Merge branch 'develop' into io_cube

deepmodeling · Sep 20, 2024 · 4a4dc26 · 4a4dc26
2 parents b8974ec + 80b2c75
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diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -39,7 +39,7 @@ jobs:
             --from-ref ${{ github.event.pull_request.base.sha }}
               --to-ref ${{ github.event.pull_request.head.sha }}
         continue-on-error: true
-      - uses: pre-commit-ci/[email protected].2
+      - uses: pre-commit-ci/[email protected].3
 
       - name: Build
         run: |

diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -245,6 +245,7 @@
     - [exx\_real\_number](#exx_real_number)
     - [exx\_symmetry\_realspace](#exx_symmetry_realspace)
     - [rpa\_ccp\_rmesh\_times](#rpa_ccp_rmesh_times)
+    - [out\_ri\_cv](#out_ri_cv)
   - [Molecular dynamics](#molecular-dynamics)
     - [md\_type](#md_type)
     - [md\_nstep](#md_nstep)
@@ -424,6 +425,8 @@
     - [abs\_wavelen\_range](#abs_wavelen_range)
     - [out\_wfc\_lr](#out_wfc_lr)
     - [abs\_broadening](#abs_broadening)
+    - [ri\_hartree\_benchmark](#ri_hartree_benchmark)
+    - [aims_nbasis](#aims_nbasis)
 
 [back to top](#full-list-of-input-keywords)
 ## System variables
@@ -2436,6 +2439,12 @@ These variables are relevant when using hybrid functionals.
   - True: rotate both D(k) and Hexx(R) to accelerate both diagonalization and EXX calculation
 - **Default**: True
 
+### out_ri_cv
+
+- **Type**: Boolean
+- **Description**: Whether to output the coefficient tensor C(R) and ABFs-representation Coulomb matrix V(R) for each atom pair and cell in real space.
+- **Default**: false
+
 [back to top](#full-list-of-input-keywords)
 
 ## Molecular dynamics
@@ -3946,4 +3955,21 @@ The output files are `OUT.${suffix}/Excitation_Energy.dat` and `OUT.${suffix}/Ex
 - **Description**: The broadening factor $\eta$ for the absorption spectrum calculation.
 - **Default**: 0.01
 
+### ri_hartree_benchmark
+- **Type**: String
+- **Description**: Whether to use the localized resolution-of-identity (LRI) approximation for the **Hartree** term of kernel in the $A$ matrix of LR-TDDFT for benchmark (with FHI-aims or another ABACUS calculation). Now it only supports molecular systems running with a single processor, and a large enough supercell should be used to make LRI C, V tensors contain only the R=(0 0 0) cell. 
+  - `aims`: The `OUT.${suffix}`directory should contain the FHI-aims output files: RI-LVL tensors`Cs_data_0.txt` and `coulomb_mat_0.txt`, and KS eigenstates from FHI-aims: `band_out`and `KS_eigenvectors.out`. The Casida equation will be constructed under FHI-aims' KS eigenpairs.
+    - LRI tensor files (`Cs_data_0.txt` and `coulomb_mat_0.txt`)and Kohn-Sham eigenvalues (`bands_out`): run FHI-aims with periodic boundary conditions and with `total_energy_method rpa` and `output librpa`.
+    - Kohn-Sham eigenstates under aims NAOs (`KS_eigenvectors.out`): run FHI-aims with `output eigenvectors`.
+    - If the number of atomic orbitals of any atom type in FHI-aims is different from that in ABACUS, the `aims_nbasis` should be set.
+  - `abacus`: The `OUT.${suffix}`directory should contain the RI-LVL tensors `Cs` and `Vs` (written by setting `out_ri_cv` to 1). The Casida equation will be constructed under ABACUS' KS eigenpairs, with the only difference that the Hartree term is constructed with RI approximation.
+  - `none`: Construct the Hartree term by Poisson equation and grid integration as usual.
+- **Default**: none
+
+### aims_nbasis
+- **Type**: A number(ntype) of Integers
+- **Availability**: `ri_hartree_benchmark` = `aims`
+- **Description**: Atomic basis set size for each atom type (with the same order as in `STRU`) in FHI-aims.
+- **Default**: {} (empty list, where ABACUS use its own basis set size)
+
 [back to top](#full-list-of-input-keywords)
diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT
@@ -0,0 +1,39 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                 aims-benchmark-tdhf
+pseudo_dir              /home/fortneu49/LR-TDDFT/abacus-develop/tests/PP_ORB
+orbital_dir                 /home/fortneu49/LR-TDDFT/abacus-develop/tests/PP_ORB
+calculation             scf
+nbands                4
+symmetry               	0
+
+#Parameters (2.Iteration)
+ecutwfc                 50
+scf_thr                     1e-6
+scf_nmax                   100
+
+#Parameters (3.Basis)
+basis_type              lcao 
+gamma_only              1
+nspin 2
+
+#Parameters (4.Smearing)
+smearing_method                gaussian
+smearing_sigma                   0.02
+
+#Parameters (5.Mixing)
+mixing_type             pulay
+mixing_beta             0.4
+mixing_gg0 0.0
+
+
+exx_real_number 1
+lr_nstates 3
+nvirt 3
+xc_kernel hf
+lr_solver lapack
+
+esolver_type lr
+ri_hartree_benchmark aims
+aims_nbasis 5
+read_file_dir aims-files
diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/KPT b/examples/lr-tddft/H2-RI-J-aims-benchmark/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/STRU b/examples/lr-tddft/H2-RI-J-aims-benchmark/STRU
@@ -0,0 +1,22 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+H_gga_8au_60Ry_2s1p.orb
+
+LATTICE_CONSTANT
+1.889725989
+
+LATTICE_VECTORS
+30 0 0
+0 30 0
+0 0  30
+
+ATOMIC_POSITIONS
+Cartesian
+
+H
+0
+2 
+0 0 10.37 0 0 0
+0 0 9.63 0 0 0
diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/Cs_data_0.txt b/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/Cs_data_0.txt
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diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/KS_eigenvectors.out b/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/KS_eigenvectors.out
@@ -0,0 +1,11 @@
+                                     1           2           3           4
+    1     1 atomic    1 s   0      -0.523569621     -2.197503980     -0.062143244      0.000000000
+    2     1 hydro     2 s   0      -0.110309474      0.611206163      0.545808873     -0.000000000
+    3     1 hydro     2 p  -1       0.000000000     -0.000000000      0.000000000     -0.560724947
+    4     1 hydro     2 p   0       0.030169911      0.106470988     -0.079177632     -0.000000000
+    5     1 hydro     2 p   1      -0.000000000      0.000000000      0.000000000     -0.006309400
+    6     2 atomic    1 s   0      -0.523569621      2.197503980     -0.062143244     -0.000000000
+    7     2 hydro     2 s   0      -0.110309474     -0.611206163      0.545808873      0.000000000
+    8     2 hydro     2 p  -1      -0.000000000     -0.000000000      0.000000000     -0.560724947
+    9     2 hydro     2 p   0      -0.030169911      0.106470988      0.079177632     -0.000000000
+   10     2 hydro     2 p   1       0.000000000     -0.000000000      0.000000000     -0.006309400
diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/band_out b/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/band_out
@@ -0,0 +1,10 @@
+           1
+           1
+          4
+          4
+ -3.017559622833094E-002
+           1           1
+      1       2.00000          -0.596181          -16.22290
+      2       0.00000           0.207317            5.64139
+      3       0.00000           0.511918           13.93000
+      4       0.00000           0.969372           26.37794