Merge branch 'develop' into fix_psi

.github/workflows/dynamic.yml

@@ -21,7 +21,8 @@ jobs:
           cmake --install build
       - name: Testing
         run: |
-          cmake --build build --target test ARGS="-V --timeout 21600"
+          cd tests/integrate
+          bash Autotest.sh -n 2 -s true
       - name: Publish Report to Dashboard
         uses: crazy-max/ghaction-github-pages@v4
         if: ${{ ! cancelled() }}

CMakeLists.txt

@@ -612,6 +612,7 @@ if(ENABLE_LCAO)
       gint
       dftu
       hcontainer
+      deltaspin
       numerical_atomic_orbitals
   )
   if (USE_ELPA)

docs/advanced/input_files/input-main.md

@@ -351,6 +351,15 @@
     - [tau](#tau)
     - [sigma\_k](#sigma_k)
     - [nc\_k](#nc_k)
+  - [Deltaspin](#deltaspin)
+    - [sc\_mag\_switch](#sc_mag_switch)
+    - [decay\_grad\_switch](#decay_grad_switch)
+    - [sc\_thr](#sc_thr)
+    - [nsc](#nsc)
+    - [nsc\_min](#nsc_min)
+    - [alpha\_trial](#alpha_trial)
+    - [sccut](#sccut)
+    - [sc\_file](#sc_file)
 
 [back to top](#full-list-of-input-keywords)
 
@@ -3210,4 +3219,88 @@ These variables are used to control the usage of implicit solvation model. This
 - **Default**: 0.00037
 - **Unit**: $Bohr^{-3}$
 
+## Deltaspin
+
+These variables are used to control the usage of deltaspin functionality.
+
+### sc_mag_switch
+
+- **Type**: boolean
+- **Description**: the switch of deltaspin functionality
+  - 0: no deltaspin
+  - 1: use the deltaspin method to constrain atomic magnetic moments
+- **Default**: 0
+
+### decay_grad_switch
+
+- **Type**: boolean
+- **Description**: the switch of decay gradient method
+  - 0: no decay gradient method
+  - 1: use the decay gradient method and set ScDecayGrad in the file specified by `sc_file`. ScDecayGrad is an element dependent parameter, which is used to control the decay rate of the gradient of the magnetic moment.
+- **Default**: 0
+
+### sc_thr
+
+- **Type**: Real
+- **Description**: the threshold of the spin constraint atomic magnetic moment
+- **Default**: 1e-6
+- **Unit**: Bohr Mag (\muB)
+
+### nsc
+
+- **Type**: Integer
+- **Description**: the maximum number of steps in the inner lambda loop
+- **Default**: 100
+
+### nsc_min
+
+- **Type**: Integer
+- **Description**: the minimum number of steps in the inner lambda loop
+- **Default**: 2
+
+### alpha_trial
+
+- **Type**: Real
+- **Description**: initial trial step size for lambda in eV/uB^2
+- **Default**: 0.01
+- **Unit**: eV/uB^2
+
+### sccut
+
+- **Type**: Real
+- **Description**: restriction of step size in eV/uB
+- **Default**: 3
+- **Unit**: eV/uB
+
+### sc_file
+
+- **Type**: String
+- **Description**: the file in json format to specify atomic constraining parameters. An example of the sc_file json file is shown below:
+```json
+[
+    {
+        "element": "Fe",
+        "itype": 0,
+        "ScDecayGrad": 0.9,
+        "ScAtomData": [
+            {
+                "index": 0,
+                "lambda": [0, 0, 0],
+                "target_mag": [2.0, 0.0, 0.0],
+                "constrain": [1,1,1]
+            },
+            {
+                "index": 1,
+                "lambda": [0, 0, 0],
+                "target_mag_val": 2.0,
+                "target_mag_angle1": 80.0,
+                "target_mag_angle2": 0.0,
+                "constrain": [1,1,1]
+            }
+        ]
+    }
+]
+```
+- **Default**: none
+
 [back to top](#full-list-of-input-keywords)

docs/advanced/scf/spin.md

@@ -47,6 +47,54 @@ The SOC effect is considered but the magnetic moment is limited to the Z directi
  - noncolin=1 lspinorb=1 : 
 The SOC effect and non-collinear magnetic moment are both calculated.
 
+### Constraint Spin functionality for noncollinear spin polarized calculations
+
+The `DeltaSpin` function as proposed by Zefeng Cai and Ben Xu, et al. [arXiv:2208.04551v6](https://arxiv.org/abs/2208.04551) has been implemented in ABACUS in the LCAO basis. In order to use this function, the following parameters are needed to be set in the input file:
+```
+#deltaspin
+sc_mag_switch                   1
+decay_grad_switch               1
+sc_thr                          1e-7
+nsc                             150
+nsc_min                         2
+sc_file                         sc.json
+alpha_trial                     0.01
+sccut                           3
+```
+
+
+`sc_mag_switch` is the switch of deltaspin functionality; `decay_grad_switch` is the switch of decay gradient method; `sc_thr` is the threshold of the spin constraint atomic magnetic moment in unit of Bohr Mag (\muB); `nsc` is the number of self-consistent iterations; `nsc_min` is the minimum number of self-consistent iterations; `sc_file` is the file name of the spin constraint parameters; `alpha_trial` is the initial trial step size for lambda in eV/uB^2; `sccut` restriction of step size in eV/uB.
+
+An example of the sc_file json file is shown below:
+```json
+[
+    {
+        "element": "Fe",
+        "itype": 0,
+        "ScDecayGrad": 0.9,
+        "ScAtomData": [
+            {
+                "index": 0,
+                "lambda": [0, 0, 0],
+                "target_mag": [2.0, 0.0, 0.0],
+                "constrain": [1,1,1]
+            },
+            {
+                "index": 1,
+                "lambda": [0, 0, 0],
+                "target_mag_val": 2.0,
+                "target_mag_angle1": 80.0,
+                "target_mag_angle2": 0.0,
+                "constrain": [1,1,1]
+            }
+        ]
+    }
+]
+```
+
+The sc_file json file is a list of elemental data in total. For each element, the user should specify its name, the `itype` parameter should be in accord with `STRU` file and start from 0. `ScDecayGrad` is a parameter for each element in unit of  (uB^2/eV), this parameter needs to be determined for different element, for example, 0.9 uB^2/eV is an appropriate value for BCC-Fe according to Zefeng Cai's tests. `ScAtomData` specifies spin constraining parameters for each atom, the `index` starts from 0 and corresponds atomic order in the `STRU` file. `lambda` is a 3d vector for each atom, and it is recommended to set to [0.0, 0.0, 0.0] for all atoms. Users have two optional choices to set the target magnetic moments for each atom, i.e., by a 3d vector or by angles. If the `target_mag` is set, the `target_mag_val` and `target_mag_angle1` and `target_mag_angle2` will be ignored. The `target_mag` is a 3d vector in unit of Bohr Mag (\muB), and the `target_mag_val` is a scalar value in unit of Bohr Mag (\muB), `target_mag_angle1` and `target_mag_angle2` are two angles in unit of degree. The `constrain` is a 3d vector, if the corresponding element is set to 1, the corresponding component of the magnetic moment will be constrained, otherwise, it will be free. Note that the initial atomic magnetic moments are still set in the `STRU` file. Simple examples are provided in the `abacus-develop/examples/noncollinear` directory. One should set `noncolliear` to 1 to run the DeltaSpin function, `lspinorb=1` is not mandatory, but it is recommended to set to 1 to get more accurate results.
+
+
 ## For the continuation job
 - Continuation job for "nspin 1" need file "SPIN1_CHG.cube" which is generated by setting "out_chg=1" in task before. By setting "init_chg file" in new job's INPUT file, charge density will start from file but not atomic. 
 - Continuation job for "nspin 2" need files "SPIN1_CHG.cube" and "SPIN2_CHG.cube" which are generated by "out_chg 1" with "nspin 2", and refer to spin-up and spin-down charge densities respectively. It should be note that reading "SPIN1_CHG.cube" only for the continuation target magnetic moment job is not supported now.

examples/noncollinear/BCC_Fe_NC_deltaspin/INPUT

@@ -0,0 +1,30 @@
+INPUT_PARAMETERS
+pseudo_dir                      ../../../tests/PP_ORB
+orbital_dir                     ../../../tests/PP_ORB
+suffix                          ABACUS
+calculation                     scf
+ecutwfc                         100
+scf_thr                         1.0e-5
+scf_nmax                        200
+out_chg                         0
+smearing_method                 gaussian
+smearing_sigma                  0.07
+mixing_type                     pulay
+mixing_ndim                     10
+mixing_beta                     0.1
+ks_solver                       genelpa
+basis_type                      lcao
+symmetry                        0
+noncolin                        true
+nspin                           4
+lspinorb                        true
+out_mul                         true
+#deltaspin
+sc_mag_switch                   1
+decay_grad_switch               1
+sc_thr                          1e-7
+nsc                             150
+nsc_min                         2
+sc_file                         sc.json
+alpha_trial                     0.01
+sccut                           3

examples/noncollinear/BCC_Fe_NC_deltaspin/KPT

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

examples/noncollinear/BCC_Fe_NC_deltaspin/STRU

@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Fe 55.845 Fe.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_10au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+1.889725989
+
+LATTICE_VECTORS
+    2.8328152400000000    0.0000000000000000    0.0000000000000000
+    0.0000000000000000    2.8328152400000000    0.0000000000000000
+    0.0000000000000000    0.0000000000000000    2.8328152400000000
+ATOMIC_POSITIONS
+Direct
+
+Fe
+1.0
+2
+0.0 0.0 0.0   mag 5 angle1 0 angle2 0
+0.5 0.5 0.5   mag 5 angle1 0 angle2 0