add integrate test

source/module_lr/lr_spectrum.cpp

@@ -187,7 +187,7 @@ void LR::LR_Spectrum<T>::transition_analysis()
         std::setw(45) << "Transition dipole x, y, z (a.u.)" << std::setw(30) << "Oscillator strength(a.u.)" << std::endl;
     ofs << "------------------------------------------------------------------------------------ " << std::endl;
     for (int istate = 0;istate < X.get_nbands();++istate)
-        ofs << std::setw(8) << istate << std::setw(15) << std::setprecision(3) << eig[istate] << std::setw(15) << eig[istate] * ModuleBase::Ry_to_eV
+        ofs << std::setw(8) << istate << std::setw(15) << std::setprecision(6) << eig[istate] << std::setw(15) << eig[istate] * ModuleBase::Ry_to_eV
         << std::setw(15) << transition_dipole_[istate].x << std::setw(15) << transition_dipole_[istate].y << std::setw(15) << transition_dipole_[istate].z
         << std::setw(30) << oscillator_strength_[istate] << std::endl;
     ofs << "------------------------------------------------------------------------------------ " << std::endl;

tests/integrate/291_NO_KP_LR/INPUT

@@ -0,0 +1,37 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  autotest
+pseudo_dir              ../../../tests/PP_ORB
+orbital_dir                 ../../../tests/PP_ORB
+calculation             scf
+nbands                6
+symmetry               	-1
+
+#Parameters (2.Iteration)
+ecutwfc                 20
+scf_thr                     1e-6
+scf_nmax                   20
+
+#Parameters (3.Basis)
+basis_type              lcao 
+gamma_only              0
+
+#Parameters (4.Smearing)
+smearing_method                gaussian
+smearing_sigma                   0.02
+
+#Parameters (5.Mixing)
+mixing_type             pulay
+mixing_beta             0.4
+
+lr_nstates 2 # for test/debug, you can try a smaller one like 2
+xc_kernel lda
+lr_solver dav
+lr_thr 1e-2
+pw_diag_ndim 4
+
+esolver_type ks-lr
+
+nvirt 2
+abs_wavelen_range  100 175
+

tests/integrate/291_NO_KP_LR/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 3 1 0 0 0

tests/integrate/291_NO_KP_LR/STRU

@@ -0,0 +1,22 @@
+ATOMIC_SPECIES
+Si 1.000 Si.pz-vbc.UPF 	#Element, Mass, Pseudopotential
+
+NUMERICAL_ORBITAL
+./Si_lda_8.0au_50Ry_2s2p1d
+
+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 0 0 0	#x,y,z, move_x, move_y, move_z
+0.25 0.25 0.25 1 1 1
+

tests/integrate/291_NO_KP_LR/jd

@@ -0,0 +1 @@
+test for linear response TDDFT with multiple k-points

tests/integrate/291_NO_KP_LR/result.ref

@@ -0,0 +1,2 @@
+totexcitationenergyref 0.391462
+totaltimeref 

tests/integrate/391_NO_GO_LR/INPUT

@@ -0,0 +1,38 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  autotest
+pseudo_dir              ../../../tests/PP_ORB
+orbital_dir                 ../../../tests/PP_ORB
+calculation             scf
+nbands                6
+symmetry               	-1
+
+#Parameters (2.Iteration)
+ecutwfc                 10
+scf_thr                     1e-3
+scf_nmax                   20
+
+#Parameters (3.Basis)
+basis_type              lcao 
+gamma_only              1
+
+#Parameters (4.Smearing)
+smearing_method                gaussian
+smearing_sigma                   0.02
+
+#Parameters (5.Mixing)
+mixing_type             pulay
+mixing_beta             0.4
+mixing_gg0 0
+
+lr_nstates 2
+xc_kernel lda
+lr_solver dav
+lr_thr 1e-2
+pw_diag_ndim 2
+
+esolver_type ks-lr
+
+nvirt 2
+abs_wavelen_range  40 180
+abs_broadening 0.01

tests/integrate/391_NO_GO_LR/STRU

@@ -0,0 +1,29 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+O 15.9994 O_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+H_gga_8au_60Ry_2s1p.orb
+O_gga_7au_60Ry_2s2p1d.orb
+
+
+LATTICE_CONSTANT
+1
+
+LATTICE_VECTORS
+28 0 0
+0 28 0
+0 0  28
+
+ATOMIC_POSITIONS
+Cartesian
+
+H
+0
+2
+-12.046787058887078 18.76558614676448 8.395247471328744 1 1 1
+-14.228868795885418 20.61549300274637 7.611989524516571 1 1 1
+O
+0
+1
+-13.486789117423204 19.684192208418636 8.958321352749174 1 1 1

tests/integrate/391_NO_GO_LR/jd

@@ -0,0 +1 @@
+test for linear response TDDFT with gamma-only

tests/integrate/391_NO_GO_LR/result.ref

@@ -0,0 +1,2 @@
+totexcitationenergyref 1.313946
+totaltimeref 

tests/integrate/CASES_CPU.txt

@@ -200,6 +200,7 @@
 #282_NO_RPA
 283_NO_restart
 284_NO_KP_symmetry
+291_NO_KP_LR
 301_NO_GO_15_CF_CS
 301_NO_GO_DJ_Si
 #303_NO_GO_HP_15
@@ -233,6 +234,7 @@
 384_NO_GO_S1_HSE_loop0_PU
 385_NO_GO_RE_S1_HSE
 386_NO_GO_MD_S1_HSE
+391_NO_GO_LR
 401_NP_KP_sp
 401_NP_KP_spd
 #501_NO_neighboring_GaAs512

tests/integrate/README.md

@@ -100,7 +100,8 @@ _CR    cell-relax calculation
 _CF    calculate and output force
 _CS    calculate and output stress
 _MD    molecular dynamics
-_TD    TDDFT: time dependent DFT
+_TD    real time TDDFT
+_LR    linear response TDDFT
 
 _OH    output Halmitonian matrix
 _OB    output bands file

tests/integrate/tools/catch_properties.sh

@@ -64,17 +64,19 @@ has_mat_t=$(get_input_key_value "out_mat_t" "INPUT")
 has_mat_dh=$(get_input_key_value "out_mat_dh" "INPUT")
 has_scan=$(get_input_key_value "dft_functional" "INPUT")
 out_chg=$(get_input_key_value "out_chg" "INPUT") 
+esolver_type=$(get_input_key_value "esolver_type" "INPUT")
 #echo $running_path
 base=$(get_input_key_value "basis_type" "INPUT")
 word="driver_line"
 symmetry=$(get_input_key_value "symmetry" "INPUT")
 out_current=$(get_input_key_value "out_current" "INPUT")
 test -e $1 && rm $1
 #--------------------------------------------
-# if NOT non-self-consistent calculations
+# if NOT non-self-consistent calculations or linear response
 #--------------------------------------------
 if [ $calculation != "nscf" ] && [ $calculation != "get_wf" ]\
-&& [ $calculation != "get_pchg" ] && [ $calculation != "get_S" ]; then
+&& [ $calculation != "get_pchg" ] && [ $calculation != "get_S" ]\
+&& [ $esolver_type != "ks-lr" ] && [ $esolver_type != "lr" ]; then
 	#etot=`grep ETOT_ $running_path | awk '{print $2}'` 
 	etot=$(grep "ETOT_" "$running_path" | tail -1 | awk '{print $2}')
 	etotperatom=`awk 'BEGIN {x='$etot';y='$natom';printf "%.10f\n",x/y}'`
@@ -465,6 +467,15 @@ if ! test -z "$out_current" && [ $out_current ]; then
 	echo "CompareCurrent_pass $?" >>$1
 fi
 
+if ! test -z "$esolver_type" && ([ $esolver_type == "lr" ] || [ $esolver_type == "ks-lr" ]); then
+	lr_path=OUT.autotest/running_lr.log
+	lrns=$(get_input_key_value "lr_nstates" "INPUT")
+	lrns1=`echo "$lrns + 1" |bc`
+	grep -A$lrns1 "Excitation Energy" $lr_path | tail -$lrns | awk '{print $2}' > lr_eig.txt
+	lreig_tot=`sum_file lr_eig.txt`
+	echo "totexcitationenergyref $lreig_tot" >>$1
+fi
+
 #echo $total_band
 ttot=`grep $word $running_path | awk '{print $3}'`
 echo "totaltimeref $ttot" >>$1