Merge pull request #807 from dyzheng/pre_cg_dav_UT

dyzheng · web-flow · commit 7e080bf68e94 · 2022-03-28T13:47:24.000+08:00
fix bug of LCAO refactor merge, delete "newdm" parameter everywhere.
diff --git a/examples/H2O-deepks-lcao/INPUT b/examples/H2O-deepks-lcao/INPUT
@@ -28,6 +28,5 @@ force			1
 test_force			1
 deepks_out_labels          1
 deepks_descriptor_lmax			2
-newdm		1
 deepks_scf	1
 deepks_model	model.ptg
diff --git a/source/src_lcao/LOOP_elec.cpp b/source/src_lcao/LOOP_elec.cpp
@@ -163,7 +163,7 @@ void LOOP_elec::before_solver(const int& istep,
     //since it depends on ionic positions
     if (GlobalV::deepks_setorb)
     {
-        const Parallel_Orbitals* pv;
+        const Parallel_Orbitals* pv = this->UHM->LM->ParaV;
         //build and save <psi(0)|alpha(R)> at beginning
         GlobalC::ld.build_psialpha(GlobalV::FORCE,
 			GlobalC::ucell,
diff --git a/tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/INPUT b/tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/INPUT
@@ -26,7 +26,6 @@ mixing_beta		0.4
 #Parameters (6.File)
 deepks_out_labels          0 
 deepks_descriptor_lmax		2
-newdm			1
 deepks_scf		1
 deepks_model		model_lda_pbe_18.ptg
 force			1
diff --git a/tests/deepks/603_NO_deepks_CH4/INPUT b/tests/deepks/603_NO_deepks_CH4/INPUT
@@ -19,7 +19,6 @@ force 1
 
 deepks_out_labels	0
 deepks_descriptor_lmax		2
-newdm	1
 
 #Parameters (4.Smearing)
 smearing		gaussian
diff --git a/tests/deepks/603_NO_deepks_ethanol/INPUT b/tests/deepks/603_NO_deepks_ethanol/INPUT
@@ -27,7 +27,6 @@ mixing_beta		0.4
 #Parameters (6.File)
 deepks_out_labels          0 
 deepks_descriptor_lmax		2
-newdm                 1
 deepks_scf            1
 force                 1
 deepks_model            model.ptg
diff --git a/tests/integrate/104_PW_AF_magnetic/INPUT b/tests/integrate/104_PW_AF_magnetic/INPUT
@@ -25,4 +25,3 @@ mixing_ndim 10
 ks_solver     cg
 basis_type    pw
 symmetry      1
-#newdm   1
diff --git a/tests/integrate/104_PW_FM_magnetic/INPUT b/tests/integrate/104_PW_FM_magnetic/INPUT
@@ -25,4 +25,3 @@ mixing_ndim 10
 ks_solver     cg
 basis_type    pw
 symmetry      1
-#newdm   1
diff --git a/tests/integrate/104_PW_NC_magnetic/INPUT b/tests/integrate/104_PW_NC_magnetic/INPUT
@@ -25,4 +25,3 @@ mixing_ndim 10
 ks_solver     cg
 basis_type    pw
 symmetry      1
-#newdm   1
diff --git a/tests/integrate/127_PW_15_PK_AF/INPUT b/tests/integrate/127_PW_15_PK_AF/INPUT
@@ -29,4 +29,3 @@ ks_solver    cg
 basis_type   pw
 symmetry     0
 nspin        2
-#newdm       1
diff --git a/tests/integrate/204_NO_NC_magnetic/INPUT b/tests/integrate/204_NO_NC_magnetic/INPUT
@@ -25,4 +25,3 @@ mixing_ndim 10
 ks_solver     genelpa
 basis_type    lcao
 symmetry      1
-#newdm   1
diff --git a/tests/integrate/304_NO_GO_AF/INPUT b/tests/integrate/304_NO_GO_AF/INPUT
@@ -31,4 +31,3 @@ basis_type    lcao
 gamma_only    1
 symmetry      0
 nspin         2
-#newdm   1

Original file line number	Diff line number	Diff line change
`@@ -163,7 +163,7 @@ void LOOP_elec::before_solver(const int& istep,`
`163`	`163`	`//since it depends on ionic positions`
`164`	`164`	`if (GlobalV::deepks_setorb)`
`165`	`165`	`{`
`166`		`- const Parallel_Orbitals* pv;`
	`166`	`+ const Parallel_Orbitals* pv = this->UHM->LM->ParaV;`
`167`	`167`	`//build and save <psi(0)\|alpha(R)> at beginning`
`168`	`168`	`GlobalC::ld.build_psialpha(GlobalV::FORCE,`
`169`	`169`	`GlobalC::ucell,`