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remove psi_initializer in Doc
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docs/advanced/input_files/input-main.md

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@@ -11,7 +11,6 @@
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- [kpar](#kpar)
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- [bndpar](#bndpar)
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- [latname](#latname)
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- [psi\_initializer](#psi_initializer)
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- [init\_wfc](#init_wfc)
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- [init\_chg](#init_chg)
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- [init\_vel](#init_vel)
@@ -92,6 +91,7 @@
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- [scf\_os\_stop](#scf_os_stop)
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- [scf\_os\_thr](#scf_os_thr)
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- [scf\_os\_ndim](#scf_os_ndim)
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- [sc\_os\_ndim](#sc_os_ndim)
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- [chg\_extrap](#chg_extrap)
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- [lspinorb](#lspinorb)
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- [noncolin](#noncolin)
@@ -436,7 +436,7 @@
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- [abs\_broadening](#abs_broadening)
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- [ri\_hartree\_benchmark](#ri_hartree_benchmark)
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- [aims\_nbasis](#aims_nbasis)
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- [Reduced Density Matrix Functional Theory](#Reduced-Density-Matrix-Functional-Theory)
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- [Reduced Density Matrix Functional Theory](#reduced-density-matrix-functional-theory)
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- [rdmft](#rdmft)
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- [rdmft\_power\_alpha](#rdmft_power_alpha)
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@@ -549,17 +549,6 @@ These variables are used to control general system parameters.
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- triclinic: triclinic (14)
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- **Default**: none
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### psi_initializer
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- **Type**: Integer
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- **Description**: enable the experimental feature psi_initializer, to support use numerical atomic orbitals initialize wavefunction (`basis_type pw` case).
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NOTE: this feature is not well-implemented for `nspin 4` case (closed presently), and cannot use with `calculation nscf`/`esolver_type sdft` cases.
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Available options are:
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- 0: disable psi_initializer
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- 1: enable psi_initializer
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- **Default**: 0
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### init_wfc
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- **Type**: String
@@ -571,8 +560,6 @@ These variables are used to control general system parameters.
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- atomic+random: add small random numbers on atomic pseudo-wavefunctions
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- file: from binary files `WAVEFUNC*.dat`, which are output by setting [out_wfc_pw](#out_wfc_pw) to `2`.
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- random: random numbers
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with `psi_initializer 1`, two more options are supported:
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- nao: from numerical atomic orbitals. If they are not enough, other wave functions are initialized with random numbers.
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- nao+random: add small random numbers on numerical atomic orbitals
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- **Default**: atomic

source/module_parameter/input_parameter.h

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@@ -45,7 +45,6 @@ struct Input_para
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double erf_sigma = 0.1; ///< the width of the energy step for reciprocal vectors
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int fft_mode = 0; ///< fftw mode 0: estimate, 1: measure, 2: patient, 3: exhaustive
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std::string init_wfc = "atomic"; ///< "file","atomic","random"
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bool psi_initializer = true; ///< whether use psi_initializer to initialize wavefunctions
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int pw_seed = 0; ///< random seed for initializing wave functions
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std::string init_chg = "atomic"; ///< "file","atomic"
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bool dm_to_rho = false; ///< read density matrix from npz format and calculate charge density

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