Move ncoord and data to mctc-lib

app/test/gfn2-molmom.toml

@@ -8,7 +8,7 @@ format = 1
 wexp = 0.5000000000000000
 kpol = 2.0000000000000000
 enscale = 0.0200000000000000
-cn = "gfn"
+cn = "dexp"
 [hamiltonian.xtb.shell]
 ss = 1.8500000000000001
 pp = 2.2300000000000000

app/test/simple-xtb.toml

@@ -5,7 +5,7 @@ format = 1
 wexp = 5.0000000000000000E-01
 kpol = 2.0000000000000000E+00
 enscale = 2.0000000000000000E-02
-cn = "gfn"
+cn = "dexp"
 [hamiltonian.xtb.shell]
 ss = 1.8500000000000001E+00
 pp = 2.2300000000000000E+00

config/cmake/Findmctc-lib.cmake

@@ -16,8 +16,8 @@
 
 set(_lib "mctc-lib")
 set(_pkg "MCTCLIB")
-set(_url "https://github.com/grimme-lab/mctc-lib")
-set(_rev "v0.3.2")
+set(_url "https://github.com/thfroitzheim/mctc-lib")
+set(_rev "ncoord")
 
 if(NOT DEFINED "${_pkg}_FIND_METHOD")
   if(DEFINED "${PROJECT_NAME}-dependency-method")

fpm.toml

@@ -13,8 +13,8 @@ link = ["lapack", "blas"]
 auto-tests = false
 
 [dependencies]
-mctc-lib.git = "https://github.com/grimme-lab/mctc-lib"
-mctc-lib.tag = "v0.3.2"
+mctc-lib.git = "https://github.com/thfroitzheim/mctc-lib"
+mctc-lib.tag = "ncoord"
 multicharge.git = "https://github.com/grimme-lab/multicharge"
 multicharge.tag = "v0.3.0"
 dftd4.git = "https://github.com/dftd4/dftd4"

src/tblite/CMakeLists.txt

@@ -32,7 +32,6 @@ add_subdirectory("integral")
 add_subdirectory("io")
 add_subdirectory("lapack")
 add_subdirectory("mesh")
-add_subdirectory("ncoord")
 add_subdirectory("output")
 add_subdirectory("param")
 add_subdirectory("post_processing")
@@ -57,7 +56,6 @@ list(
   "${dir}/double_dictionary.f90"
   "${dir}/disp.f90"
   "${dir}/lapack.f90"
-  "${dir}/ncoord.f90"
   "${dir}/os.F90"
   "${dir}/param.f90"
   "${dir}/repulsion.f90"

src/tblite/ceh/ceh.f90

@@ -20,12 +20,12 @@
 module tblite_ceh_ceh
    use mctc_env, only : wp, error_type, fatal_error
    use mctc_io, only: structure_type
+   use mctc_ncoord, only : new_ncoord
    use tblite_basis_slater, only : slater_to_gauss
    use tblite_coulomb_charge, only : new_effective_coulomb, effective_coulomb, &
       & arithmetic_average
    use tblite_coulomb_thirdorder, only : new_onsite_thirdorder
    use tblite_basis_type, only : cgto_type, new_basis, basis_type
-   use tblite_ncoord, only : new_ncoord
    use tblite_output_format, only: format_string
    use tblite_integral_type, only : integral_type
    use tblite_xtb_spec, only : tb_h0spec
@@ -972,7 +972,7 @@ subroutine add_ncoord(calc, mol)
       type(structure_type), intent(in) :: mol
 
       call new_ncoord(calc%ncoord, mol, cn_type="erf", &
-      & rcov=ceh_cov_radii(mol%num))
+         & rcov=ceh_cov_radii(mol%num))
    end subroutine add_ncoord
 
 
@@ -983,7 +983,7 @@ subroutine add_ncoord_en(calc, mol)
       type(structure_type), intent(in) :: mol
 
       call new_ncoord(calc%ncoord_en, mol, cn_type="erf_en", &
-      & rcov=ceh_cov_radii(mol%num), en=pauling_en_ceh(mol%num))
+         & rcov=ceh_cov_radii(mol%num), en=pauling_en_ceh(mol%num))
    end subroutine add_ncoord_en
 
 

src/tblite/classical/halogen.f90

@@ -24,9 +24,9 @@
 module tblite_classical_halogen
    use mctc_env, only : wp
    use mctc_io, only : structure_type
+   use mctc_data_atomicrad, only : get_atomic_rad
    use tblite_container, only : container_cache
    use tblite_cutoff, only : get_lattice_points
-   use tblite_data_atomicrad, only : get_atomic_rad
    use tblite_repulsion_type, only : repulsion_type
    implicit none
    private

src/tblite/coulomb/multipole.f90

@@ -23,13 +23,13 @@ module tblite_coulomb_multipole
    use mctc_io, only : structure_type
    use mctc_io_math, only : matdet_3x3, matinv_3x3
    use mctc_io_constants, only : pi
+   use mctc_ncoord, only : new_ncoord, ncoord_type
    use tblite_blas, only : dot, gemv, symv, gemm
    use tblite_container_cache, only : container_cache
    use tblite_coulomb_cache, only : coulomb_cache
    use tblite_coulomb_ewald, only : get_dir_cutoff, get_rec_cutoff
    use tblite_coulomb_type, only : coulomb_type
    use tblite_cutoff, only : get_lattice_points
-   use tblite_ncoord_gfn, only : gfn_ncoord_type, new_gfn_ncoord
    use tblite_scf_potential, only : potential_type
    use tblite_wavefunction_type, only : wavefunction_type
    use tblite_wignerseitz, only : wignerseitz_cell
@@ -62,7 +62,7 @@ module tblite_coulomb_multipole
       real(wp), allocatable :: valence_cn(:)
 
       !> Coordination number container for multipolar damping radii
-      type(gfn_ncoord_type), allocatable :: ncoord
+      class(ncoord_type), allocatable :: ncoord
    contains
       !> Update cache from container
       procedure :: update
@@ -124,8 +124,7 @@ subroutine new_damped_multipole(self, mol, kdmp3, kdmp5, dkernel, qkernel, &
    self%rad = rad
    self%valence_cn = vcn
 
-   allocate(self%ncoord)
-   call new_gfn_ncoord(self%ncoord, mol)
+   call new_ncoord(self%ncoord, mol, "dexp")
 end subroutine new_damped_multipole
 
 

src/tblite/data.f90

@@ -22,11 +22,8 @@
 
 !> Proxy module for providing access to element data.
 module tblite_data
-   use tblite_data_atomicrad, only : get_atomic_rad
-   use tblite_data_covrad, only : get_covalent_rad
-   use tblite_data_paulingen, only : get_pauling_en
    use tblite_data_spin, only : get_spin_constant
    implicit none
 
-   public :: get_atomic_rad, get_covalent_rad, get_pauling_en, get_spin_constant
+   public :: get_spin_constant
 end module tblite_data

src/tblite/data/CMakeLists.txt

@@ -18,9 +18,6 @@ set(dir "${CMAKE_CURRENT_SOURCE_DIR}")
 
 list(
   APPEND srcs
-  "${dir}/atomicrad.f90"
-  "${dir}/covrad.f90"
-  "${dir}/paulingen.f90"
   "${dir}/spin.f90"
 )
 

src/tblite/data/meson.build

@@ -15,8 +15,5 @@
 # along with tblite.  If not, see <https://www.gnu.org/licenses/>.
 
 srcs += files(
-  'atomicrad.f90',
-  'covrad.f90',
-  'paulingen.f90',
   'spin.f90',
 )