From 7549d88b442cfb1721825e1b0aff205def16da1f Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Fri, 30 Sep 2022 17:34:00 +0800 Subject: [PATCH] example: move sdft to stochastic (#1365) --- examples/{sdft => stochastic}/README | 0 examples/{sdft => stochastic}/pw_Si2/INPUT | 0 examples/{sdft => stochastic}/pw_Si2/KPT | 0 examples/{sdft => stochastic}/pw_Si2/STRU | 0 examples/{sdft => stochastic}/pw_Si2/run.sh | 0 examples/stochastic/pw_al/INPUT | 24 ------- examples/stochastic/pw_al/KPT | 4 -- examples/stochastic/pw_al/README | 13 ---- examples/stochastic/pw_al/STRU | 33 --------- examples/{sdft => stochastic}/pw_md_Al/INPUT | 0 examples/{sdft => stochastic}/pw_md_Al/KPT | 0 examples/{sdft => stochastic}/pw_md_Al/STRU | 0 examples/{sdft => stochastic}/pw_md_Al/run.sh | 0 examples/stochastic/pw_si/INPUT | 20 ------ examples/stochastic/pw_si/KPT | 4 -- examples/stochastic/pw_si/README | 13 ---- examples/stochastic/pw_si/STRU | 18 ----- examples/stochastic/pw_si/log.ref | 68 ------------------- examples/{sdft => stochastic}/runall.sh | 0 19 files changed, 197 deletions(-) rename examples/{sdft => stochastic}/README (100%) rename examples/{sdft => stochastic}/pw_Si2/INPUT (100%) rename examples/{sdft => stochastic}/pw_Si2/KPT (100%) rename examples/{sdft => stochastic}/pw_Si2/STRU (100%) rename examples/{sdft => stochastic}/pw_Si2/run.sh (100%) delete mode 100644 examples/stochastic/pw_al/INPUT delete mode 100644 examples/stochastic/pw_al/KPT delete mode 100644 examples/stochastic/pw_al/README delete mode 100644 examples/stochastic/pw_al/STRU rename examples/{sdft => stochastic}/pw_md_Al/INPUT (100%) rename examples/{sdft => stochastic}/pw_md_Al/KPT (100%) rename examples/{sdft => stochastic}/pw_md_Al/STRU (100%) rename examples/{sdft => stochastic}/pw_md_Al/run.sh (100%) delete mode 100644 examples/stochastic/pw_si/INPUT delete mode 100644 examples/stochastic/pw_si/KPT delete mode 100644 examples/stochastic/pw_si/README delete mode 100644 examples/stochastic/pw_si/STRU delete mode 100644 examples/stochastic/pw_si/log.ref rename examples/{sdft => stochastic}/runall.sh (100%) diff --git a/examples/sdft/README b/examples/stochastic/README similarity index 100% rename from examples/sdft/README rename to examples/stochastic/README diff --git a/examples/sdft/pw_Si2/INPUT b/examples/stochastic/pw_Si2/INPUT similarity index 100% rename from examples/sdft/pw_Si2/INPUT rename to examples/stochastic/pw_Si2/INPUT diff --git a/examples/sdft/pw_Si2/KPT b/examples/stochastic/pw_Si2/KPT similarity index 100% rename from examples/sdft/pw_Si2/KPT rename to examples/stochastic/pw_Si2/KPT diff --git a/examples/sdft/pw_Si2/STRU b/examples/stochastic/pw_Si2/STRU similarity index 100% rename from examples/sdft/pw_Si2/STRU rename to examples/stochastic/pw_Si2/STRU diff --git a/examples/sdft/pw_Si2/run.sh b/examples/stochastic/pw_Si2/run.sh similarity index 100% rename from examples/sdft/pw_Si2/run.sh rename to examples/stochastic/pw_Si2/run.sh diff --git a/examples/stochastic/pw_al/INPUT b/examples/stochastic/pw_al/INPUT deleted file mode 100644 index 622fb89a63..0000000000 --- a/examples/stochastic/pw_al/INPUT +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -calculation sto-md -pseudo_dir ../../../tests/PP_ORB -ntype 1 -nbands 0 -nbands_sto 64 -nche_sto 20 -method_sto 2 - -#Parameters (Accuracy) -ecutwfc 50 -scf_nmax 20 -scf_thr 1e-6 -symmetry 1 - -#Parameters (Smearing) -smearing_method fd -smearing_sigma 7.34986072 - -#Parameters (MD) -md_tfirst 1160400 -md_dt 0.2 -md_nstep 10 diff --git a/examples/stochastic/pw_al/KPT b/examples/stochastic/pw_al/KPT deleted file mode 100644 index cbb4c98f1c..0000000000 --- a/examples/stochastic/pw_al/KPT +++ /dev/null @@ -1,4 +0,0 @@ - K_POINTS - 0 - Gamma - 1 1 1 0 0 0 diff --git a/examples/stochastic/pw_al/README b/examples/stochastic/pw_al/README deleted file mode 100644 index 2d37528d09..0000000000 --- a/examples/stochastic/pw_al/README +++ /dev/null @@ -1,13 +0,0 @@ -/*******************************************************************************/ -/ -/ These are the examples of ABACUS program. -/ -/*******************************************************************************/ - -An example showcasing how to run MD with stochastic DFT -The meanings of some parameters in INPUT are: - -- nbands: number of determinisitic KS orbitals -- nbands_sto: number of stochastic orbitals -- nche_sto: order of Chebyshev expansion -- method_sto: method to do stochastic calculations diff --git a/examples/stochastic/pw_al/STRU b/examples/stochastic/pw_al/STRU deleted file mode 100644 index 7a0a25fd9f..0000000000 --- a/examples/stochastic/pw_al/STRU +++ /dev/null @@ -1,33 +0,0 @@ - ATOMIC_SPECIES - Al 26.98 Al_ONCV_PBE_sr.upf #Element, Mass, Pseudopotential - - LATTICE_CONSTANT - 12.14569 #Lattice constant - - LATTICE_VECTORS - 1.0 0.0 0.0 #Lattice vector 1 - 0.0 1.0 0.0 #Lattice vector 2 - 0.0 0.0 1.0 #Lattice vector 3 - - ATOMIC_POSITIONS - Cartesian #Cartesian(Unit is LATTICE_CONSTANT) - - Al #Name of element - 0.0 #Magnetic for this element. - 16 #Number of atoms - 0.0598184 0.789049 0.599279 1 1 1 - 0.0379145 0.996286 0.225113 1 1 1 - 0.970468 0.216979 0.785658 1 1 1 - 0.625149 0.0674556 0.582236 1 1 1 - 0.744445 0.531421 0.825099 1 1 1 - 0.913838 0.377547 0.417868 1 1 1 - 0.733554 0.756325 0.367093 1 1 1 - 0.348249 0.284465 0.805284 1 1 1 - 0.442703 0.538407 0.0932358 1 1 1 - 0.575306 0.363412 0.338145 1 1 1 - 0.241851 0.860453 0.996106 1 1 1 - 0.717794 0.905869 0.887799 1 1 1 - 0.450016 0.564658 0.611414 1 1 1 - 0.401454 0.9478 0.374336 1 1 1 - 0.662405 0.250878 0.0369698 1 1 1 - 0.0750363 0.548996 0.0543649 1 1 1 diff --git a/examples/sdft/pw_md_Al/INPUT b/examples/stochastic/pw_md_Al/INPUT similarity index 100% rename from examples/sdft/pw_md_Al/INPUT rename to examples/stochastic/pw_md_Al/INPUT diff --git a/examples/sdft/pw_md_Al/KPT b/examples/stochastic/pw_md_Al/KPT similarity index 100% rename from examples/sdft/pw_md_Al/KPT rename to examples/stochastic/pw_md_Al/KPT diff --git a/examples/sdft/pw_md_Al/STRU b/examples/stochastic/pw_md_Al/STRU similarity index 100% rename from examples/sdft/pw_md_Al/STRU rename to examples/stochastic/pw_md_Al/STRU diff --git a/examples/sdft/pw_md_Al/run.sh b/examples/stochastic/pw_md_Al/run.sh similarity index 100% rename from examples/sdft/pw_md_Al/run.sh rename to examples/stochastic/pw_md_Al/run.sh diff --git a/examples/stochastic/pw_si/INPUT b/examples/stochastic/pw_si/INPUT deleted file mode 100644 index a96a97e047..0000000000 --- a/examples/stochastic/pw_si/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS - -#Parameters (General) -calculation sto-scf -pseudo_dir ../../../tests/PP_ORB -ntype 1 -nbands 4 -nbands_sto 64 -nche_sto 100 -method_sto 1 - -#Parameters (Accuracy) -ecutwfc 50 -scf_nmax 20 -symmetry 1 - -#Parameters (Smearing) -smearing_method fd #We can only use fd in "sto-scf/md" calculation -smearing_sigma 0.6 - diff --git a/examples/stochastic/pw_si/KPT b/examples/stochastic/pw_si/KPT deleted file mode 100644 index 053db6b235..0000000000 --- a/examples/stochastic/pw_si/KPT +++ /dev/null @@ -1,4 +0,0 @@ - K_POINTS - 0 - Gamma - 2 2 2 0 0 0 diff --git a/examples/stochastic/pw_si/README b/examples/stochastic/pw_si/README deleted file mode 100644 index efc2080f8e..0000000000 --- a/examples/stochastic/pw_si/README +++ /dev/null @@ -1,13 +0,0 @@ -/*******************************************************************************/ -/ -/ These are the examples of ABACUS program. -/ -/*******************************************************************************/ - -An example showcasing how to run SCF with stochastic DFT -The meanings of some parameters in INPUT are: - -- nbands: number of determinisitic KS orbitals -- nbands_sto: number of stochastic orbitals -- nche_sto: order of Chebyshev expansion -- method_sto: method to do stochastic calculations diff --git a/examples/stochastic/pw_si/STRU b/examples/stochastic/pw_si/STRU deleted file mode 100644 index 13d2a81454..0000000000 --- a/examples/stochastic/pw_si/STRU +++ /dev/null @@ -1,18 +0,0 @@ - ATOMIC_SPECIES - Si 1.000 Si.pz-vbc.UPF #Element, Mass, Pseudopotential - - LATTICE_CONSTANT - 10.2 #Lattice constant - - LATTICE_VECTORS - 0.5 0.5 0.0 #Lattice vector 1 - 0.5 0.0 0.5 #Lattice vector 2 - 0.0 0.5 0.5 #Lattice vector 3 - - ATOMIC_POSITIONS - Cartesian #Cartesian(Unit is LATTICE_CONSTANT) - Si #Name of element - 0.0 #Magnetic for this element. - 2 #Number of atoms - 0.00 0.00 0.00 1 1 1 - 0.25 0.25 0.25 1 1 1 diff --git a/examples/stochastic/pw_si/log.ref b/examples/stochastic/pw_si/log.ref deleted file mode 100644 index d37634fad7..0000000000 --- a/examples/stochastic/pw_si/log.ref +++ /dev/null @@ -1,68 +0,0 @@ - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Fri Sep 30 11:59:56 2022 - MAKE THE DIR : OUT.ABACUS/ - UNIFORM GRID DIM : 36 * 36 * 36 - UNIFORM GRID DIM(BIG): 36 * 36 * 36 - DONE(0.0198996 SEC) : SETUP UNITCELL - DONE(0.0468569 SEC) : SYMMETRY - DONE(0.0471128 SEC) : INIT K-POINTS - --------------------------------------------------------- - Self-consistent calculations for electrons - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 3 4 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.0478398 SEC) : INIT PLANEWAVE - DONE(0.0483905 SEC) : INIT CHARGE - MEMORY FOR PSI (MB) : 0.0736084 - DONE(0.0491659 SEC) : LOCAL POTENTIAL - DONE(0.0539521 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(0.0571919 SEC) : INIT POTENTIAL - DONE(0.0625807 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO TIME(s) - CG1 -2.998422e+02 0.000000e+00 8.833e-03 4.676e+00 - CG2 -2.998615e+02 -1.932023e-02 5.706e-04 4.647e+00 - CG3 -2.998625e+02 -1.058716e-03 6.317e-06 4.663e+00 - CG4 -2.998624e+02 1.276166e-04 8.827e-08 4.661e+00 - CG5 -2.998624e+02 4.985901e-06 1.543e-09 4.659e+00 - CG6 -2.998624e+02 -4.241031e-06 2.567e-11 4.615e+00 - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - total 27.991 19 1.5 1e+02 % - Driver driver_line 27.978 1 28 1e+02 % - ESolver_SDFT_PW Run 27.923 1 28 1e+02 % - HSolverPW_SDFT solve 27.906 6 4.7 1e+02 % - PW_Basis_K recip2real 13.073 231192 5.7e-05 47 % - PW_Basis_K gathers_scatterp 5.9058 231192 2.6e-05 21 % - PW_Basis_K real2recip 11.314 229968 4.9e-05 40 % - PW_Basis_K gatherp_scatters 4.421 229968 1.9e-05 16 % - Stochastic_hchi hchi_norm 27.442 5148 0.0053 98 % - Stochastic_hchi vloc 26.41 5148 0.0051 94 % - Stochastic_hchi vnl 0.6429 5148 0.00012 2.3 % - Stochastic_Iter calPn 13.742 18 0.76 49 % - ---------------------------------------------------------------------------------------- - - START Time : Fri Sep 30 11:59:56 2022 - FINISH Time : Fri Sep 30 12:00:24 2022 - TOTAL Time : 28 - SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/sdft/runall.sh b/examples/stochastic/runall.sh similarity index 100% rename from examples/sdft/runall.sh rename to examples/stochastic/runall.sh