update input files and fix compilation error

Author: mohanchen

docs/advanced/input_files/input-main.md

@@ -1,7 +1,7 @@
 # Full List of INPUT Keywords
 
 - [Full List of INPUT Keywords](#full-list-of-input-keywords)
-  - [System variables](#system-variables)
+  - [System Variables](#system-variables)
     - [suffix](#suffix)
     - [calculation](#calculation)
     - [esolver\_type](#esolver_type)
@@ -22,15 +22,15 @@
     - [device](#device)
     - [precision](#precision)
     - [nb2d](#nb2d)
-  - [Variables related to input files](#variables-related-to-input-files)
+  - [Input Files](#variables-related-to-input-files)
     - [stru\_file](#stru_file)
     - [kpoint\_file](#kpoint_file)
     - [pseudo\_dir](#pseudo_dir)
     - [orbital\_dir](#orbital_dir)
     - [read\_file\_dir](#read_file_dir)
     - [restart\_load](#restart_load)
     - [wannier\_card](#wannier_card)
-  - [Plane wave related variables](#plane-wave-related-variables)
+  - [Plane Wave](#plane-wave-related-variables)
     - [ecutwfc](#ecutwfc)
     - [ecutrho](#ecutrho)
     - [nx, ny, nz](#nx-ny-nz)
@@ -45,7 +45,7 @@
     - [fft\_mode](#fft_mode)
     - [erf\_height](#erf_height)
     - [erf\_sigma](#erf_sigma)
-  - [Numerical atomic orbitals related variables](#numerical-atomic-orbitals-related-variables)
+  - [NAO-related Variables](#numerical-atomic-orbitals-related-variables)
     - [lmaxmax](#lmaxmax)
     - [lcao\_ecut](#lcao_ecut)
     - [lcao\_dk](#lcao_dk)
@@ -55,7 +55,7 @@
     - [bx, by, bz](#bx-by-bz)
     - [elpa\_num\_thread](#elpa_num_thread)
     - [num\_stream](#num_stream)
-  - [Electronic structure](#electronic-structure)
+  - [Electronic Structure](#electronic-structure)
     - [basis\_type](#basis_type)
     - [ks\_solver](#ks_solver)
     - [nbands](#nbands)
@@ -96,7 +96,7 @@
     - [lspinorb](#lspinorb)
     - [noncolin](#noncolin)
     - [soc\_lambda](#soc_lambda)
-  - [Electronic structure (SDFT)](#electronic-structure-sdft)
+  - [Stochastic DFT](#electronic-structure-sdft)
     - [method\_sto](#method_sto)
     - [nbands\_sto](#nbands_sto)
     - [nche\_sto](#nche_sto)
@@ -106,7 +106,7 @@
     - [initsto\_ecut](#initsto_ecut)
     - [initsto\_freq](#initsto_freq)
     - [npart\_sto](#npart_sto)
-  - [Geometry relaxation](#geometry-relaxation)
+  - [Geometry Relaxation](#geometry-relaxation)
     - [relax\_method](#relax_method)
     - [relax\_new](#relax_new)
     - [relax\_scale\_force](#relax_scale_force)
@@ -128,7 +128,7 @@
     - [fixed\_ibrav](#fixed_ibrav)
     - [fixed\_atoms](#fixed_atoms)
     - [cell\_factor](#cell_factor)
-  - [Variables related to output information](#variables-related-to-output-information)
+  - [Output Variables](#variables-related-to-output-information)
     - [out\_mul](#out_mul)
     - [out\_freq\_elec](#out_freq_elec)
     - [out\_chg](#out_chg)
@@ -168,7 +168,7 @@
     - [out\_pchg](#out_pchg)
     - [if\_separate\_k](#if_separate_k)
     - [out\_elf](#out_elf)
-  - [Density of states](#density-of-states)
+  - [Density of States](#density-of-states)
     - [dos\_edelta\_ev](#dos_edelta_ev)
     - [dos\_sigma](#dos_sigma)
     - [dos\_scale](#dos_scale)
@@ -214,7 +214,7 @@
     - [of\_kernel\_file](#of_kernel_file)
     - [of\_full\_pw](#of_full_pw)
     - [of\_full\_pw\_dim](#of_full_pw_dim)
-  - [ML-KEDF: machine learning based kinetic energy density functional for OFDFT](#ml-kedf-machine-learning-based-kinetic-energy-density-functional-for-ofdft)
+  - [ML-baed Orbital-Free DFT](#ml-kedf-machine-learning-based-kinetic-energy-density-functional-for-ofdft)
     - [of\_ml\_gene\_data](#of_ml_gene_data)
     - [of\_ml\_device](#of_ml_device)
     - [of\_ml\_feg](#of_ml_feg)
@@ -244,14 +244,14 @@
     - [of\_ml\_chi\_pnl](#of_ml_chi_pnl)
     - [of\_ml\_chi\_qnl](#of_ml_chi_qnl)
     - [of\_ml\_local\_test](#of_ml_local_test)
-  - [Electric field and dipole correction](#electric-field-and-dipole-correction)
+  - [Electric Field and Dipole Correction](#electric-field-and-dipole-correction)
     - [efield\_flag](#efield_flag)
     - [dip\_cor\_flag](#dip_cor_flag)
     - [efield\_dir](#efield_dir)
     - [efield\_pos\_max](#efield_pos_max)
     - [efield\_pos\_dec](#efield_pos_dec)
     - [efield\_amp](#efield_amp)
-  - [Gate field (compensating charge)](#gate-field-compensating-charge)
+  - [Compensating Charge)](#gate-field-compensating-charge)
     - [gate\_flag](#gate_flag)
     - [zgate](#zgate)
     - [block](#block)
@@ -285,7 +285,7 @@
     - [rpa\_ccp\_rmesh\_times](#rpa_ccp_rmesh_times)
     - [exx\_symmetry\_realspace](#exx_symmetry_realspace)
     - [out\_ri\_cv](#out_ri_cv)
-  - [Molecular dynamics](#molecular-dynamics)
+  - [Molecular Dynamics](#molecular-dynamics)
     - [md\_type](#md_type)
     - [md\_nstep](#md_nstep)
     - [md\_dt](#md_dt)
@@ -325,7 +325,7 @@
     - [md\_nraise](#md_nraise)
     - [cal\_syns](#cal_syns)
     - [dmax](#dmax)
-  - [DFT+*U* correction](#dftu-correction)
+  - [DFT+*U*](#dftu-correction)
     - [dft\_plus\_u](#dft_plus_u)
     - [orbital\_corr](#orbital_corr)
     - [hubbard\_u](#hubbard_u)
@@ -334,7 +334,7 @@
     - [uramping](#uramping)
     - [omc](#omc)
     - [onsite\_radius](#onsite_radius)
-  - [vdW correction](#vdw-correction)
+  - [vdW Correction](#vdw-correction)
     - [vdw\_method](#vdw_method)
     - [vdw\_s6](#vdw_s6)
     - [vdw\_s8](#vdw_s8)
@@ -352,7 +352,7 @@
     - [vdw\_cutoff\_period](#vdw_cutoff_period)
     - [vdw\_cn\_thr](#vdw_cn_thr)
     - [vdw\_cn\_thr\_unit](#vdw_cn_thr_unit)
-  - [Berry phase and wannier90 interface](#berry-phase-and-wannier90-interface)
+  - [Berry Phase and Wannier90 Interface](#berry-phase-and-wannier90-interface)
     - [berry\_phase](#berry_phase)
     - [gdir](#gdir)
     - [towannier90](#towannier90)
@@ -364,7 +364,7 @@
     - [out\_wannier\_eig](#out_wannier_eig)
     - [out\_wannier\_unk](#out_wannier_unk)
     - [out\_wannier\_wvfn\_formatted](#out_wannier_wvfn_formatted)
-  - [TDDFT: time dependent density functional theory](#tddft-time-dependent-density-functional-theory)
+  - [rt-TDDFT: Real-time time dependent density functional theory](#tddft-time-dependent-density-functional-theory)
     - [td\_edm](#td_edm)
     - [td\_print\_eij](#td_print_eij)
     - [td\_propagator](#td_propagator)
@@ -402,7 +402,7 @@
     - [init\_vecpot\_file](#init_vecpot_file)
     - [ocp](#ocp)
     - [ocp\_set](#ocp_set)
-  - [Variables useful for debugging](#variables-useful-for-debugging)
+  - [Debug](#variables-useful-for-debugging)
     - [t\_in\_h](#t_in_h)
     - [vl\_in\_h](#vl_in_h)
     - [vnl\_in\_h](#vnl_in_h)
@@ -411,7 +411,7 @@
     - [test\_force](#test_force)
     - [test\_stress](#test_stress)
     - [test\_skip\_ewald](#test_skip_ewald)
-  - [Electronic conductivities](#electronic-conductivities)
+  - [Electronic Conductivities](#electronic-conductivities)
     - [cal\_cond](#cal_cond)
     - [cond\_che\_thr](#cond_che_thr)
     - [cond\_dw](#cond_dw)
@@ -421,13 +421,13 @@
     - [cond\_smear](#cond_smear)
     - [cond\_fwhm](#cond_fwhm)
     - [cond\_nonlocal](#cond_nonlocal)
-  - [Implicit solvation model](#implicit-solvation-model)
+  - [Implicit Solvation Model](#implicit-solvation-model)
     - [imp\_sol](#imp_sol)
     - [eb\_k](#eb_k)
     - [tau](#tau)
     - [sigma\_k](#sigma_k)
     - [nc\_k](#nc_k)
-  - [Quasiatomic Orbital (QO) analysis](#quasiatomic-orbital-qo-analysis)
+  - [Quasiatomic Orbital Analysis](#quasiatomic-orbital-qo-analysis)
     - [qo\_switch](#qo_switch)
     - [qo\_basis](#qo_basis)
     - [qo\_strategy](#qo_strategy)
@@ -457,7 +457,7 @@
     - [pexsi\_mu\_guard](#pexsi_mu_guard)
     - [pexsi\_elec\_thr](#pexsi_elec_thr)
     - [pexsi\_zero\_thr](#pexsi_zero_thr)
-  - [Linear Response TDDFT](#linear-response-tddft)
+  - [Linear-Response TDDFT](#linear-response-tddft)
     - [xc\_kernel](#xc_kernel)
     - [lr\_init\_xc\_kernel](#lr_init_xc_kernel)
     - [lr\_solver](#lr_solver)

source/module_psi/psi_initializer_file.cpp

@@ -5,6 +5,7 @@
 #include "module_io/read_wfc_pw.h"
 #include "module_io/filename.h"
 #include "module_parameter/parameter.h"
+
 template <typename T>
 void psi_initializer_file<T>::initialize(const Structure_Factor* sf,
                                          const ModulePW::PW_Basis_K* pw_wfc,
@@ -27,10 +28,7 @@ void psi_initializer_file<T>::init_psig(T* psig, const int& ik)
     const int nbasis = this->pw_wfc_->npwk_max * npol;
     const int nkstot = this->p_kv->get_nkstot();
     ModuleBase::ComplexMatrix wfcatom(this->nbands_start_, nbasis);
-    std::stringstream filename;
     int ik_tot = this->p_kv->ik2iktot[ik];
-    filename << PARAM.globalv.global_readin_dir << "WAVEFUNC" << ik_tot + 1 << ".dat";
-
 
     // mohan update, this is for plane wave, 2025-05-17
 	const int out_type = 2;

source/module_psi/test/CMakeLists.txt

@@ -20,7 +20,8 @@ AddTest(
         ../../module_io/write_pao.cpp
         ../../module_io/read_wfc_pw.cpp
         ../../module_io/binstream.cpp
+        ../../module_io/filename.cpp
 )
 endif()
 
-install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})