SIRIUS: Add support for libvdwxc

cp2k · Sep 6, 2022 · eb97e8d · eb97e8d
1 parent 6a17118
commit eb97e8d
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Showing 6 changed files with 57 additions and 7 deletions.
diff --git a/INSTALL.md b/INSTALL.md
@@ -280,6 +280,7 @@ SIRIUS is a domain specific library for electronic structure calculations.
 
 - The code is available at <https://github.com/electronic-structure/SIRIUS>
 - For building CP2K with SIRIUS add `-D__SIRIUS` to DFLAGS.
+- Add `-D__LIBVDWXC` if support is activated in SIRIUS.
 - See <https://electronic-structure.github.io/SIRIUS-doc/> for more information.
 
 ### 2q. FPGA (optional, plane wave FFT calculations)

diff --git a/src/cp2k_info.F b/src/cp2k_info.F
@@ -238,6 +238,10 @@ FUNCTION cp2k_flags() RESULT(flags)
       flags = TRIM(flags)//" spla_gemm_offloading"
 #endif
 
+#if defined(__LIBVDWXC)
+      flags = TRIM(flags)//" libvdwxc"
+#endif
+
    END FUNCTION cp2k_flags
 
 ! **************************************************************************************************

diff --git a/src/input_cp2k_pwdft.F b/src/input_cp2k_pwdft.F
@@ -43,6 +43,7 @@ MODULE input_cp2k_pwdft
                                  medium_print_level, &
                                  silent_print_level
    USE kinds, ONLY: dp
+   USE string_utilities, ONLY: s2a
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -53,6 +54,11 @@ MODULE input_cp2k_pwdft
 
    PUBLIC :: create_pwdft_section
 
+   INTEGER, PARAMETER, PUBLIC :: SIRIUS_NO_VDW = -1
+   INTEGER, PARAMETER, PUBLIC :: SIRIUS_FUNC_VDWDF = 1
+   INTEGER, PARAMETER, PUBLIC :: SIRIUS_FUNC_VDWDF2 = 2
+   INTEGER, PARAMETER, PUBLIC :: SIRIUS_FUNC_VDWDFCX = 3
+
 CONTAINS
 
 #if defined(__SIRIUS)
@@ -166,7 +172,26 @@ SUBROUTINE fill_in_section(section, section_name)
       ALLOCATE (ivec(1:16))
       ALLOCATE (rvec(1:16))
       ALLOCATE (lvec(1:16))
+
+#ifdef __LIBVDWXC
+      IF (section_name == "parameters") THEN
+         NULLIFY (keyword)
+         CALL keyword_create(keyword, __LOCATION__, name="VDW_FUNCTIONAL", &
+                             description="Select the Van der Walls functionals corrections type", &
+                             default_i_val=SIRIUS_NO_VDW, &
+                             enum_i_vals=(/SIRIUS_NO_VDW, SIRIUS_FUNC_VDWDF, SIRIUS_FUNC_VDWDF2, SIRIUS_FUNC_VDWDFCX/), &
+                             enum_c_vals=s2a("NONE", "FUNC_VDWDF", "FUNC_VDWDF2", "FUNC_VDWDFCX"), &
+                             enum_desc=s2a("No VdW correction", &
+                                           "FUNC_VDWDF", &
+                                           "FUNC_VDWDF2", &
+                                           "FUNC_VDWDFCX"))
+         CALL section_add_keyword(section, keyword)
+         CALL keyword_release(keyword)
+      END IF
+#endif
+
       CALL sirius_option_get_section_length(section_name, length)
+
       DO i = 1, length
          NULLIFY (keyword)
          name = ''

diff --git a/src/pwdft_environment.F b/src/pwdft_environment.F
@@ -191,7 +191,7 @@ SUBROUTINE pwdft_init(pwdft_env, root_section, para_env, force_env_section, subs
       CALL cp_sirius_create_env(pwdft_env)
 
       IF (iw > 0) THEN
-         WRITE (iw, '(A)') "SIRIUS INIT: FINISHED"
+         WRITE (iw, '(A)') "SIRIUS| INIT: FINISHED"
       END IF
       IF (iw > 0) CALL m_flush(iw)
 
@@ -235,7 +235,7 @@ SUBROUTINE pwdft_calc_energy_force(pwdft_env, calculate_forces, calculate_stress
       ! Sirius initialization
       CALL cp_sirius_update_context(pwdft_env)
       IF (iw > 0) THEN
-         WRITE (iw, '(A)') "SIRIUS UPDATE CONTEXT : FINISHED"
+         WRITE (iw, '(A)') "SIRIUS| UPDATE CONTEXT : FINISHED"
       END IF
       IF (iw > 0) CALL m_flush(iw)
 

diff --git a/src/sirius_interface.F b/src/sirius_interface.F
@@ -35,6 +35,9 @@ MODULE sirius_interface
    USE cp_para_types,                   ONLY: cp_para_env_type
    USE external_potential_types,        ONLY: gth_potential_type
    USE input_constants,                 ONLY: do_gapw_log
+   USE input_cp2k_pwdft,                ONLY: SIRIUS_FUNC_VDWDF,&
+                                              SIRIUS_FUNC_VDWDF2,&
+                                              SIRIUS_FUNC_VDWDFCX
    USE input_section_types,             ONLY: section_vals_get,&
                                               section_vals_get_subs_vals,&
                                               section_vals_get_subs_vals2,&
@@ -127,7 +130,7 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
       CHARACTER(len=default_string_length)               :: label
       INTEGER                                            :: i, iatom, ibeta, ifun, ikind, iwf, j, l, &
                                                             n, natom, nbeta, nkind, nmesh, &
-                                                            num_mag_dims, sirius_mpi_comm
+                                                            num_mag_dims, sirius_mpi_comm, vdw_func
       INTEGER, DIMENSION(:), POINTER                     :: mpi_grid_dims
       INTEGER(KIND=C_INT), DIMENSION(3)                  :: k_grid, k_shift
       INTEGER, DIMENSION(:), POINTER                     :: kk
@@ -185,7 +188,7 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
          END DO
       END IF
 
-!     import control section
+      !     import control section
       pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "control")
       IF (ASSOCIATED(pwdft_sub_section)) THEN
          CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "control")
@@ -194,6 +197,7 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
 
 !     import parameters section
       pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "parameters")
+
       IF (ASSOCIATED(pwdft_sub_section)) THEN
          CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "parameters")
          CALL section_vals_val_get(pwdft_sub_section, "ngridk", i_vals=kk)
@@ -208,6 +212,22 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
          CALL section_vals_val_get(pwdft_sub_section, "num_mag_dims", i_val=num_mag_dims)
          CALL section_vals_val_get(pwdft_sub_section, "use_symmetry", l_val=use_symmetry)
          CALL section_vals_val_get(pwdft_sub_section, "so_correction", l_val=use_so)
+
+! now check if van der walls corrections are needed
+         vdw_func = -1
+#ifdef __LIBVDWXC
+         CALL section_vals_val_get(pwdft_sub_section, "vdw_functional", i_val=vdw_func)
+         SELECT CASE (vdw_func)
+         CASE (SIRIUS_FUNC_VDWDF)
+            CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF")
+         CASE (SIRIUS_FUNC_VDWDF2)
+            CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF2")
+         CASE (SIRIUS_FUNC_VDWDFCX)
+            CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF2")
+         CASE default
+         END SELECT
+#endif
+
       END IF
 
 !     import mixer section
@@ -250,7 +270,7 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
       CALL sirius_set_lattice_vectors(sctx, a1(1), a2(1), a3(1))
 
       IF (use_ref_cell) THEN
-         CPWARN("The specified CELL_REF will be ignored for PW_DFT calculations")
+         CPWARN("SIRIUS| The specified CELL_REF will be ignored for PW_DFT calculations")
       END IF
 
 ! set up the atomic type definitions

diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh
@@ -782,8 +782,8 @@ if [ "${with_sirius}" = "__INSTALL__" ]; then
   [ "${with_fftw}" = "__DONTUSE__" ] && with_fftw="__INSTALL__"
   [ "${with_spglib}" = "__DONTUSE__" ] && with_spglib="__INSTALL__"
   [ "${with_hdf5}" = "__DONTUSE__" ] && with_hdf5="__INSTALL__"
-#  [ "${with_libvdwxc}" = "__DONTUSE__" ] && with_libvdwxc="__INSTALL__"
-#  [ "${with_cosma}" = "__DONTUSE__" ] && with_cosma="__INSTALL__"
+  [ "${with_libvdwxc}" = "__DONTUSE__" ] && with_libvdwxc="__INSTALL__"
+  [ "${with_cosma}" = "__DONTUSE__" ] && with_cosma="__INSTALL__"
 fi
 
 if [ "${with_plumed}" = "__INSTALL__" ]; then