Update docs for new hpsi_func

Author: Cstandardlib

source/module_hsolver/diago_dav_subspace.cpp

@@ -124,6 +124,7 @@ int Diago_DavSubspace<T, Device>::diag_once(const HPsiFunc& hpsi_func,
 
     // compute h*psi_in_iter
     // NOTE: bands after the first n_band should yield zero
+    // hphi[:, 0:nbase_x] = H * psi_in_iter[:, 0:nbase_x]
     hpsi_func(this->psi_in_iter, this->hphi, this->dim, this->nbase_x);
 
     // at this stage, notconv = n_band and nbase = 0
@@ -421,6 +422,7 @@ void Diago_DavSubspace<T, Device>::cal_grad(const HPsiFunc& hpsi_func,
     }
 
     // update hpsi[:, nbase:nbase+notconv]
+    // hpsi[:, nbase:nbase+notconv] = H * psi_iter[:, nbase:nbase+notconv]
     hpsi_func(psi_iter + nbase * dim, hphi + nbase * this->dim, this->dim, notconv);
 
     ModuleBase::timer::tick("Diago_DavSubspace", "cal_grad");
@@ -886,6 +888,7 @@ void Diago_DavSubspace<T, Device>::diagH_subspace(T* psi_pointer, // [in] & [out
 
     {
         // do hPsi for all bands
+        // hphi[:, 0:nstart] = H * psi_pointer[:, 0:nstart]
         hpsi_func(psi_pointer, hphi, dmax, nstart);
 
         gemm_op<T, Device>()(ctx,

source/module_hsolver/diago_dav_subspace.h

@@ -31,6 +31,7 @@ class Diago_DavSubspace : public DiagH<T, Device>
 
     virtual ~Diago_DavSubspace() override;
 
+    // See diago_david.h for information on the HPsiFunc function type
     using HPsiFunc = std::function<void(T*, T*, const int, const int)>;
 
     int diag(const HPsiFunc& hpsi_func,

source/module_hsolver/diago_david.cpp

@@ -230,6 +230,8 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,
     // end of SchmidtOrth and calculate H|psi>
     // hpsi_info dav_hpsi_in(&basis, psi::Range(true, 0, 0, nband - 1), this->hpsi);
     // phm_in->ops->hPsi(dav_hpsi_in);
+    // hpsi[:, 0:nband] = H basis[:, 0:nband]
+    // slice index in this piece of code is in C manner. i.e. 0:id stands for [0,id)
     hpsi_func(basis, hpsi, dim, nband);
 
     this->cal_elem(dim, nbase, nbase_x, this->notconv, this->hpsi, this->spsi, this->hcc, this->scc);
@@ -601,6 +603,7 @@ void DiagoDavid<T, Device>::cal_grad(const HPsiFunc& hpsi_func,
     //                       psi::Range(true, 0, nbase, nbase + notconv - 1),
     //                       &hpsi[nbase * dim]); // &hp(nbase, 0)
     // phm_in->ops->hPsi(dav_hpsi_in);
+    // hpsi[:, nbase:nbase+notcnv] = H basis[:, nbase:nbase+notcnv]
     hpsi_func(basis + nbase * dim, hpsi + nbase * dim, dim, notconv);
 
     delmem_complex_op()(this->ctx, lagrange);

source/module_hsolver/diago_david.h

@@ -38,14 +38,13 @@ class DiagoDavid : public DiagH<T, Device>
      * this function computes the product of the Hamiltonian matrix H and a blockvector X.
      * 
      * Called as follows:
-     * hpsi(X, HX, nvec, dim, id_start, id_end)
-     * Result is stored in HX.
-     * HX = H * X[id_start:id_end]
+     * hpsi(X, HX, ld, nvec) where X and HX are (ld, nvec)-shaped blockvectors.
+     * Result HX = H * X is stored in HX.
      *
      * @param[out] X      Head address of input blockvector of type `T*`.
-     * @param[in]  HX     Where to write output blockvector of type `T*`.
-     * @param[in]  ld    Leading dimension of matrix.
-     * @param[in]  nvec   Number of eigebpairs, i.e. number of vectors in a block.
+     * @param[in]  HX     Head address of output blockvector of type `T*`.
+     * @param[in]  ld     Leading dimension of matrix.
+     * @param[in]  nvec   Number of eigenpairs, i.e. number of vectors in a block.
      * 
      * @warning X and HX are the exact address to read input X and store output H*X,
      * @warning both of size ld * nvec.

source/module_hsolver/hsolver_pw.cpp

@@ -491,14 +491,14 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
 
         auto ngk_pointer = psi.get_ngk_pointer();
         /// wrap hpsi into lambda function, Matrix \times blockvector
-        /// hpsi(X, HX, nband, dim, band_index1, band_index2)
+        // hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec
         auto hpsi_func = [hm, ngk_pointer](T *psi_in,
                                            T *hpsi_out,
                                            const int ldPsi,
                                            const int nvec) {
             ModuleBase::timer::tick("David", "hpsi_func");
 
-            // Convert "pointer data stucture" to a psi::Psi object
+            // Convert pointer of psi_in to a psi::Psi object
             auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ldPsi, ngk_pointer);
 
             psi::Range bands_range(true, 0, 0, nvec-1);