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Merged
pxlxingliang merged 2 commits into from
May 19, 2023
Merged

Test : add integrate tests for exx #2478

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c2af2ad
1. add integrate tests for exx
PeizeLin May 18, 2023
39a0897
LibRI updated
PeizeLin May 19, 2023
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2 changes: 1 addition & 1 deletion .github/workflows/test.yml
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Expand Up @@ -18,7 +18,7 @@ jobs:
ref: "refs/pull/${{ github.event.number }}/merge"
- name: Build
run: |
cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON
cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON
cmake --build build -j8
cmake --install build
- name: Test
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2 changes: 1 addition & 1 deletion Dockerfile.gnu
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Expand Up @@ -21,7 +21,7 @@ ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/deve

RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
cd abacus-develop && \
cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON && \
cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \
cmake --build build -j`nproc` && \
cmake --install build && \
cd .. && rm -rf abacus-develop
2 changes: 1 addition & 1 deletion Dockerfile.intel
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Expand Up @@ -57,7 +57,7 @@ ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/deve

RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
cd abacus-develop && \
cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON && \
cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \
cmake --build build -j`nproc` && \
cmake --install build && \
cd .. && rm -rf abacus-develop
2 changes: 1 addition & 1 deletion deps/LibRI
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Submodule LibRI updated 8 files
+26 −0 README.cn.md
+25 −0 README.md
+26 −44 include/RI/global/Blas_Interface.h
+29 −15 include/RI/global/Global_Func-1.h
+4 −4 include/RI/global/Tensor-multiply.hpp
+2 −2 include/RI/global/Tensor_Algorithm.hpp
+1 −1 include/RI/parallel/Parallel_LRI_Equally_Filter.h
+0 −0 unittests/ri/Label-test.h
943 changes: 943 additions & 0 deletions tests/PP_ORB/H_ONCV_PBE_FR-1.0.upf
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1,576 changes: 1,576 additions & 0 deletions tests/PP_ORB/O_ONCV_PBE_FR-1.0.upf
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46 changes: 26 additions & 20 deletions tests/integrate/281_NO_KP_HSE/INPUT
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@@ -1,36 +1,42 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf
dft_functional hse

nbands 12
symmetry 0
init_chg atomic
suffix autotest
ntype 1
symmetry -1
gamma_only 0
nspin 1

#Parameters (2.Iteration)
ecutwfc 10
scf_thr 1e-6
scf_nmax 10
ecutwfc 20
scf_thr 1E-5
scf_nmax 100

calculation scf
cal_force 1
cal_stress 1

#Parameters (3.Basis)
basis_type lcao
#gamma_only 1
ks_solver genelpa

#Parameters (4.Smearing)
smearing_method gaussian
smearing_sigma 0.02
smearing_method gauss
smearing_sigma 0.002

#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.4

#Parameters (7.Hybrid)
exx_pca_threshold 1e-4
exx_c_threshold 1e-4
exx_dm_threshold 1e-4
exx_schwarz_threshold 1e-5
exx_cauchy_threshold 1e-7
exx_ccp_rmesh_times 10
dft_functional hse
exx_real_number 1
exx_pca_threshold 1E-4
exx_c_threshold 1E-4
exx_v_threshold 1
exx_dm_threshold 1E-4
exx_cauchy_threshold 1E-6
exx_ccp_rmesh_times 1
exx_separate_loop 1
exx_hybrid_step 3

pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
2 changes: 1 addition & 1 deletion tests/integrate/281_NO_KP_HSE/KPT
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@@ -1,4 +1,4 @@
K_POINTS
0
Gamma
2 2 2 0 0 0
3 1 1 0 0 0
30 changes: 11 additions & 19 deletions tests/integrate/281_NO_KP_HSE/STRU
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@@ -1,30 +1,22 @@
ATOMIC_SPECIES
H 1.00 H_ONCV_PBE-1.0.upf
O 1.00 O_ONCV_PBE-1.0.upf
Si 1.000 Si_dojo_nsoc.upf

NUMERICAL_ORBITAL
Si_dojo_6au.orb

LATTICE_CONSTANT
1.8897259886
1.889766

LATTICE_VECTORS
21.16708996 0.0 0.0
0.0 21.16708996 0.0
0.0 0.0 21.16708996
0.0 2.708337 2.708337
2.708337 0.0 2.708337
2.708337 2.708337 0.0

ATOMIC_POSITIONS
Cartesian # Cartesian(Unit is LATTICE_CONSTANT)
Direct

H
Si
0.0
2
-12.264949147025 6.843687431034 3.625106478287 0 0 0
-12.703805598870 6.271179929721 4.934512593963 0 0 0
O
0.0
1
-11.914780191125 6.639457242640 4.561988946720 0 0 0

NUMERICAL_ORBITAL
1_H_gga_100Ry_7au_2s1p.orb
8_O_gga_100Ry_7au_2s2p1d.orb

0.125 0.125 0.125 1 1 1
0.875 0.875 0.875 1 1 1
2 changes: 1 addition & 1 deletion tests/integrate/281_NO_KP_HSE/jd
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@@ -1 +1 @@
HSE calculation on water, multiple k-points
HSE calculation on Si, multiple k-points, cal force and stress, exx real number
8 changes: 5 additions & 3 deletions tests/integrate/281_NO_KP_HSE/result.ref
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@@ -1,3 +1,5 @@
etotref -470.0053883576286
etotperatomref -156.6684627859
totaltimeref 67.862
etotref -223.9212804147176996
etotperatomref -111.9606402074
totalforceref 1.222602
totalstressref 1076.565296
totaltimeref +29.72888
40 changes: 40 additions & 0 deletions tests/integrate/282_NO_KP_HSE_complex/INPUT
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@@ -0,0 +1,40 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
ntype 1
symmetry -1
gamma_only 0
nspin 1

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1E-5
scf_nmax 100

calculation scf

#Parameters (3.Basis)
basis_type lcao
ks_solver genelpa

#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.002

#Parameters (5.Mixing)
mixing_type pulay

#Parameters (7.Hybrid)
dft_functional hse
exx_real_number 0
exx_pca_threshold 1E-4
exx_c_threshold 1E-4
exx_v_threshold 1
exx_dm_threshold 1E-4
exx_cauchy_threshold 1E-6
exx_ccp_rmesh_times 1
exx_separate_loop 1
exx_hybrid_step 3

pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
4 changes: 4 additions & 0 deletions tests/integrate/282_NO_KP_HSE_complex/KPT
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@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
3 1 1 0 0 0
22 changes: 22 additions & 0 deletions tests/integrate/282_NO_KP_HSE_complex/STRU
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@@ -0,0 +1,22 @@
ATOMIC_SPECIES
Si 1.000 Si_dojo_nsoc.upf

NUMERICAL_ORBITAL
Si_dojo_6au.orb

LATTICE_CONSTANT
1.889766

LATTICE_VECTORS
0.0 2.708337 2.708337
2.708337 0.0 2.708337
2.708337 2.708337 0.0

ATOMIC_POSITIONS
Direct

Si
0.0
2
0.125 0.125 0.125 1 1 1
0.875 0.875 0.875 1 1 1
1 change: 1 addition & 0 deletions tests/integrate/282_NO_KP_HSE_complex/jd
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@@ -0,0 +1 @@
HSE calculation on Si, multiple k-points, exx complex number
3 changes: 3 additions & 0 deletions tests/integrate/282_NO_KP_HSE_complex/result.ref
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@@ -0,0 +1,3 @@
etotref -223.9212804153461
etotperatomref -111.9606402077
totaltimeref 20.394
40 changes: 40 additions & 0 deletions tests/integrate/283_NO_KP_HF/INPUT
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@@ -0,0 +1,40 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
ntype 1
symmetry -1
gamma_only 0
nspin 1

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1E-5
scf_nmax 100

calculation scf

#Parameters (3.Basis)
basis_type lcao
ks_solver genelpa

#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.002

#Parameters (5.Mixing)
mixing_type pulay

#Parameters (7.Hybrid)
dft_functional hf
exx_real_number 1
exx_pca_threshold 1E-4
exx_c_threshold 1E-4
exx_v_threshold 1
exx_dm_threshold 1E-4
exx_cauchy_threshold 1E-6
exx_ccp_rmesh_times 3
exx_separate_loop 1
exx_hybrid_step 3

pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
4 changes: 4 additions & 0 deletions tests/integrate/283_NO_KP_HF/KPT
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@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
3 1 1 0 0 0
22 changes: 22 additions & 0 deletions tests/integrate/283_NO_KP_HF/STRU
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@@ -0,0 +1,22 @@
ATOMIC_SPECIES
Si 1.000 Si_dojo_nsoc.upf

NUMERICAL_ORBITAL
Si_dojo_6au.orb

LATTICE_CONSTANT
1.889766

LATTICE_VECTORS
0.0 2.708337 2.708337
2.708337 0.0 2.708337
2.708337 2.708337 0.0

ATOMIC_POSITIONS
Direct

Si
0.0
2
0.125 0.125 0.125 1 1 1
0.875 0.875 0.875 1 1 1
1 change: 1 addition & 0 deletions tests/integrate/283_NO_KP_HF/jd
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Hartree-Fock calculation on Si, multiple k-points
3 changes: 3 additions & 0 deletions tests/integrate/283_NO_KP_HF/result.ref
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etotref -208.4338526531776
etotperatomref -104.2169263266
totaltimeref 24.820
40 changes: 40 additions & 0 deletions tests/integrate/284_NO_KP_PBE0/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
ntype 1
symmetry -1
gamma_only 0
nspin 1

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1E-5
scf_nmax 100

calculation scf

#Parameters (3.Basis)
basis_type lcao
ks_solver genelpa

#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.002

#Parameters (5.Mixing)
mixing_type pulay

#Parameters (7.Hybrid)
dft_functional pbe0
exx_real_number 1
exx_pca_threshold 1E-4
exx_c_threshold 1E-4
exx_v_threshold 1
exx_dm_threshold 1E-4
exx_cauchy_threshold 1E-6
exx_ccp_rmesh_times 3
exx_separate_loop 1
exx_hybrid_step 3

pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
4 changes: 4 additions & 0 deletions tests/integrate/284_NO_KP_PBE0/KPT
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@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
3 1 1 0 0 0
22 changes: 22 additions & 0 deletions tests/integrate/284_NO_KP_PBE0/STRU
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@@ -0,0 +1,22 @@
ATOMIC_SPECIES
Si 1.000 Si_dojo_nsoc.upf

NUMERICAL_ORBITAL
Si_dojo_6au.orb

LATTICE_CONSTANT
1.889766

LATTICE_VECTORS
0.0 2.708337 2.708337
2.708337 0.0 2.708337
2.708337 2.708337 0.0

ATOMIC_POSITIONS
Direct

Si
0.0
2
0.125 0.125 0.125 1 1 1
0.875 0.875 0.875 1 1 1
1 change: 1 addition & 0 deletions tests/integrate/284_NO_KP_PBE0/jd
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PBE0 calculation on Si, multiple k-points
3 changes: 3 additions & 0 deletions tests/integrate/284_NO_KP_PBE0/result.ref
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@@ -0,0 +1,3 @@
etotref -220.2787520893802
etotperatomref -110.1393760447
totaltimeref 24.709
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