Update out_chg 2 and out_pot 3, and elf

docs/advanced/output_files/output-specification.md

@@ -49,11 +49,18 @@ All output file naming conventions can be found in the online documentation (wit
 | `s12` | Non-collinear spin calculation |
 | `k#` | k-point index (e.g., `k1`, `k2`) |
 | `g#` | Ionic step index for relax/md (e.g., `g1`, `g2`) |
+| `ini` | Initial state (before electronic iteration), used before or after `g#` |
 
 **Important:**
 - All index numbers start from 1 (not 0)
 - For Gamma-only algorithm in LCAO, no `k` index is included
 - Overlap matrix `s` does not distinguish spin, so only one matrix is output
+- For initial charge density output (`out_chg = 2`):
+  - `out_freq_ion = 0`: `chg_ini.cube` (nspin=1) or `chgs{#}_ini.cube` (nspin=2/4) - output at every step (overwrite same file)
+  - `out_freq_ion > 0`: `chgg{#}_ini.cube` (nspin=1) or `chgs{#}g{#}_ini.cube` (nspin=2/4) - output every out_freq_ion steps
+- For initial potential output (`out_pot = 3`):
+  - `out_freq_ion = 0`: `pot_ini.cube` (nspin=1) or `pots{#}_ini.cube` (nspin=2/4) - output at every step (overwrite same file)
+  - `out_freq_ion > 0`: `potg{#}_ini.cube` (nspin=1) or `pots{#}g{#}_ini.cube` (nspin=2/4) - output every out_freq_ion steps
 
 ### 2.2 Examples
 
@@ -62,7 +69,22 @@ All output file naming conventions can be found in the online documentation (wit
 | `chgs1.cube` | Charge density, spin 1 |
 | `chgs2.cube` | Charge density, spin 2 |
 | `chgs3.cube` | Charge density, spin 3 (non-collinear with SOC) |
+| `chg_ini.cube` | Initial charge density (out_freq_ion=0, nspin=1) |
+| `chgs1_ini.cube` | Initial charge density (out_freq_ion=0, spin 1, nspin=2/4) |
+| `chgg1_ini.cube` | Initial charge density, geometry step 1 (nspin=1) |
+| `chgs1g1_ini.cube` | Initial charge density, spin 1, geometry step 1 (nspin=2/4) |
+| `pot_ini.cube` | Initial potential (out_freq_ion=0, nspin=1) |
+| `pots1_ini.cube` | Initial potential (out_freq_ion=0, spin 1, nspin=2/4) |
+| `potg1_ini.cube` | Initial potential, geometry step 1 (nspin=1) |
+| `pots1g1_ini.cube` | Initial potential, spin 1, geometry step 1 (nspin=2/4) |
 | `pots1.cube` | Local potential, spin 1 |
+| `elftot.cube` | ELF, total (nspin=1/4) |
+| `elfs1.cube` | ELF, spin 1 (nspin=2) |
+| `elfs2.cube` | ELF, spin 2 (nspin=2) |
+| `elftot.cube` | ELF, total (nspin=2) |
+| `elftotg1.cube` | ELF, total, geometry step 1 (nspin=1/4) |
+| `elfs1g1.cube` | ELF, spin 1, geometry step 1 (nspin=2) |
+| `elftotg1.cube` | ELF, total, geometry step 1 (nspin=2) |
 | `eig_occ.txt` | Eigenvalues and occupations |
 | `doss1g1_nao.txt` | DOS, spin 1, geometry step 1, NAO basis |
 | `wf_pw.dat` | Wavefunction, plane wave basis |
@@ -79,8 +101,25 @@ All output file naming conventions can be found in the online documentation (wit
 | `band.txt` | Band structure |
 | `chgs1.cube`, `chgs2.cube` | Charge density (spin 1, spin 2) |
 | `chg.cube` | Total charge density |
+| Initial charge density (out_chg=2) | |
+| `chg_ini.cube` | Initial charge density (out_freq_ion=0, nspin=1) |
+| `chgs{#}_ini.cube` | Initial charge density (out_freq_ion=0, spin {#}, nspin=2/4) |
+| `chgg{#}_ini.cube` | Initial charge density (out_freq_ion>0, geometry step {#}, nspin=1) |
+| `chgs{#}g{#}_ini.cube` | Initial charge density (out_freq_ion>0, spin {#}, geometry step {#}, nspin=2/4) |
+| Initial potential (out_pot=3) | |
+| `pot_ini.cube` | Initial potential (out_freq_ion=0, nspin=1) |
+| `pots{#}_ini.cube` | Initial potential (out_freq_ion=0, spin {#}, nspin=2/4) |
+| `potg{#}_ini.cube` | Initial potential (out_freq_ion>0, geometry step {#}, nspin=1) |
+| `pots{#}g{#}_ini.cube` | Initial potential (out_freq_ion>0, spin {#}, geometry step {#}, nspin=2/4) |
 | `taus1.cube`, `taus2.cube` | Kinetic energy density (tau) |
 | `pots1.cube`, `pots2.cube` | Local potential |
+| ELF (out_elf) | |
+| `elftot.cube` | ELF, total (nspin=1/4) |
+| `elfs1.cube`, `elfs2.cube` | ELF, spin 1/2 (nspin=2) |
+| `elftot.cube` | ELF, total (nspin=2) |
+| `elftotg{#}.cube` | ELF, total, geometry step {#} (nspin=1/4) |
+| `elfs{#}g{#}.cube` | ELF, spin {#}, geometry step {#} (nspin=2) |
+| `elftotg{#}.cube` | ELF, total, geometry step {#} (nspin=2) |
 
 ## 3. File Format Standards
 

examples/18_md/01_lcao_gamma_Si8/INPUT_1 → examples/18_md/02_LCAO_NVT_Si8/INPUT

@@ -3,6 +3,7 @@ INPUT_PARAMETERS
 suffix                 Si_nhc_nvt
 calculation            md
 nbands                 20
+nspin                  2
 symmetry               0
 pseudo_dir             ../../../tests/PP_ORB
 orbital_dir            ../../../tests/PP_ORB
@@ -15,7 +16,7 @@ scf_nmax               100
 #Parameters (3.Basis)
 basis_type             lcao
 ks_solver              genelpa
-gamma_only             1
+gamma_only             0 
 
 #Parameters (4.Smearing)
 smearing_method        gaussian
@@ -28,8 +29,15 @@ chg_extrap             second-order
 
 #Parameters (6.MD)
 md_type                nvt
-md_nstep               10
+md_nstep               5
 md_dt                  1
 md_tfirst              300
 md_tfreq               1
-md_tchain              1
+md_tchain              1
+
+# output initial charge density
+out_chg                2  4
+out_pot                3  4
+out_elf                1  4
+out_dipole             1
+out_freq_ion           2

examples/18_md/02_LCAO_NVT_Si8/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0

examples/18_md/02_LCAO_NVT_Si8/STRU

@@ -0,0 +1,28 @@
+ATOMIC_SPECIES
+Si  28.085  Si_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+Si_gga_8au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1.8897270    # 1 Angstrom = 1.8897270 bohr
+
+LATTICE_VECTORS
+5.43090      0.00000      0.00000
+0.00000      5.43090      0.00000
+0.00000      0.00000      5.43090
+
+ATOMIC_POSITIONS
+Direct 
+
+Si
+0.0
+8
+0.000	0.000	0.000	1	1	1
+0.000	0.500	0.500	1	1	1
+0.500	0.000	0.500	1	1	1
+0.500	0.500	0.000	1	1	1
+0.250	0.250	0.250	1	1	1
+0.250	0.750	0.750	1	1	1
+0.750	0.250	0.750	1	1	1
+0.750	0.750	0.250	1	1	1

examples/22_rt-tddft/02_H2_velocity_gauge/INPUT

@@ -20,7 +20,7 @@ smearing_method      gauss
 
 #Parameters (5.MD Parameters)
 md_type              nve
-md_nstep             1000
+md_nstep             5
 md_dt                0.005
 md_tfirst            0
 
@@ -46,6 +46,9 @@ out_chg              1
 out_efield           1
 out_dipole           1
 
+out_elf              1
+out_freq_ion         0
+
 
 ### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
 ###     So it is strongly recommended to test whether your result (such as converged SCF energies) is

source/source_esolver/esolver_fp.cpp

@@ -176,8 +176,10 @@ void ESolver_FP::before_scf(UnitCell& ucell, const int istep)
     elecstate::cal_ux(ucell);
 
     //! output the initial charge density and potential
-    ModuleIO::write_chg_init(ucell, this->Pgrid, this->chr, this->pelec->eferm, istep, PARAM.inp);
-//    ModuleIO::write_pot_init(ucell, this->Pgrid, this->pelec, istep, PARAM.inp); 
+    ModuleIO::write_chg_init(ucell, this->Pgrid, this->chr, this->pelec->eferm, istep,
+                             PARAM.globalv.global_out_dir, PARAM.inp);
+    ModuleIO::write_pot_init(ucell, this->Pgrid, this->pelec, istep,
+                             PARAM.globalv.global_out_dir, PARAM.inp); 
 
     return;
 }