new bfgs_trad method

Author: 19hello

SiH2-3et-relax/log

@@ -9,13 +9,13 @@
                               https://github.com/deepmodeling/abacus-develop         
                       Commit: unknown
 
- Fri Nov 15 07:24:01 2024
+ Fri Nov 15 08:05:02 2024
  MAKE THE DIR         : OUT.abacus/
  RUNNING WITH DEVICE  : CPU / 13th Gen Intel(R) Core(TM) i7-13700KF
  UNIFORM GRID DIM        : 256 * 256 * 256
  UNIFORM GRID DIM(BIG)   : 256 * 256 * 256
- DONE(2.0302     SEC) : SETUP UNITCELL
- DONE(2.10551    SEC) : INIT K-POINTS
+ DONE(2.46674    SEC) : SETUP UNITCELL
+ DONE(2.71952    SEC) : INIT K-POINTS
  ---------------------------------------------------------
  Ion relaxation calculations
  ---------------------------------------------------------
@@ -30,29 +30,15 @@
  ---------------------------------------------------------
  Initial plane wave basis and FFT box
  ---------------------------------------------------------
- DONE(2.98353    SEC) : INIT PLANEWAVE
- DONE(4.27888    SEC) : LOCAL POTENTIAL
- DONE(4.41184    SEC) : NON-LOCAL POTENTIAL
+ DONE(3.80033    SEC) : INIT PLANEWAVE
+ DONE(5.7434     SEC) : LOCAL POTENTIAL
+ DONE(5.97613    SEC) : NON-LOCAL POTENTIAL
  MEMORY FOR PSI (MB)  : 61.8411
- DONE(4.60712    SEC) : INIT BASIS
+ DONE(6.25469    SEC) : INIT BASIS
  -------------------------------------------
  STEP OF ION RELAXATION : 1
  -------------------------------------------
  START CHARGE      : atomic
- DONE(18.8758    SEC) : INIT SCF
+ DONE(26.3435    SEC) : INIT SCF
  ITER      TMAG       AMAG        ETOT/eV          EDIFF/eV         DRHO     TIME/s
- DA1      2.00e+00   2.03e+00  -1.36488047e+02   0.00000000e+00   3.9185e-01  55.42
- DA2      2.00e+00   2.03e+00  -1.35639323e+02   8.48724853e-01   2.9515e-01  32.58
- DA3      2.00e+00   2.03e+00  -1.35175018e+02   4.64304219e-01   1.2141e-01  28.61
- DA4      2.00e+00   2.03e+00  -1.35231536e+02  -5.65178630e-02   2.5339e-02  37.91
- DA5      2.00e+00   2.02e+00  -1.35222711e+02   8.82512136e-03   1.0236e-02  48.13
- DA6      2.00e+00   2.02e+00  -1.35217865e+02   4.84660755e-03   3.1181e-03  45.60
- DA7      2.00e+00   2.02e+00  -1.35217872e+02  -7.33928889e-06   5.5952e-04  55.50
- DA8      2.00e+00   2.02e+00  -1.35201171e+02   1.67013151e-02   3.9924e-04  41.44
- DA9      2.00e+00   2.02e+00  -1.35194998e+02   6.17261755e-03   4.3632e-05  43.46
- DA10     2.00e+00   2.02e+00  -1.35193314e+02   1.68393041e-03   2.5192e-05  85.27
- DA11     2.00e+00   2.02e+00  -1.35189848e+02   3.46604543e-03   8.9616e-06  52.49
- DA12     2.00e+00   2.02e+00  -1.35189045e+02   8.02713411e-04   1.7975e-06 114.13
- DA13     2.00e+00   2.02e+00  -1.35188238e+02   8.07283414e-04   8.9097e-07 156.70
- DA14     2.00e+00   2.02e+00  -1.35188208e+02   3.00653633e-05   3.6123e-07 194.82
- DA15     2.00e+00   2.02e+00  -1.35188171e+02   3.68581656e-05   1.0798e-07 238.54
+ DA1      2.00e+00   2.03e+00  -1.36488047e+02   0.00000000e+00   3.9185e-01  67.66

source/module_relax/bfgs_traditional/bfgs.cpp

@@ -13,7 +13,6 @@ void bfgs::initialize(int _size) // initialize H0、H、pos0、force0、force
     for (int i = 0; i < 3*size; ++i) {
         H[i][i] = alpha;  
     }
-
     pos = std::vector<std::vector<double>> (size, std::vector<double>(3, 0.0)); 
     pos0 = std::vector<double>(3*size, 0.0);
     dpos = std::vector<std::vector<double>>(size, std::vector<double>(3, 0.0));
@@ -29,10 +28,13 @@ bool bfgs::Step(std::vector<std::vector<double>> _force,UnitCell& ucell)
     std::cout<<"enter Step"<<std::endl;
     GlobalC::ucell.ionic_position_updated = true;
     force = _force;
-    
+    //std::cout<<"enter Step0"<<std::endl;
+    //std::cout<<size<<std::endl;
     //GetPos(ucell);
     PrepareStep();
+    //std::cout<<"enter Step1"<<std::endl;
     DetermineStep();
+    //std::cout<<"enter Step2"<<std::endl;
     /*for(int i=0;i<size;i++)
     {
         for(int j=0;j<3;j++)
@@ -42,6 +44,7 @@ bool bfgs::Step(std::vector<std::vector<double>> _force,UnitCell& ucell)
         std::cout<<std::endl;
     }*/
     UpdatePos();
+    //std::cout<<"enter Step3"<<std::endl;
     return IsRestrain();
 }
 
@@ -63,9 +66,12 @@ void bfgs::GetPos()
 
 void bfgs::PrepareStep()
 {
+    //std::cout<<"enter prepareStep0"<<std::endl;
     std::vector<double> changedforce = ReshapeMToV(force);
     std::vector<double> changedpos = ReshapeMToV(pos);
+    //std::cout<<"enter prepareStep1"<<std::endl;
     Update(changedpos, changedforce);
+    //std::cout<<"enter prepareStep2"<<std::endl;
     /*for(int i = 0; i < 3*size; i++)
     {
         for(int j = 0; j < 3*size; j++)
@@ -75,8 +81,11 @@ void bfgs::PrepareStep()
         std::cout<<std::endl;
     }*/
     //call dysev
+    //std::cout<<size<<std::endl;
     std::vector<double> omega(3*size);
+    //std::cout<<"enter prepareStep3"<<std::endl;
     std::vector<double> work(3*size*3*size);
+    //std::cout<<"enter prepareStep4"<<std::endl;
     int lwork=3*size*3*size;
     int info;
     std::vector<double> H_flat;
@@ -88,13 +97,15 @@ void bfgs::PrepareStep()
     int* ptr=&value;
     dsyev_("V","U",ptr,H_flat.data(),ptr,omega.data(),work.data(),&lwork,&info);
     std::vector<std::vector<double>> V(3*size, std::vector<double>(3*size, 0.0));
+    //std::cout<<"enter prepareStep5"<<std::endl;
     for(int i = 0; i < 3*size; i++)
     {
         for(int j = 0; j < 3*size; j++)
         {
             V[j][i] = H_flat[3*size*i + j];
         }
     }
+    
 
     /*for(int i=0;i<3*size;i++)
     {

source/module_relax/relax_driver.cpp

@@ -16,7 +16,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
 
     if (PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax" )
     {
-        if(PARAM.inp.relax_method == "relax_trad")
+        if(PARAM.inp.relax_method == "bfgs_trad")
         {
             mybfgs.initialize(GlobalC::ucell.nat);
         }

tests/integrate/109_PW_CR/INPUT

@@ -14,7 +14,7 @@ nspin 1
 basis_type		pw
 relax_nmax                   5
 relax_new                    0
-
+relax_method          bfgs_trad
 cal_stress                  1
 stress_thr              1e-6
 cal_force                   1