Merge https://github.com/Qianruipku/abacus-develop/tree/hotfix2

Qianruipku · Sep 20, 2023 · 56bbd8b · 56bbd8b
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diff --git a/.github/ISSUE_TEMPLATE/bug-report.yml b/.github/ISSUE_TEMPLATE/bug-report.yml
@@ -1,7 +1,7 @@
 name: Bug Report
 description: For users or developers to report any programming issues, such as crashes, errors, or unexpected behavior of ABACUS
 labels: [Bug Report]
-assignees: dyzheng
+assignees: [insert assignee here]
 body:
 - type: textarea
   attributes:

diff --git a/.github/ISSUE_TEMPLATE/feature-request.yml b/.github/ISSUE_TEMPLATE/feature-request.yml
@@ -1,7 +1,7 @@
 name: Feature Request
 description: For users or developers who want to propose new features to be added or suggest improvements or enhancements to existing features.
 labels: [Feature Request]
-assignees: mohanchen
+assignees: [insert assignee here]
 
 body:
 - type: textarea
@@ -41,7 +41,7 @@ body:
       - label: Research on the existing solutions and relevant research articles/resources.
       - label: Discuss with the team to evaluate the feasibility of implementing the feature.
       - label: Create a design document outlining the proposed solution and implementation details.
-      - label: Get feedback from the team and stakeholders on the design document.
+      - label: Get feedback from the team on the design document.
       - label: Develop the feature following the agreed design.
       - label: Write unit tests and integration tests for the feature.
       - label: Update the documentation to include the new feature.

diff --git a/.github/ISSUE_TEMPLATE/performance.yml b/.github/ISSUE_TEMPLATE/performance.yml
@@ -1,7 +1,7 @@
 name: Performance
 description: For users or developers to report software performance issues from a user perspective, such as slow response times, high resource usage, or scalability issues.
 labels: [Performance]
-assignees: dyzheng
+assignees: [insert assignee here]
 
 body:
 - type: textarea
@@ -29,4 +29,4 @@ body:
 - type: markdown
   attributes:
     value: >
-      Thank you for reporting this performance issue. We will investigate and do our best to resolve it. 🚀
+      Thank you for reporting this performance issue. We will investigate and do our best to resolve it. 🚀
diff --git a/.github/ISSUE_TEMPLATE/questions.yml b/.github/ISSUE_TEMPLATE/questions.yml
@@ -1,7 +1,7 @@
 name: Questions
 description: For users or developers who need help with software installation, usability, or other issues.
 labels: [Questions]
-assignees: dyzheng
+assignees: [insert assignee here]
 
 body:
 - type: textarea

diff --git a/Dockerfile b/Dockerfile
@@ -25,7 +25,9 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cmake -B build && \
     cmake --build build -j`nproc` && \
     cmake --install build && \
-    cd .. && rm -rf abacus-develop
+    rm -rf build && \
+    cd .. 
+    #&& rm -rf abacus-develop
 # If you have trouble cloning repo, replace "github.com" with "gitee.com".
 CMD mpirun --use-hwthread-cpus abacus
 

diff --git a/Dockerfile.cuda b/Dockerfile.cuda
@@ -20,4 +20,6 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cmake -B build -DUSE_CUDA=ON && \
     cmake --build build -j`nproc` && \
     cmake --install build && \
-    cd .. && rm -rf abacus-develop
+    rm -rf build && \
+    cd .. 
+    #&& rm -rf abacus-develop
diff --git a/Dockerfile.gnu b/Dockerfile.gnu
@@ -24,4 +24,6 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     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
+    rm -rf build && \
+    cd .. 
+    #&& rm -rf abacus-develop
diff --git a/Dockerfile.intel b/Dockerfile.intel
@@ -60,4 +60,6 @@ RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     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
+    rm -rf build && \
+    cd .. 
+    #&& rm -rf abacus-develop
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -1086,11 +1086,12 @@ These variables are used to control the geometry relaxation.
 ### relax_method
 
 - **Type**: String
-- **Description**: The methods to do geometry optimization. Note that there are two implementations of the conjugate gradient (CG) method, see [relax_new](#relax_new). Also note that the Fast Inertial Relaxation Engine method (FIRE), a kind of molecular-dynamics-based relaxation algorithm, is implemented in the molecular dynamics (MD) module. The algorithm can be used by setting [md_type](#md_type) to `fire`. See [fire](../md.md#fire) for more details.
-  - cg: using the conjugate gradient (CG) algorithm (see relax_new for the new CG method).
+- **Description**: The methods to do geometry optimization. 
+  - cg: using the conjugate gradient (CG) algorithm. Note that there are two implementations of the conjugate gradient (CG) method, see [relax_new](#relax_new).
   - bfgs: using the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm.
   - cg_bfgs: using the CG method for the initial steps, and switching to BFGS method when the force convergence is smaller than [relax_cg_thr](#relax_cg_thr).
   - sd: using the steepest descent (SD) algorithm.
+  - fire: the Fast Inertial Relaxation Engine method (FIRE), a kind of molecular-dynamics-based relaxation algorithm, is implemented in the molecular dynamics (MD) module. The algorithm can be used by setting [calculation](#calculation) to `md` and [md_type](#md_type) to `fire`. Also ionic velocities should be set in this case. See [fire](../md.md#fire) for more details.
 - **Default**: cg
 
 ### relax_new
@@ -1286,13 +1287,14 @@ These variables are used to control the output of properties.
 
 - **Type**: Integer
 - **Description**: 
-  - 1: Output the local potential (i.e., local pseudopotential + Hartree potential + XC potential) on real space grids into files in the folder `OUT.${suffix}`. The files are named as:
+  - 1: Output the **total local potential** (i.e., local pseudopotential + Hartree potential + XC potential + external electric field (if exists) + dipole correction potential (if exists) + ...) on real space grids into files in the folder `OUT.${suffix}`. The files are named as:
     - npsin = 1: SPIN1_POT.cube;
     - npsin = 2: SPIN1_POT.cube, and SPIN2_POT.cube;
     - npsin = 4: SPIN1_POT.cube, SPIN2_POT.cube, SPIN3_POT.cube, and SPIN4_POT.cube.
-  - 2: Output the electrostatic potential on real space grids into `OUT.${suffix}/ElecStaticPot.cube`. The Python script named `tools/average_pot/aveElecStatPot.py` can be used to calculate the average electrostatic potential along the z-axis and outputs it into ElecStaticPot_AVE.
-- **Default**: 0
+  - 2: Output the **electrostatic potential** on real space grids into `OUT.${suffix}/ElecStaticPot.cube`. The Python script named `tools/average_pot/aveElecStatPot.py` can be used to calculate the average electrostatic potential along the z-axis and outputs it into ElecStaticPot_AVE.
 
+    Please note that the total local potential refers to the local component of the self-consistent potential, excluding the non-local pseudopotential. The distinction between the local potential and the electrostatic potential is as follows: local potential = electrostatic potential + XC potential.
+- **Default**: 0
 ### out_dm
 
 - **Type**: Boolean
@@ -1329,11 +1331,16 @@ These variables are used to control the output of properties.
 
 ### out_wfc_lcao
 
-- **Type**: Boolean
+- **Type**: Integer
 - **Availability**: Numerical atomic orbital basis
 - **Description**: Whether to output the wavefunction coefficients into files in the folder `OUT.${suffix}`. The files are named as:
-  - gamma-only: `LOWF_GAMMA_S1.dat`;
-  - non-gamma-only: `LOWF_K_${k}.dat`, where `${k}` is the index of k points.
+  - 0: no output
+  - 1: (txt format)
+    - gamma-only: `LOWF_GAMMA_S1.txt`;
+    - non-gamma-only: `LOWF_K_${k}.txt`, where `${k}` is the index of k points.
+  - 2: (binary format)
+    - gamma-only: `LOWF_GAMMA_S1.dat`;
+    - non-gamma-only: `LOWF_K_${k}.dat`, where `${k}` is the index of k points.
 
   The corresponding sequence of the orbitals can be seen in [Basis Set](../pp_orb.md#basis-set).
 

diff --git a/docs/advanced/install.md b/docs/advanced/install.md
@@ -271,7 +271,7 @@ directly.
 > `deepmd_c`/`deepmd_cc` and `tensorflow_cc` libraries would be called according to `DeePMD_DIR` and `TensorFlow_DIR`, which is showed in detail in [this page](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/inference/cxx.md).
 
 ### Add LibRI and LibComm Support
-To use new EXX, you need two libraries: LibRI and LibComm and need to define `LIBRI_DIR` and `LIBCOMM_DIR` in the file `Makefile.vars` or use 
+To use new EXX, you need two libraries: [LibRI](https://github.com/abacusmodeling/LibRI) and [LibComm](https://github.com/abacusmodeling/LibComm) and need to define `LIBRI_DIR` and `LIBCOMM_DIR` in the file `Makefile.vars` or use 
 ```makefile
 make LIBRI_DIR=/public/software/LibRI LIBCOMM_DIR=/public/software/LibComm
 ```

diff --git a/examples/bsse/water/result.ref b/examples/bsse/water/result.ref
@@ -1 +1 @@
--13.3783
+-13.3178
diff --git a/source/driver_run.cpp b/source/driver_run.cpp
@@ -52,8 +52,16 @@ void Driver::driver_run()
     }
     else // scf; cell relaxation; nscf; etc
     {
-        Relax_Driver rl_driver;
-        rl_driver.relax_driver(p_esolver);
+        if (GlobalV::precision_flag == "single")
+        {
+            Relax_Driver<float, psi::DEVICE_CPU> rl_driver;
+            rl_driver.relax_driver(p_esolver);
+        }
+        else
+        {
+            Relax_Driver<double, psi::DEVICE_CPU> rl_driver;
+            rl_driver.relax_driver(p_esolver);
+        }
     }
     //---------------------------MD/Relax------------------
 

diff --git a/source/module_base/atom_in.h b/source/module_base/atom_in.h
@@ -13,16 +13,22 @@ class atom_in
     atom_in(){};
     ~atom_in(){};
     std::map<std::string, int> atom_Z
-        = {{"H", 1},   {"He", 2},  {"Li", 3},  {"Be", 4},  {"B", 5},   {"C", 6},   {"N", 7},   {"O", 8},   {"F", 9},
-           {"Ne", 10}, {"Na", 11}, {"Mg", 12}, {"Al", 13}, {"Si", 14}, {"P", 15},  {"S", 16},  {"Cl", 17}, {"Ar", 18},
-           {"K", 19},  {"Ca", 20}, {"Sc", 21}, {"Ti", 22}, {"V", 23},  {"Cr", 24}, {"Mn", 25}, {"Fe", 26}, {"Co", 27},
-           {"Ni", 28}, {"Cu", 29}, {"Zn", 30}, {"Ga", 31}, {"Ge", 32}, {"As", 33}, {"Se", 34}, {"Br", 35}, {"Kr", 36},
-           {"Rb", 37}, {"Sr", 38}, {"Y", 39},  {"Zr", 40}, {"Nb", 41}, {"Mo", 42}, {"Tc", 43}, {"Ru", 44}, {"Rh", 45},
-           {"Pd", 46}, {"Ag", 47}, {"Cd", 48}, {"In", 49}, {"Sn", 50}, {"Sb", 51}, {"Te", 52}, {"I", 53},  {"Xe", 54},
-           {"Cs", 55}, {"Ba", 56}, {"La", 57}, {"Ce", 58}, {"Pr", 59}, {"Nd", 60}, {"Pm", 61}, {"Sm", 62}, {"Eu", 63},
-           {"Gd", 64}, {"Tb", 65}, {"Dy", 66}, {"Ho", 67}, {"Er", 68}, {"Tm", 69}, {"Yb", 70}, {"Lu", 71}, {"Hf", 72},
-           {"Ta", 73}, {"W", 74},  {"Re", 75}, {"Os", 76}, {"Ir", 77}, {"Pt", 78}, {"Au", 79}, {"Hg", 80}, {"Tl", 81},
-           {"Pb", 82}, {"Bi", 83}, {"Po", 84}, {"At", 85}, {"Rn", 86}, {"Rn", 86}};
+        = {{"H", 1},    {"He", 2},   {"Li", 3},   {"Be", 4},   {"B", 5},    {"C", 6},    {"N", 7},   {"O", 8},   {"F", 9},
+           {"Ne", 10},  {"Na", 11},  {"Mg", 12},  {"Al", 13},  {"Si", 14},  {"P", 15},   {"S", 16},  {"Cl", 17}, {"Ar", 18},
+           {"K", 19},   {"Ca", 20},  {"Sc", 21},  {"Ti", 22},  {"V", 23},   {"Cr", 24},  {"Mn", 25}, {"Fe", 26}, {"Co", 27},
+           {"Ni", 28},  {"Cu", 29},  {"Zn", 30},  {"Ga", 31},  {"Ge", 32},  {"As", 33},  {"Se", 34}, {"Br", 35}, {"Kr", 36},
+           {"Rb", 37},  {"Sr", 38},  {"Y", 39},   {"Zr", 40},  {"Nb", 41},  {"Mo", 42},  {"Tc", 43}, {"Ru", 44}, {"Rh", 45},
+           {"Pd", 46},  {"Ag", 47},  {"Cd", 48},  {"In", 49},  {"Sn", 50},  {"Sb", 51},  {"Te", 52}, {"I", 53},  {"Xe", 54},
+           {"Cs", 55},  {"Ba", 56},  {"La", 57},  {"Ce", 58},  {"Pr", 59},  {"Nd", 60},  {"Pm", 61}, {"Sm", 62}, {"Eu", 63},
+           {"Gd", 64},  {"Tb", 65},  {"Dy", 66},  {"Ho", 67},  {"Er", 68},  {"Tm", 69},  {"Yb", 70}, {"Lu", 71}, {"Hf", 72},
+           {"Ta", 73},  {"W", 74},   {"Re", 75},  {"Os", 76},  {"Ir", 77},  {"Pt", 78},  {"Au", 79}, {"Hg", 80}, {"Tl", 81},
+           {"Pb", 82},  {"Bi", 83},  {"Po", 84},  {"At", 85},  {"Rn", 86},  
+           {"Fr", 87},  {"Ra", 88},  {"Ac", 89},  {"Th", 90},  {"Pa", 91},  
+           {"U", 92},   {"Np", 93},  {"Pu", 94},  {"Am", 95},  {"Cm", 96},
+           {"Bk", 97},  {"Cf", 98},  {"Es", 99},  {"Fm", 100}, {"Md", 101}, {"No", 102},
+           {"Lr", 103}, {"Rf", 104}, {"Db", 105}, {"Sg", 106}, {"Bh", 107}, {"Hs", 108},
+           {"Mt", 109}, {"Ds", 110}, {"Rg", 111}, {"Cn", 112}, {"Nh", 113}, {"Fl", 114},
+           {"Mc", 115}, {"Lv", 116}, {"Ts", 117}, {"Og", 118}};
 
     std::map<std::string, double> atom_RCS
         = {{"H", 0.603774}, {"He", 1.75472}, {"Li", 2.32075}, {"Be", 1.69811}, {"B", 1.54717},  {"C", 1.45283},
@@ -39,7 +45,53 @@ class atom_in
            {"Ho", 2.98113}, {"Er", 2.96226}, {"Tm", 2.9434},  {"Yb", 3.28302}, {"Lu", 2.9434},  {"Hf", 2.71698},
            {"Ta", 2.5283},  {"W", 2.45283},  {"Re", 2.41509}, {"Os", 2.37736}, {"Ir", 2.39623}, {"Pt", 2.45283},
            {"Au", 2.5283},  {"Hg", 2.81132}, {"Tl", 2.79245}, {"Pb", 2.77358}, {"Bi", 2.75472}, {"Po", 2.75472},
-           {"At", 2.73585}, {"Rn", 2.69811}, {"Rn", 2.69811}};
+           {"At", 2.73585}, {"Rn", 2.69811} };
+
+    std::map<std::string, std::string> atom_symbol
+        = { {"H", "Hydrogen"},      {"He", "Helium"},        {"Li", "Lithium"},     {"Be", "Beryllium"},   {"B", "Boron"},         {"C", "Carbon"},
+            {"N", "Nitrogen"},      {"O", "Oxygen"},         {"F", "Fluorine"},     {"Ne", "Neon"},        {"Na", "Sodium"},       {"Mg", "Magnesium"},
+            {"Al", "Aluminum"},     {"Si", "Silicon"},       {"P", "Phosphorus"},   {"S", "Sulfur"},       {"Cl", "Chlorine"},     {"Ar", "Argon"},
+            {"K", "Potassium"},     {"Ca", "Calcium"},       {"Sc", "Scandium"},    {"Ti", "Titanium"},    {"V", "Vanadium"},      {"Cr", "Chromium"},
+            {"Mn", "Manganese"},    {"Fe", "Iron"},          {"Co", "Cobalt"},      {"Ni", "Nickel"},      {"Cu", "Copper"},       {"Zn", "Zinc"},
+            {"Ga", "Gallium"},      {"Ge", "Germanium"},     {"As", "Arsenic"},     {"Se", "Selenium"},    {"Br", "Bromine"},      {"Kr", "Krypton"},
+            {"Rb", "Rubidium"},     {"Sr", "Strontium"},     {"Y", "Yttrium"},      {"Zr", "Zirconium"},   {"Nb", "Niobium"},      {"Mo", "Molybdenum"},
+            {"Tc", "Technetium"},   {"Ru", "Ruthenium"},     {"Rh", "Rhodium"},     {"Pd", "Palladium"},   {"Ag", "Silver"},       {"Cd", "Cadmium"},
+            {"In", "Indium"},       {"Sn", "Tin"},           {"Sb", "Antimony"},    {"Te", "Tellurium"},   {"I", "Iodine"},        {"Xe", "Xenon"},
+            {"Cs", "Cesium"},       {"Ba", "Barium"},        {"La", "Lanthanum"},   {"Ce", "Cerium"},      {"Pr", "Praseodymium"}, {"Nd", "Neodymium"},
+            {"Pm", "Promethium"},   {"Sm", "Samarium"},      {"Eu", "Europium"},    {"Gd", "Gadolinium"},  {"Tb", "Terbium"},      {"Dy", "Dysprosium"},
+            {"Ho", "Holmium"},      {"Er", "Erbium"},        {"Tm", "Thulium"},     {"Yb", "Ytterbium"},   {"Lu", "Lutetium"},     {"Hf", "Hafnium"},
+            {"Ta", "Tantalum"},     {"W", "Tungsten"},       {"Re", "Rhenium"},     {"Os", "Osmium"},      {"Ir", "Iridium"},      {"Pt", "Platinum"},
+            {"Au", "Gold"},         {"Hg", "Mercury"},       {"Tl", "Thallium"},    {"Pb", "Lead"},        {"Bi", "Bismuth"},      {"Po", "Polonium"},
+            {"At", "Astatine"},     {"Rn", "Radon"},         {"Fr", "Francium"},    {"Ra", "Radium"},      {"Ac", "Actinium"},     {"Th", "Thorium"},
+            {"Pa", "Protactinium"}, {"U", "Uranium"},        {"Np", "Neptunium"},   {"Pu", "Plutonium"},   {"Am", "Americium"},    {"Cm", "Curium"},
+            {"Bk", "Berkelium"},    {"Cf", "Californium"},   {"Es", "Einsteinium"}, {"Fm", "Fermium"},     {"Md", "Mendelevium"},  {"No", "Nobelium"},
+            {"Lr", "Lawrencium"},   {"Rf", "Rutherfordium"}, {"Db", "Dubnium"},     {"Sg", "Seaborgium"},  {"Bh", "Bohrium"},      {"Hs", "Hassium"},
+            {"Mt", "Meitnerium"},   {"Ds", "Darmstadtium"},  {"Rg", "Roentgenium"}, {"Cn", "Copernicium"}, {"Nh", "Nihonium"},     {"Fl", "Flerovium"},
+            {"Mc", "Moscovium"},    {"Lv", "Livermorium"},   {"Ts", "Tennessine"},  {"Og", "Oganesson"}};
+
+    std::map<std::string, int> symbol_Z
+        = { {"Hydrogen", 1},      {"Helium", 2},          {"Lithium", 3},       {"Beryllium", 4},     {"Boron", 5},         {"Carbon", 6},
+            {"Nitrogen", 7},      {"Oxygen", 8},          {"Fluorine", 9},      {"Neon", 10},         {"Sodium", 11},       {"Magnesium", 12},
+            {"Aluminum", 13},     {"Silicon", 14},        {"Phosphorus", 15},   {"Sulfur", 16},       {"Chlorine", 17},     {"Argon", 18},
+            {"Potassium", 19},    {"Calcium", 20},        {"Scandium", 21},     {"Titanium", 22},     {"Vanadium", 23},     {"Chromium", 24},
+            {"Manganese", 25},    {"Iron", 26},           {"Cobalt", 27},       {"Nickel", 28},       {"Copper", 29},       {"Zinc", 30},
+            {"Gallium", 31},      {"Germanium", 32},      {"Arsenic", 33},      {"Selenium", 34},     {"Bromine", 35},      {"Krypton", 36},
+            {"Rubidium", 37},     {"Strontium", 38},      {"Yttrium", 39},      {"Zirconium", 40},    {"Niobium", 41},      {"Molybdenum", 42},
+            {"Technetium", 43},   {"Ruthenium", 44},      {"Rhodium", 45},      {"Palladium", 46},    {"Silver", 47},       {"Cadmium", 48},
+            {"Indium", 49},       {"Tin", 50},            {"Antimony", 51},     {"Tellurium", 52},    {"Iodine", 53},       {"Xenon", 54},
+            {"Cesium", 55},       {"Barium", 56},         {"Lanthanum", 57},    {"Cerium", 58},       {"Praseodymium", 59}, {"Neodymium", 60},
+            {"Promethium", 61},   {"Samarium", 62},       {"Europium", 63},     {"Gadolinium", 64},   {"Terbium", 65},      {"Dysprosium", 66},
+            {"Holmium", 67},      {"Erbium", 68},         {"Thulium", 69},      {"Ytterbium", 70},    {"Lutetium", 71},     {"Hafnium", 72},
+            {"Tantalum", 73},     {"Tungsten", 74},       {"Rhenium", 75},      {"Osmium", 76},       {"Iridium", 77},      {"Platinum", 78},
+            {"Gold", 79},         {"Mercury", 80},        {"Thallium", 81},     {"Lead", 82},         {"Bismuth", 83},      {"Polonium", 84},
+            {"Astatine", 85},     {"Radon", 86},          {"Francium", 87},     {"Radium", 88},       {"Actinium", 89},     {"Thorium", 90},
+            {"Protactinium", 91}, {"Uranium", 92},        {"Neptunium", 93},    {"Plutonium", 94},    {"Americium", 95},    {"Curium", 96},
+            {"Berkelium", 97},    {"Californium", 98},    {"Einsteinium", 99},  {"Fermium", 100},     {"Mendelevium", 101}, {"Nobelium", 102},
+            {"Lawrencium", 103},  {"Rutherfordium", 104}, {"Dubnium", 105},     {"Seaborgium", 106},  {"Bohrium", 107},     {"Hassium", 108},
+            {"Meitnerium", 109},  {"Darmstadtium", 110},  {"Roentgenium", 111}, {"Copernicium", 112}, {"Nihonium", 113},    {"Flerovium", 114},
+            {"Moscovium", 115},   {"Livermorium", 116},   {"Tennessine", 117},  {"Oganesson", 118}
+          };             
+
 };
 
 #endif
diff --git a/source/module_base/test/atom_in_test.cpp b/source/module_base/test/atom_in_test.cpp
@@ -29,4 +29,6 @@ TEST_F(atom_in_test, atomin)
 {   
     EXPECT_EQ(atom_in_test::a, 1);
     EXPECT_EQ(Atomin.atom_RCS["H"],0.603774);
+    EXPECT_EQ(Atomin.atom_symbol["H"],"Hydrogen");
+    EXPECT_EQ(Atomin.symbol_Z["Hydrogen"],1);
 }