add the float BPCG

A-006 · A-006 · commit 503bf583136f · 2025-04-08T19:34:11.000+08:00
diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt
@@ -2,6 +2,7 @@ remove_definitions(-D__DEEPKS)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__EXX)
+remove_definitions(-DUSE_PAW)
 
 AddTest(
   TARGET pwdft_soc
diff --git a/tests/integrate/102_PW_BPCG_float/INPUT b/tests/integrate/102_PW_BPCG_float/INPUT
@@ -0,0 +1,34 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix              autotest
+pseudo_dir          ../../PP_ORB
+pw_seed             1
+
+gamma_only          0
+calculation         scf
+symmetry            1
+out_level           ie
+smearing_method     gaussian
+smearing_sigma      0.02
+
+#Parameters (3.PW)
+ecutwfc             40
+scf_thr             1e-7
+scf_nmax            20
+
+#Parameters (LCAO)
+basis_type          pw
+ks_solver           bpcg
+device              cpu
+chg_extrap          second-order
+out_dm              0
+pw_diag_thr         0.00001
+
+cal_force           1
+#test_force         1
+cal_stress          1
+#test_stress        1
+
+mixing_type         broyden
+mixing_beta         0.4
+mixing_gg0          1.5
diff --git a/tests/integrate/102_PW_BPCG_float/KPT b/tests/integrate/102_PW_BPCG_float/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2  0 0 0
diff --git a/tests/integrate/102_PW_BPCG_float/README b/tests/integrate/102_PW_BPCG_float/README
@@ -0,0 +1,10 @@
+This test for:
+*GaAs-deformation
+*PW
+*kpoints 2*2*2
+*sg15 pseudopotential
+*smearing_method gauss
+*ks_solver bpcg
+*mixing_type broyden-kerker
+*mixing_beta 0.4
+*precison    float
diff --git a/tests/integrate/102_PW_BPCG_float/STRU b/tests/integrate/102_PW_BPCG_float/STRU
@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+As 1   As_dojo.upf upf201
+Ga 1   Ga_dojo.upf upf201
+
+LATTICE_CONSTANT
+1  // add lattice constant, 10.58 ang
+
+LATTICE_VECTORS
+5.33 5.33  0.0
+0.0  5.33 5.33
+5.33  0.0  5.33
+ATOMIC_POSITIONS
+Direct //Cartesian or Direct coordinate.
+
+As
+0
+1
+0.300000          0.3300000          0.27000000     0 0 0
+
+Ga              //Element Label
+0
+1              //number of atom
+0.00000          0.00000          0.000000     0 0 0
diff --git a/tests/integrate/102_PW_BPCG_float/result.ref b/tests/integrate/102_PW_BPCG_float/result.ref
@@ -0,0 +1,8 @@
+etotref -4869.7470520063843651
+etotperatomref -2434.8735260032
+totalforceref 5.194830
+totalstressref 37241.448435
+pointgroupref C_1
+spacegroupref C_1
+nksibzref 8
+totaltimeref 5.53
diff --git a/tests/integrate/102_PW_CG/README b/tests/integrate/102_PW_CG/README
@@ -3,6 +3,6 @@ This test for:
 *just gamma point
 *old upf pseudopotential
 *smearing_method default
-*ks_solver dav
-
+*ks_solver cg
+*precison    float
 !!!!!!!WRONG!!!!!!!
diff --git a/tests/integrate/102_PW_CG_float/README b/tests/integrate/102_PW_CG_float/README
@@ -3,6 +3,6 @@ This test for:
 *just gamma point
 *old upf pseudopotential
 *smearing_method default
-*ks_solver dav
-
+*ks_solver cg
+*precison    float
 !!!!!!!WRONG!!!!!!!
diff --git a/tests/integrate/102_PW_DA_davidson_float/README b/tests/integrate/102_PW_DA_davidson_float/README
@@ -4,5 +4,5 @@ This test for:
 *old upf pseudopotential
 *smearing_method default
 *ks_solver dav
-
+*precison    float
 !!!!!!!WRONG!!!!!!!
diff --git a/tests/integrate/102_PW_DS_davsubspace_float/README b/tests/integrate/102_PW_DS_davsubspace_float/README
@@ -3,6 +3,6 @@ This test for:
 *just gamma point
 *old upf pseudopotential
 *smearing_method default
-*ks_solver dav
-
+*ks_solver dav_subspace
+*precison    float
 !!!!!!!WRONG!!!!!!!
diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt
@@ -23,6 +23,7 @@
 101_PW_Coulomb
 101_PW_GTH_CF_CS_Si
 102_PW_BPCG
+102_PW_BPCG_float
 102_PW_BPCG_BP
 102_PW_CG
 102_PW_CG_float

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 2 2  0 0 0