deepks : add test case for band gap;

wenfei-li · wenfei-li · commit 703ad5aa87a0 · 2022-03-16T15:40:21.000+08:00
and update result.ref
diff --git a/tests/deepks/603_NO_deepks_CH4/result.ref b/tests/deepks/603_NO_deepks_CH4/result.ref
@@ -1,4 +1,5 @@
-etotref -218.7167041558043
+etotref -218.7167041558041
 etotperatomref -43.7433408312
 totalforceref 32.038809
-totaltimeref 45.019
+totaltimeref 31.926
+totaldes 5.958921
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/1_H_gga_100Ry_7au_2s1p.orb b/tests/deepks/603_NO_deepks_H2O_bandgap/1_H_gga_100Ry_7au_2s1p.orb
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/8_O_gga_100Ry_7au_2s2p1d.orb b/tests/deepks/603_NO_deepks_H2O_bandgap/8_O_gga_100Ry_7au_2s2p1d.orb
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/H_ONCV_PBE-1.0.upf b/tests/deepks/603_NO_deepks_H2O_bandgap/H_ONCV_PBE-1.0.upf
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/INPUT b/tests/deepks/603_NO_deepks_H2O_bandgap/INPUT
@@ -0,0 +1,20 @@
+INPUT_PARAMETERS
+suffix autotest
+calculation scf
+ntype 2
+ecutwfc 100.000000
+dr2 5.000000e-07
+niter 35
+basis_type lcao
+dft_functional pbe
+gamma_only 1
+mixing_type pulay
+mixing_beta 0.400000
+smearing gaussian
+sigma 0.020000
+force 0
+stress 0
+deepks_scf 1
+deepks_model model.ptg
+deepks_out_labels 1
+deepks_bandgap 1
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/KPT b/tests/deepks/603_NO_deepks_H2O_bandgap/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/O_ONCV_PBE-1.0.upf b/tests/deepks/603_NO_deepks_H2O_bandgap/O_ONCV_PBE-1.0.upf
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/STRU b/tests/deepks/603_NO_deepks_H2O_bandgap/STRU
@@ -0,0 +1,32 @@
+ATOMIC_SPECIES
+H 1.00 ./H_ONCV_PBE-1.0.upf
+O 1.00 ./O_ONCV_PBE-1.0.upf
+
+
+LATTICE_CONSTANT
+1
+
+LATTICE_VECTORS
+28 0 0 
+0 28 0 
+0 0 28 
+
+ATOMIC_POSITIONS
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
+
+H
+0.0
+2
+2.451268787740 18.304568063522 29.094778093001 0 0 0
+0.634768813069 17.692018052980 31.090158495369 0 0 0
+O
+0.0
+1
+0.953925982272 17.270156608314 29.386199785767 0 0 0
+
+NUMERICAL_ORBITAL
+./1_H_gga_100Ry_7au_2s1p.orb
+./8_O_gga_100Ry_7au_2s2p1d.orb
+
+NUMERICAL_DESCRIPTOR
+./jle.orb
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/get_odelta.py b/tests/deepks/603_NO_deepks_H2O_bandgap/get_odelta.py
@@ -0,0 +1,4 @@
+import numpy
+a=numpy.load('o_tot.npy')
+b=numpy.load('o_base.npy')
+print((a-b)[0])
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/jle.orb b/tests/deepks/603_NO_deepks_H2O_bandgap/jle.orb
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/model.ptg b/tests/deepks/603_NO_deepks_H2O_bandgap/model.ptg
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/result.ref b/tests/deepks/603_NO_deepks_H2O_bandgap/result.ref
@@ -0,0 +1,5 @@
+etotref -466.8229163521589
+etotperatomref -155.6076387841
+totaltimeref 33.320
+totaldes 4.393411
+odelta 0.051895338710601924
diff --git a/tests/deepks/603_NO_deepks_H2O_multik/result.ref b/tests/deepks/603_NO_deepks_H2O_multik/result.ref
@@ -1,4 +1,5 @@
-etotref -466.8898784014282
+etotref -466.8898784014272
 etotperatomref -155.6299594671
 totalforceref 9.644259
-totaltimeref 62.770
+totaltimeref 48.740
+totaldes 6.185664
diff --git a/tests/deepks/603_NO_deepks_ethanol/result.ref b/tests/deepks/603_NO_deepks_ethanol/result.ref
@@ -1,4 +1,5 @@
-etotref -839.8006400016653
+etotref -839.8006400016658
 etotperatomref -93.3111822224
 totalforceref 23.479565
-totaltimeref 30.616
+totaltimeref 22.986
+totaldes 13.141544
diff --git a/tests/deepks/603_NO_deepks_watertrimer/result.ref b/tests/deepks/603_NO_deepks_watertrimer/result.ref
@@ -1,4 +1,5 @@
 etotref -1399.021696376454
 etotperatomref -155.4468551529
 totalforceref 50.501191
-totaltimeref 19.227
+totaltimeref 14.222
+totaldes 12.299137
diff --git a/tests/deepks/Autotest.sh b/tests/deepks/Autotest.sh
@@ -3,7 +3,7 @@
 # ABACUS executable path
 abacus=abacus
 # number of mpi processes
-np=3
+np=4
 # threshold with unit: eV
 threshold=0.0000001
 # check accuracy
diff --git a/tests/deepks/CASES b/tests/deepks/CASES
@@ -6,3 +6,4 @@
 603_NO_deepks_CH4
 603_NO_deepks_ethanol
 603_NO_deepks_watertrimer
+603_NO_deepks_H2O_bandgap
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -34,6 +34,7 @@ has_dos=`grep -En '(^|[[:space:]])out_dos($|[[:space:]])' INPUT | awk '{print $2
 has_hs=`grep -En '(^|[[:space:]])out_hs($|[[:space:]])' INPUT | awk '{print $2}'`
 has_r=`grep -En '(^|[[:space:]])out_r($|[[:space:]])' INPUT | awk '{print $2}'`
 deepks_out_labels=`grep deepks_out_labels INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
+deepks_bandgap=`grep deepks_bandgap INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 #echo $running_path
 base=`grep -En '(^|[[:space:]])basis_type($|[[:space:]])' INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 if [ $base == "pw" ]; then word="plane_wave_line" 
@@ -116,4 +117,10 @@ if ! test -z "$deepks_out_labels" && [ $deepks_out_labels -eq 1 ]; then
 	total_des=`sum_file des_tmp.txt 5`
 	rm des_tmp.txt
 	echo "totaldes $total_des" >>$1
-fi
+fi
+
+if ! test -z "$deepks_bandgap" && [ $deepks_bandgap -eq 1 ]; then
+	odelta=`python get_odelta.py`
+	echo "odelta $odelta" >>$1
+fi
+

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