Add test for magnetic properties

MRChemSoft · Jan 16, 2024 · 72b085f · 72b085f
1 parent cdb3f9b
commit 72b085f
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Showing 10 changed files with 1,288 additions and 0 deletions.
diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
@@ -21,6 +21,7 @@ target_link_libraries(mrchem-tests
 add_subdirectory(h_el_field)
 add_subdirectory(h2_scf_hf)
 add_subdirectory(h2_pol_lda)
+add_subdirectory(h2_mag_lda)
 add_subdirectory(h2o_energy_blyp)
 add_subdirectory(h2_pol_cube)
 add_subdirectory(li_scf_pbe0)

diff --git a/tests/h2_mag_lda/CMakeLists.txt b/tests/h2_mag_lda/CMakeLists.txt
@@ -0,0 +1,11 @@
+if(ENABLE_MPI)
+    set(_h2_mag_lda_launcher "${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 1")
+endif()
+
+add_integration_test(
+  NAME "H2_magnetic_properties_LDA"
+  LABELS "H2_magnetic_properties_LDA;magnetizability;nmr;mrchem;h2_mag_lda"
+  COST 100
+  LAUNCH_AGENT ${_h2_mag_lda_launcher}
+  INITIAL_GUESS ${CMAKE_CURRENT_LIST_DIR}/initial_guess
+  )
diff --git a/tests/h2_mag_lda/h2.inp b/tests/h2_mag_lda/h2.inp
@@ -0,0 +1,42 @@
+{
+    "world_prec": 0.001,
+    "world_size": 5,
+    "world_unit": "angstrom",
+    "MPI": {
+        "numerically_exact": true
+    },
+    "Molecule": {
+        "coords": "H      0.0000 0.0000   -0.3705\nH      0.0000 0.0000    0.3705\n"
+    },
+    "WaveFunction": {
+        "method": "DFT",
+        "restricted": false
+    },
+    "DFT": {
+        "functionals": "LDA\n"
+    },
+    "Properties": {
+        "magnetizability": true,
+        "nmr_shielding": true
+    },
+    "NMRShielding": {
+        "nuclear_specific": false,
+        "nucleus_k": [
+            0
+        ]
+    },
+    "SCF": {
+        "run": false,
+        "guess_type": "GTO"
+    },
+    "Response": {
+        "kain": 3,
+        "max_iter": 10,
+        "orbital_thrs": 0.01,
+        "run": [
+            true,
+            false,
+            false
+        ]
+    }
+}
diff --git a/tests/h2_mag_lda/initial_guess/mrchem.bas b/tests/h2_mag_lda/initial_guess/mrchem.bas
@@ -0,0 +1,12 @@
+Gaussian basis cc-pVDZ
+        1
+        1.    2    2    1    1
+H        0.0000000000       0.0000000000      -0.7000000000
+H        0.0000000000       0.0000000000       0.7000000000
+        4    2
+     13.0100000  0.01968500  0.00000000
+      1.9620000  0.13797700  0.00000000
+      0.4446000  0.47814800  0.00000000
+      0.1220000  0.50124000  1.00000000
+        1    1
+      0.7270000  1.00000000
diff --git a/tests/h2_mag_lda/initial_guess/mrchem.moa b/tests/h2_mag_lda/initial_guess/mrchem.moa
@@ -0,0 +1,101 @@
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diff --git a/tests/h2_mag_lda/initial_guess/mrchem.mob b/tests/h2_mag_lda/initial_guess/mrchem.mob
@@ -0,0 +1,101 @@
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