PWDFT: Print the band gap and total energy

src/force_env_methods.F

@@ -205,7 +205,7 @@ CONTAINS
                                                             print_scine
       LOGICAL :: calculate_forces, calculate_stress_tensor, energy_consistency, eval_ef, &
          linres_run, my_skip, print_components
-      REAL(KIND=dp)                                      :: checksum, e_pot, sum_energy, &
+      REAL(KIND=dp)                                      :: checksum, e_gap, e_pot, sum_energy, &
                                                             sum_pv_virial, sum_stress_tensor
       REAL(KIND=dp), DIMENSION(3)                        :: grand_total_force, total_force
       REAL(KIND=dp), DIMENSION(3, 3)                     :: atomic_stress_tensor, diff_stress_tensor
@@ -227,6 +227,8 @@ CONTAINS
       calculate_forces = .TRUE.
       energy_consistency = .FALSE.
       linres_run = .FALSE.
+      e_gap = -1.0_dp
+
       IF (PRESENT(eval_energy_forces)) eval_ef = eval_energy_forces
       IF (PRESENT(skip_external_control)) my_skip = skip_external_control
       IF (PRESENT(calc_force)) calculate_forces = calc_force
@@ -259,6 +261,7 @@ CONTAINS
             ELSE
                CALL pwdft_calc_energy_force(force_env%pwdft_env, calculate_forces, .FALSE.)
             END IF
+            e_gap = force_env%pwdft_env%energy%band_gap
          CASE (use_eip_force)
             IF (force_env%eip_env%eip_model == use_lenosky_eip) THEN
                CALL eip_lenosky(force_env%eip_env)
@@ -332,6 +335,10 @@ CONTAINS
       IF (output_unit > 0) THEN
          WRITE (output_unit, '(/,T2,"ENERGY| Total FORCE_EVAL ( ",A," ) energy [a.u.]: ",T55,F26.15)') &
             ADJUSTR(TRIM(use_prog_name(force_env%in_use))), e_pot
+         IF (e_gap .GT. -.1_dp) THEN
+            WRITE (output_unit, '(/,T2,"ENERGY| Total FORCE_EVAL ( ",A," ) gap [a.u.]: ",T55,F26.15)') &
+               ADJUSTR(TRIM(use_prog_name(force_env%in_use))), e_gap
+         END IF
       END IF
       CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
                                         "PRINT%PROGRAM_RUN_INFO")

src/pwdft_environment_types.F

@@ -54,6 +54,7 @@ MODULE pwdft_environment_types
 ! **************************************************************************************************
    TYPE pwdft_energy_type
       REAL(KIND=dp)                                    :: etotal = 0.0_dp
+      REAL(KIND=dp)                                    :: band_gap = -1.0_dp
    END TYPE pwdft_energy_type
 
 ! **************************************************************************************************

src/sirius_interface.F

@@ -690,6 +690,10 @@ CONTAINS
       CALL pwdft_env_get(pwdft_env=pwdft_env, energy=energy)
       etotal = 0.0_C_DOUBLE
 
+      CALL sirius_get_energy(gs_handler, 'band-gap', etotal)
+      energy%band_gap = etotal
+
+      etotal = 0.0_C_DOUBLE
       CALL sirius_get_energy(gs_handler, 'total', etotal)
       energy%etotal = etotal
 

tests/TEST_TYPES

@@ -83,7 +83,7 @@ HOMO SCF Cycle:     4!9
 DEBUG| Sum of differences:!5
 1\[\ \ \ 1\]\ -\ 2\[\ \ \ 1\]!7
 Ionization potential of the excited atom:!7
-( SIRIUS ) !9
+Total FORCE_EVAL ( SIRIUS ) energy!9
 DIPOLE : CheckSum  =!5
 POLAR : CheckSum  =!5
 XAS excitation energy (eV): !7

tools/toolchain/scripts/stage8/install_sirius.sh

@@ -6,8 +6,8 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-sirius_ver="7.4.3"
-sirius_sha256="015679a60a39fa750c5d1bd8fb1ce73945524bef561270d8a171ea2fd4687fec"
+sirius_ver="7.5.2"
+sirius_sha256="9ae01935578532c84f1d0d673dbbcdd490e26be22efa6c4acf7129f9dc1a0c60"
 
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
@@ -160,8 +160,8 @@ case "$with_sirius" in
         -DCMAKE_Fortran_COMPILER="${MPIFC}" \
         -DCMAKE_VERBOSE_MAKEFILE=ON \
         -DBUILD_SHARED_LIBS=OFF \
-        -DUSE_MEMORY_POOL=OFF \
-        -DUSE_ELPA=OFF \
+        -DSIRIUS_USE_MEMORY_POOL=OFF \
+        -DSIRIUS_USE_ELPA=OFF \
         ${EXTRA_CMAKE_FLAGS} .. \
         > cmake.log 2>&1 || tail -n ${LOG_LINES} cmake.log
 
@@ -185,10 +185,10 @@ case "$with_sirius" in
           -DCMAKE_CXX_FLAGS_RELEASE="${SIRIUS_OPT}" \
           -DCMAKE_CXX_FLAGS_RELWITHDEBINFO="${SIRIUS_DBG}" \
           -DCMAKE_CUDA_FLAGS="-std=c++14 -allow-unsupported-compiler" \
-          -DUSE_CUDA=ON \
-          -DUSE_ELPA=OFF \
+          -DSIRIUS_USE_CUDA=ON \
+          -DSIRIUS_USE_ELPA=OFF \
           -DGPU_MODEL=P100 \
-          -DUSE_MEMORY_POOL=OFF \
+          -DSIRIUS_USE_MEMORY_POOL=OFF \
           -DBUILD_SHARED_LIBS=OFF \
           -DCMAKE_CXX_COMPILER="${MPICXX}" \
           -DCMAKE_C_COMPILER="${MPICC}" \