Change wrapper spsi_func in hsolver-dav

Author: Cstandardlib

python/pyabacus/src/py_diago_david.hpp

@@ -132,7 +132,6 @@ class PyDiagoDavid
             const std::complex<double> *psi_in, 
             std::complex<double> *spsi_out, 
             const int nrow, 
-            const int npw, 
             const int nbands
         ) {
             syncmem_op()(this->ctx, this->ctx, spsi_out, psi_in, static_cast<size_t>(nbands * nrow));

source/module_hsolver/diago_david.cpp

@@ -198,7 +198,7 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,
         else
         {
             // phm_in->sPsi(psi_in + m*ld_psi, &this->spsi[m * dim], dim, dim, 1);
-            spsi_func(psi_in + m*ld_psi,&this->spsi[m*dim],dim,dim,1);
+            spsi_func(psi_in + m*ld_psi,&this->spsi[m*dim],dim, 1);
         }
     }
     // begin SchmidtOrth
@@ -223,7 +223,7 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,
         else
         {
             // phm_in->sPsi(basis + dim*m, &this->spsi[m * dim], dim, dim, 1);
-            spsi_func(basis + dim*m, &this->spsi[m * dim], dim, dim, 1);
+            spsi_func(basis + dim*m, &this->spsi[m * dim], dim, 1);
         }
     }
 
@@ -554,7 +554,7 @@ void DiagoDavid<T, Device>::cal_grad(const HPsiFunc& hpsi_func,
         else
         {
             // phm_in->sPsi(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, dim, 1);
-            spsi_func(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, dim, 1);
+            spsi_func(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, 1);
         }
     }
     // first nbase bands psi* dot notconv bands spsi to prepare lagrange_matrix
@@ -595,7 +595,7 @@ void DiagoDavid<T, Device>::cal_grad(const HPsiFunc& hpsi_func,
         else
         {
             // phm_in->sPsi(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, dim, 1);
-            spsi_func(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, dim, 1);
+            spsi_func(basis + dim*(nbase + m), &spsi[(nbase + m) * dim], dim, 1);
         }
     }
     // calculate H|psi> for not convergence bands

source/module_hsolver/diago_david.h

@@ -62,13 +62,10 @@ class DiagoDavid : public DiagH<T, Device>
      *
      * @param[in]   X       Pointer to the input blockvector.
      * @param[out] SX       Pointer to the output blockvector.
-     * @param[in] ld_spsi   Leading dimension of spsi. Dimension of SX: nbands * nrow.
-     * @param[in] ld_psi    Leading dimension of psi. Number of plane waves.
-     * @param[in] nbands    Number of vectors.
-     * 
-     * @note called like spsi(in, out, dim, dim, 1)
+     * @param[in] ld_psi    Leading dimension of psi and spsi. Dimension of X&SX: ld * nvec.
+     * @param[in] nvec      Number of vectors.
      */
-    using SPsiFunc = std::function<void(T*, T*, const int, const int, const int)>;
+    using SPsiFunc = std::function<void(T*, T*, const int, const int)>;
 
     int diag(
       const HPsiFunc& hpsi_func,  // function void hpsi(T*, T*, const int, const int) 

source/module_hsolver/hsolver_pw.cpp

@@ -511,17 +511,16 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
         };
 
         /// wrap spsi into lambda function, Matrix \times blockvector
-        /// spsi(X, SX, nrow, npw, nbands)
-        /// nrow is leading dimension of spsi, npw is leading dimension of psi, nbands is number of vecs
+        /// spsi(X, SX, ld, nvec)
+        /// ld is leading dimension of psi and spsi
         auto spsi_func = [hm](const T* psi_in, T* spsi_out,
-                               const int ld_spsi,  // Leading dimension of spsi. Dimension of SX: nbands * nrow.
-                               const int ld_psi,   // Leading dimension of psi. Number of plane waves.
+                               const int ld_psi,   // Leading dimension of psi and spsi.
                                const int nvec      // Number of vectors(bands)
                             ){
             ModuleBase::timer::tick("David", "spsi_func");
             // sPsi determines S=I or not by GlobalV::use_uspp inside
             // sPsi(psi, spsi, nrow, npw, nbands)
-            hm->sPsi(psi_in, spsi_out, ld_spsi, ld_psi, nvec);
+            hm->sPsi(psi_in, spsi_out, ld_psi, ld_psi, nvec);
             ModuleBase::timer::tick("David", "spsi_func");
         };