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add some tests for rdmft
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‎abaInstall_HZWpara.sh‎

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rm -rf build
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#cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
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cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DMPI_CXX_COMPILER=mpiicpc -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLibxc_DIR=/public1/home/t6s000394/jghan/software/libxc/ -DLIBRI_DIR=/public1/home/t6s000394/jghan/software/LibRI -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include -DDEBUG_INFO=ON
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cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DMPI_CXX_COMPILER=mpiicpc -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLibxc_DIR=/public1/home/t6s000394/jghan/software/libxc/ -DLIBRI_DIR=/public1/home/t6s000394/jghan/software/LibRI -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
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#cmake --build build -j 52 2>job.err
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cmake --build build -j 92

‎tests/integrate/1002_NO_H2_dzp_rdmft/INPUT‎

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INPUT_PARAMETERS
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suffix autotest
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ntype 1
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calculation scf
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basis_type lcao
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ecutwfc 50
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scf_thr 1e-5
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scf_nmax 100
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gamma_only 0
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#symmetry -1
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smearing_method gaussian
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smearing_sigma 0.02
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rdmft 1
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mixing_gg0 0
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‎tests/integrate/1002_NO_H2_dzp_rdmft/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/integrate/1002_NO_H2_dzp_rdmft/STRU‎

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ATOMIC_SPECIES
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H 1.0080 ../../PP_ORB/H_ONCV_PBE-1.0.upf #Pseudopotentials are downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/upf/
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NUMERICAL_ORBITAL
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../../PP_ORB/H_gga_6au_60Ry_2s1p.orb
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LATTICE_CONSTANT
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50.0 #37.79532, 22.6767
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LATTICE_VECTORS
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1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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#0.5 0.5 0.0
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#0.5 0.0 0.5
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#0.0 0.5 0.5
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ATOMIC_POSITIONS
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Direct
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H
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0
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2
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0.5 0.5 0.49125 0 0 0 # 0.0175
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0.5 0.5 0.50875 0 0 0

‎tests/integrate/1002_NO_H2_dzp_rdmft/jd‎

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Test the various energies obtained when using rdmft to calculate solid Hydrogen molecule, KPT is 221

‎tests/integrate/1002_NO_H2_dzp_rdmft/result.ref‎

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etotref -28.5395240253742024
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etotperatomref -14.2697620127
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The following energy units are in Rydberg:
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E_TV_RDMFT_ref -5.4271627239
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E_hartree_RDMFT_ref 2.8695964678
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Exc_cwp22_RDMFT_ref
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E_Ewald_ref 2.0587561464
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E_entropy_ref -0.0000000000
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E_descf_ref 0.0000000000
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Etotal_RDMFT_ref -2.0976156041
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Exc_ksdft_ref -1.5988054944
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E_exx_ksdft_ref 0.0000000000
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totaltimeref 87.32

‎tests/integrate/1003_NO_Hsoilds_dzp_rdmft/INPUT‎

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INPUT_PARAMETERS
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suffix autotest
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ntype 1
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calculation scf
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basis_type lcao
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ecutwfc 60
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scf_thr 1e-6
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scf_nmax 100
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gamma_only 0
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symmetry -1
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smearing_method gaussian
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smearing_sigma 0.02
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rdmft 1
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mixing_gg0 0
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dft_functional cwp22
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rdmft_power_alpha 0.3
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#dm_choice ls #tr #ls
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#dm_maxiter 500
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#dm_ls_method cg #sd, cg
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#dm_ls_condition swolfe #armijo, swolfe
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#dm_ls_cg_algo fr # pr #hz #dy #fr
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#dm_ls_gtol 1e-6
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#dm_ls_ftol 1e-8
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‎tests/integrate/1003_NO_Hsoilds_dzp_rdmft/KPT‎

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K_POINTS
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0
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Gamma
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3 3 3 0 0 0

‎tests/integrate/1003_NO_Hsoilds_dzp_rdmft/STRU‎

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ATOMIC_SPECIES
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H 1.0080 ../../PP_ORB/H_ONCV_PBE-1.0.upf #Pseudopotentials are downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/upf/
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NUMERICAL_ORBITAL
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../../PP_ORB/H_gga_6au_60Ry_2s1p.orb
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LATTICE_CONSTANT
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8.0 #37.79532, 22.6767
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LATTICE_VECTORS
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0.5 0.5 0.0
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0.5 0.0 0.5
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0.0 0.5 0.5
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ATOMIC_POSITIONS
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Direct
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H
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0
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1
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0.5 0.5 0.5 0 0 0

‎tests/integrate/1003_NO_Hsoilds_dzp_rdmft/jd‎

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Test the various energies obtained when using rdmft to calculate solid Hydrogen, KPT is 333

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