make_device_ptr(haj[nd * nkpts + K].origin()), {nocc_max * npol * nmo_max});
           SpMatrix_ref Gaj(GKK[0][K][K].origin(), {nwalk, nocc_max * npol * nmo_max});
           ma::product(ComplexType(1.), Gaj, haj_K, ComplexType(1.), E({0, nwalk}, 0));
         }
         if (walker_type == COLLINEAR)
         {
-          na = nelpk[nd][nkpts + K];
           CVector_ref haj_K(make_device_ptr(haj[nd * nkpts + K].origin()) + nocc_max * nmo_max, {nocc_max * nmo_max});
           SpMatrix_ref Gaj(GKK[1][K][K].origin(), {nwalk, nocc_max * nmo_max});
           ma::product(ComplexType(1.), Gaj, haj_K, ComplexType(1.), E({0, nwalk}, 0));

src/AFQMC/HamiltonianOperations/tests/test_hamiltonian_operations.cpp

@@ -200,17 +200,15 @@ void ham_ops_basic_serial(boost::mpi3::communicator& world)
     Eloc[0][2] = (TG.Node() += ComplexType(Eloc[0][2]));
     if (std::abs(file_data.E0 + file_data.E1) > 1e-8)
     {
-      CHECK(real(Eloc[0][0]) == Approx(real(file_data.E0 + file_data.E1)));
-      CHECK(imag(Eloc[0][0]) == Approx(imag(file_data.E0 + file_data.E1)));
+      CHECK(ComplexType(Eloc[0][0]) == ComplexApprox(file_data.E0 + file_data.E1));
     }
     else
     {
       app_log() << " E1: " << setprecision(12) << Eloc[0][0] << std::endl;
     }
     if (std::abs(file_data.E2) > 1e-8)
     {
-      CHECK(real(Eloc[0][1] + Eloc[0][2]) == Approx(real(file_data.E2)));
-      CHECK(imag(Eloc[0][1] + Eloc[0][2]) == Approx(imag(file_data.E2)));
+      CHECK(Eloc[0][1] + Eloc[0][2] == ComplexApprox(file_data.E2));
     }
     else
     {
@@ -242,8 +240,7 @@ void ham_ops_basic_serial(boost::mpi3::communicator& world)
     }
     if (std::abs(file_data.Xsum) > 1e-8)
     {
-      CHECK(real(Xsum) == Approx(real(file_data.Xsum)));
-      CHECK(imag(Xsum) == Approx(imag(file_data.Xsum)));
+      CHECK(Xsum == ComplexApprox(file_data.Xsum));
     }
     else
     {
@@ -271,8 +268,7 @@ void ham_ops_basic_serial(boost::mpi3::communicator& world)
     }
     if (std::abs(file_data.Vsum) > 1e-8)
     {
-      CHECK(real(Vsum) == Approx(real(file_data.Vsum)));
-      CHECK(imag(Vsum) == Approx(imag(file_data.Vsum)));
+      CHECK(Vsum == ComplexApprox(file_data.Vsum));
     }
     else
     {
@@ -352,10 +348,9 @@ void ham_ops_basic_serial(boost::mpi3::communicator& world)
     {
       for (int j = 0; j < NMO; j++)
       {
-        if (std::abs(Mat[i][j] - real(GFock[1][0][i * NMO + j])) > 1e-5)
+        if (auto gfock = ComplexType(GFock[1][0][i * NMO + j]); std::abs(Mat[i][j] - std::real(gfock)) > 1e-5)
         {
-          std::cout << "DELTAA: " << i << " " << j << " " << Mat[i][j] << " " << real(GFock[1][0][i * NMO + j])
-                    << std::endl;
+          std::cout << "DELTAA: " << i << " " << j << " " << Mat[i][j] << " " << std::real(gfock) << std::endl;
         }
         //if(std::abs(real(GFock[1][0][i*NMO+j]))>1e-6)
         //std::cout << i << " " << j << " " << real(GFock[1][0][i*NMO+j]) << " " << std::endl;
@@ -370,10 +365,9 @@ void ham_ops_basic_serial(boost::mpi3::communicator& world)
       {
         //std::cout << Mat[i][j] << std::endl;
         //std::cout << Mat[i][j]-real(GFock[0][0][i*NMO+j]) << std::endl;
-        if (std::abs(Mat[i][j] - real(GFock[0][0][i * NMO + j])) > 1e-5)
+        if (auto gfock = ComplexType(GFock[0][0][i * NMO + j]); std::abs(Mat[i][j] - std::real(gfock)) > 1e-5)
         {
-          std::cout << "DELTAB: " << i << " " << j << " " << Mat[i][j] << " " << real(GFock[0][0][i * NMO + j])
-                    << std::endl;
+          std::cout << "DELTAB: " << i << " " << j << " " << Mat[i][j] << " " << std::real(gfock) << std::endl;
         }
         //if(std::abs(real(GFock[0][0][i*NMO+j]))>1e-6)
         //std::cout << i << " " << j << " " << real(GFock[0][0][i*NMO+j]) << " " << real(GFock[0][1][i*NMO+j]) << " " << real(GFock[0][2][i*NMO+j]) << std::endl;

src/AFQMC/Numerics/detail/CPU/lapack_cpu.hpp

@@ -134,7 +134,7 @@ inline void gesvd_bufferSize(const int m, const int n, std::complex<T>* a, int&
   int status;
   lwork = -1;
   gesvd('A', 'A', m, n, a, m, nullptr, nullptr, m, nullptr, m, &work, lwork, &rwork, status);
-  lwork = int(real(work));
+  lwork = int(std::real(work));
 }
 
 inline void geev(char* jobvl,
@@ -332,7 +332,7 @@ inline void hevr(char& JOBZ,
          LIWORK, INFO);
   if (query)
   {
-    LWORK  = int(real(WORK[0]));
+    LWORK  = int(std::real(WORK[0]));
     LRWORK = int(RWORK[0]);
     LIWORK = int(IWORK[0]);
   }
@@ -373,7 +373,7 @@ inline void hevr(char& JOBZ,
          LIWORK, INFO);
   if (query)
   {
-    LWORK  = int(real(WORK[0]));
+    LWORK  = int(std::real(WORK[0]));
     LRWORK = int(RWORK[0]);
     LIWORK = int(IWORK[0]);
   }
@@ -489,7 +489,7 @@ inline void gvx(int ITYPE,
          IFAIL, INFO);
   if (query)
   {
-    LWORK = int(real(WORK[0]));
+    LWORK = int(std::real(WORK[0]));
   }
 }
 
@@ -527,7 +527,7 @@ inline void gvx(int ITYPE,
          IFAIL, INFO);
   if (query)
   {
-    LWORK = int(real(WORK[0]));
+    LWORK = int(std::real(WORK[0]));
   }
 }
 
@@ -622,7 +622,7 @@ inline void getri_bufferSize(int n, std::complex<float> const* a, int lda, int&
   int status;
   lwork = -1;
   cgetri(n, nullptr, lda, nullptr, &work, lwork, status);
-  lwork = int(real(work));
+  lwork = int(std::real(work));
 }
 
 inline void getri_bufferSize(int n, std::complex<double> const* a, int lda, int& lwork)
@@ -631,7 +631,7 @@ inline void getri_bufferSize(int n, std::complex<double> const* a, int lda, int&
   int status;
   lwork = -1;
   zgetri(n, nullptr, lda, nullptr, &work, lwork, status);
-  lwork = int(real(work));
+  lwork = int(std::real(work));
 }
 
 
@@ -745,7 +745,7 @@ inline void geqrf_bufferSize(int m, int n, T* a, int lda, int& lwork)
   int status;
   lwork = -1;
   geqrf(m, n, nullptr, lda, nullptr, &work, lwork, status);
-  lwork = int(real(work));
+  lwork = int(std::real(work));
 }
 
 inline void gelqf(int M,
@@ -809,7 +809,7 @@ inline void gelqf_bufferSize(int m, int n, T* a, int lda, int& lwork)
   int status;
   lwork = -1;
   gelqf(m, n, nullptr, lda, nullptr, &work, lwork, status);
-  lwork = int(real(work));
+  lwork = int(std::real(work));
 }
 
 inline void gqr(int M,
@@ -875,7 +875,7 @@ inline void gqr_bufferSize(int m, int n, int k, T* a, int lda, int& lwork)
   int status;
   lwork = -1;
   gqr(m, n, k, nullptr, lda, nullptr, &work, lwork, status);
-  lwork = int(real(work));
+  lwork = int(std::real(work));
 }
 
 inline void glq(int M,
@@ -941,7 +941,7 @@ inline void glq_bufferSize(int m, int n, int k, T* a, int lda, int& lwork)
   int status;
   lwork = -1;
   glq(m, n, k, nullptr, lda, nullptr, &work, lwork, status);
-  lwork = int(real(work));
+  lwork = int(std::real(work));
 }
 
 template<typename T1, typename T2>

src/AFQMC/Numerics/detail/utilities.hpp

@@ -17,6 +17,7 @@
 
 #include <complex>
 #include "AFQMC/config.0.h"
+#include "type_traits/complex_help.hpp"
 #include "AFQMC/Memory/raw_pointers.hpp"
 #include "AFQMC/Memory/SharedMemory/shm_ptr_with_raw_ptr_dispatch.hpp"
 
@@ -53,18 +54,7 @@ using CBLAS_TRANSPOSE = enum {CblasNoTrans=111, CblasTrans=112, CblasConjTrans=1
 #endif
 */
 
-inline double const& real(double const& d) { return d; }
-inline float const& real(float const& f) { return f; }
-
-inline double conj(double const& d) { return d; }
-inline float conj(float const& f) { return f; }
-
-inline std::complex<double> conj(std::complex<double> const& d) { return std::conj(d); }
-inline std::complex<float> conj(std::complex<float> const& f) { return std::conj(f); }
-//template<typename T>
-//T conj(T const& v) { return v; }
-//template<typename T>
-//std::complex<T> conj(std::complex<T> const& v) { return std::conj(v); }
+using qmcplusplus::conj;
 
 template<class Ptr>
 auto pointer_dispatch(Ptr p)

src/AFQMC/Numerics/determinant.hpp

@@ -30,7 +30,7 @@ inline T determinant_from_getrf(int n, T* M, int lda, int* pivot, T LogOverlapFa
   T sg(1.0);
   for (int i = 0, ip = 1; i != n; i++, ip++)
   {
-    if (real(M[i * lda + i]) < 0.0)
+    if (std::real(M[i * lda + i]) < 0.0)
     {
       res += std::log(-static_cast<T>(M[i * lda + i]));
       sg *= -1.0;
@@ -50,7 +50,7 @@ inline void determinant_from_getrf(int n, T* M, int lda, int* pivot, T LogOverla
   T sg(1.0);
   for (int i = 0, ip = 1; i != n; i++, ip++)
   {
-    if (real(M[i * lda + i]) < 0.0)
+    if (std::real(M[i * lda + i]) < 0.0)
     {
       *res += std::log(-static_cast<T>(M[i * lda + i]));
       sg *= -1.0;
@@ -98,7 +98,7 @@ T determinant_from_geqrf(int n, T* M, int lda, T* buff, T LogOverlapFactor)
   T res(0.0);
   for (int i = 0; i < n; i++)
   {
-    if (real(M[i * lda + i]) < 0.0)
+    if (std::real(M[i * lda + i]) < 0.0)
       buff[i] = T(-1.0);
     else
       buff[i] = T(1.0);
@@ -158,7 +158,7 @@ inline void determinant_from_geqrf(int n, T* M, int lda, T* buff)
 {
   for (int i = 0; i < n; i++)
   {
-    if (real(M[i * lda + i]) < 0)
+    if (std::real(M[i * lda + i]) < 0)
       buff[i] = T(-1.0);
     else
       buff[i] = T(1.0);

src/AFQMC/SlaterDeterminantOperations/mixed_density_matrix.hpp

@@ -413,9 +413,9 @@ Tp MixedDensityMatrix_noHerm_wSVD(const MatA& A,
     assert( get<1>(C.sizes()) == get<0>(A.sizes()) );
   }
 
+  using std::real;
   using ma::determinant_from_geqrf;
   using ma::H;
-  using ma::real;
   using ma::T;
   using ma::term_by_term_matrix_vector;
 

src/AFQMC/Wavefunctions/NOMSD.icc

@@ -2443,7 +2443,7 @@ void NOMSD<devPsiT>::vMF(Vec&& v)
   //       which should be exactly zero, suffers from truncation errors.
   //       Set it to zero.
   for (int i = 0; i < v.num_elements(); i++)
-    v[i] = ComplexType(real(v[i]), 0.0);
+    v[i] = ComplexType(real(ComplexType(v[i])), 0.0);
 }
 
 template<class devPsiT>

src/AFQMC/Wavefunctions/tests/test_phmsd.cpp

@@ -280,8 +280,8 @@ void test_phmsd(boost::mpi3::communicator& world)
     // coefficients as using factory setup.
     for (auto it = wset.begin(); it != wset.end(); ++it)
     {
-      CHECK(std::abs(real(*it->overlap())) == Approx(std::abs(real(ovlp_sum))));
-      CHECK(std::abs(imag(*it->overlap())) == Approx(std::abs(imag(ovlp_sum))));
+      CHECK(std::abs(std::real(ComplexType(*it->overlap()))) == Approx(std::abs(std::real(ovlp_sum))));
+      CHECK(std::abs(std::imag(ComplexType(*it->overlap()))) == Approx(std::abs(std::imag(ovlp_sum))));
     }
     // It's not straightforward to calculate energy directly in unit test due to half
     // rotation.