From c20bdf430399dab12ca076312723a7e9050081ef Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Mon, 28 Aug 2023 22:38:15 +0000 Subject: [PATCH 1/2] MAINT: Close modules for fortdepend --- src/constants.f90 | 2 +- src/dirac.f90 | 2 +- src/energies.f90 | 2 +- src/fe.f90 | 2 +- src/feutils.f90 | 2 +- src/graphs.f90 | 2 +- src/graphs_potential.f90 | 2 +- src/hartree_screening.f90 | 2 +- src/lapack.f90 | 2 +- src/mesh.f90 | 2 +- src/mixings.f90 | 2 +- src/quadrature.f90 | 2 +- src/schroed_dirac_solver.f90 | 2 +- src/schroed_glob.f90 | 2 +- src/solvers.f90 | 2 +- src/states.f90 | 2 +- src/string_utils.f90 | 2 +- src/types.f90 | 2 +- src/xc.f90 | 2 +- 19 files changed, 19 insertions(+), 19 deletions(-) diff --git a/src/constants.f90 b/src/constants.f90 index 17733e3..6f02465 100644 --- a/src/constants.f90 +++ b/src/constants.f90 @@ -27,4 +27,4 @@ module constants real(dp), parameter :: c_2002 = 137.03599911_dp real(dp), parameter :: c_1998 = 137.03599976_dp real(dp), parameter :: c_1986 = 137.0359895_dp ! To compare with dftatom -end module +end module constants diff --git a/src/dirac.f90 b/src/dirac.f90 index 4c22964..7da826f 100644 --- a/src/dirac.f90 +++ b/src/dirac.f90 @@ -315,4 +315,4 @@ subroutine csolve_dirac(Z, p, xiq, wtq, xe, eps, Nq, Ne, nenergies, energies, & energies = energies2 end subroutine -end module +end module dirac diff --git a/src/energies.f90 b/src/energies.f90 index 4ae39d5..6b61d79 100644 --- a/src/energies.f90 +++ b/src/energies.f90 @@ -101,4 +101,4 @@ function get_hydrogen_energies(Z, no) result(E) end do end function -end module +end module energies diff --git a/src/fe.f90 b/src/fe.f90 index e08afd3..830350c 100644 --- a/src/fe.f90 +++ b/src/fe.f90 @@ -384,4 +384,4 @@ subroutine assemble_radial_dirac_SH(V, kappa, xin, xe, ib, xiq, wtq, xiq1, wtq1, end subroutine -end module +end module fe diff --git a/src/feutils.f90 b/src/feutils.f90 index 9ccdc3f..51783be 100644 --- a/src/feutils.f90 +++ b/src/feutils.f90 @@ -717,4 +717,4 @@ real(dp) function integrate2(xe, xiq, xiq_gj, wtq, wtq_gj, zeta, uq) result(r) end do end function -end module +end module feutils diff --git a/src/graphs.f90 b/src/graphs.f90 index 901bb71..61e217e 100644 --- a/src/graphs.f90 +++ b/src/graphs.f90 @@ -158,4 +158,4 @@ subroutine total_energy(Z, rmax, Ne, a, p, Nq, DOFs, Etot) end subroutine -end module +end module graphs diff --git a/src/graphs_potential.f90 b/src/graphs_potential.f90 index 478523b..12f0eef 100644 --- a/src/graphs_potential.f90 +++ b/src/graphs_potential.f90 @@ -170,4 +170,4 @@ subroutine run_convergence_potential(study_type, dirac_int, p_or_Ne, & close(u) end subroutine -end module +end module graphs_potential diff --git a/src/hartree_screening.f90 b/src/hartree_screening.f90 index 4e402af..d036da9 100644 --- a/src/hartree_screening.f90 +++ b/src/hartree_screening.f90 @@ -328,4 +328,4 @@ function hartree_potential_gj(p, xe, xiq, wtq, xiq1, wtq1, zeta, f0) result(uq) uq = Yq/xq end function -end module +end module hartree_screening diff --git a/src/lapack.f90 b/src/lapack.f90 index b3fba67..5d7008f 100644 --- a/src/lapack.f90 +++ b/src/lapack.f90 @@ -93,4 +93,4 @@ end subroutine DSTEQR contains -end module +end module lapack diff --git a/src/mesh.f90 b/src/mesh.f90 index 6d77aa1..e30ef91 100644 --- a/src/mesh.f90 +++ b/src/mesh.f90 @@ -195,4 +195,4 @@ subroutine meshgrid(x, y, x2, y2) y2 = spread(y, 2, size(x)) end subroutine -end module +end module mesh diff --git a/src/mixings.f90 b/src/mixings.f90 index 77bad4a..a59a6e3 100644 --- a/src/mixings.f90 +++ b/src/mixings.f90 @@ -228,4 +228,4 @@ subroutine mixing_pulay(g, integral, matvec, matmat, x0, nenergies, max_iter, & error stop "SCF didn't converge" end subroutine -end module +end module mixings diff --git a/src/quadrature.f90 b/src/quadrature.f90 index 76a8a6c..23f29ca 100644 --- a/src/quadrature.f90 +++ b/src/quadrature.f90 @@ -10439,4 +10439,4 @@ function lobatto_wts(n) lobatto_wts=w end function -end module +end module quadrature diff --git a/src/schroed_dirac_solver.f90 b/src/schroed_dirac_solver.f90 index d84c6a6..da68890 100644 --- a/src/schroed_dirac_solver.f90 +++ b/src/schroed_dirac_solver.f90 @@ -148,4 +148,4 @@ subroutine total_energy(Z, rmax, Ne, a, p, Nq, DOFs, alpha_int, dirac_int, & end if end subroutine total_energy -end module +end module schroed_dirac_solver diff --git a/src/schroed_glob.f90 b/src/schroed_glob.f90 index 8cf21d0..3f74f3c 100644 --- a/src/schroed_glob.f90 +++ b/src/schroed_glob.f90 @@ -325,4 +325,4 @@ subroutine csolve_schroed(Z, p, xiq, wtq, xe, eps, Nq, Ne, & energies = energies2 end subroutine -end module +end module schroed_glob diff --git a/src/solvers.f90 b/src/solvers.f90 index 3411945..08200ae 100644 --- a/src/solvers.f90 +++ b/src/solvers.f90 @@ -137,4 +137,4 @@ function solve_sym2(Am, bv, ipiv) result(c) end if end function -end module +end module solvers diff --git a/src/states.f90 b/src/states.f90 index 59ca593..146e089 100644 --- a/src/states.f90 +++ b/src/states.f90 @@ -882,4 +882,4 @@ integer(c_int) function get_num_atomic_states_nonrel(Z) bind(c) get_num_atomic_states_nonrel = get_atom_orb_nonrel(Z) end function -end module +end module states diff --git a/src/string_utils.f90 b/src/string_utils.f90 index b9d9925..1f727b4 100644 --- a/src/string_utils.f90 +++ b/src/string_utils.f90 @@ -58,4 +58,4 @@ pure function str_real_n(r, n) result(s) write(s, "(f0." // str_int(n) // ")") r end function -end module +end module string_utils diff --git a/src/types.f90 b/src/types.f90 index 01c7999..44ee7a1 100644 --- a/src/types.f90 +++ b/src/types.f90 @@ -20,4 +20,4 @@ module types complex(dp), pointer :: vec(:) => null() end type -end module +end module types diff --git a/src/xc.f90 b/src/xc.f90 index f3db2bd..4b1a9d1 100644 --- a/src/xc.f90 +++ b/src/xc.f90 @@ -216,4 +216,4 @@ elemental subroutine xc_pz2(n, Vxc) Vxc = Vx + Vc end subroutine -end module +end module xc From 3c72a77f4d171781b64c0f1049d08b6d1ce45f56 Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Mon, 28 Aug 2023 22:38:27 +0000 Subject: [PATCH 2/2] ENH: Add Makefile.dep --- Makefile | 14 +++ Makefile.dep | 203 +++++++++++++++++++++++++++++++++++++++++ app/conv.f90 | 2 +- app/conv_potential.f90 | 2 +- src/Makefile.dep | 119 ++++++++++++++++++++++++ 5 files changed, 338 insertions(+), 2 deletions(-) create mode 100644 Makefile create mode 100644 Makefile.dep create mode 100644 src/Makefile.dep diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..b783f0c --- /dev/null +++ b/Makefile @@ -0,0 +1,14 @@ +## +# featom +# +# @file +# @version 0.1 + +app/.f90.o: + $(FC) $(FFLAGS) -c $< +conv: conv.o + $(FC) $(FFLAGS) -o $@ $^ + +include Makefile.dep + +# end diff --git a/Makefile.dep b/Makefile.dep new file mode 100644 index 0000000..5902139 --- /dev/null +++ b/Makefile.dep @@ -0,0 +1,203 @@ +# This file is generated automatically. DO NOT EDIT! + +app/conv : \ + app/conv.o \ + src/constants.o \ + src/dirac.o \ + src/energies.o \ + src/fe.o \ + src/feutils.o \ + src/gjp_gw.o \ + src/graphs.o \ + src/hartree_screening.o \ + src/lapack.o \ + src/linalg.o \ + src/mesh.o \ + src/mixings.o \ + src/quadrature.o \ + src/schroed_glob.o \ + src/solvers.o \ + src/states.o \ + src/string_utils.o \ + src/types.o \ + src/xc.o + +app/conv_potential : \ + app/conv_potential.o \ + src/constants.o \ + src/dirac.o \ + src/energies.o \ + src/fe.o \ + src/feutils.o \ + src/gjp_gw.o \ + src/graphs_potential.o \ + src/hartree_screening.o \ + src/lapack.o \ + src/linalg.o \ + src/mesh.o \ + src/mixings.o \ + src/quadrature.o \ + src/schroed_dirac_solver.o \ + src/schroed_glob.o \ + src/solvers.o \ + src/states.o \ + src/string_utils.o \ + src/types.o \ + src/xc.o + +app/gpd_coulomb_schroed_nelements : \ + app/gpd_coulomb_schroed_nelements.o \ + src/constants.o \ + src/dirac.o \ + src/energies.o \ + src/fe.o \ + src/feutils.o \ + src/gjp_gw.o \ + src/graphs_potential.o \ + src/hartree_screening.o \ + src/lapack.o \ + src/linalg.o \ + src/mesh.o \ + src/mixings.o \ + src/quadrature.o \ + src/schroed_dirac_solver.o \ + src/schroed_glob.o \ + src/solvers.o \ + src/states.o \ + src/string_utils.o \ + src/types.o \ + src/xc.o + +src/main : \ + src/main.o + +src/conv.o : \ + src/graphs.o + +src/conv_potential.o : \ + src/graphs_potential.o + +src/gpd_coulomb_schroed_nelements.o : \ + src/graphs_potential.o + +src/main.o : + +src/Makefile.o : + +src/constants.o : \ + src/types.o + +src/dirac.o : \ + src/constants.o \ + src/energies.o \ + src/fe.o \ + src/feutils.o \ + src/gjp_gw.o \ + src/hartree_screening.o \ + src/linalg.o \ + src/mesh.o \ + src/mixings.o \ + src/states.o \ + src/types.o \ + src/xc.o + +src/energies.o : \ + src/constants.o \ + src/types.o + +src/fe.o : \ + src/constants.o \ + src/feutils.o \ + src/types.o + +src/feutils.o : \ + src/quadrature.o \ + src/solvers.o \ + src/types.o + +src/gjp_gw.o : \ + src/lapack.o \ + src/types.o + +src/graphs.o : \ + src/dirac.o \ + src/feutils.o \ + src/mesh.o \ + src/schroed_glob.o \ + src/string_utils.o \ + src/types.o + +src/graphs_potential.o : \ + src/dirac.o \ + src/fe.o \ + src/feutils.o \ + src/linalg.o \ + src/mesh.o \ + src/schroed_dirac_solver.o \ + src/schroed_glob.o \ + src/string_utils.o \ + src/types.o + +src/hartree_screening.o : \ + src/feutils.o \ + src/solvers.o \ + src/types.o + +src/lapack.o : + +src/linalg.o : \ + src/lapack.o \ + src/types.o + +src/mesh.o : \ + src/types.o + +src/mixings.o : \ + src/linalg.o \ + src/types.o + +src/quadrature.o : \ + src/types.o + +src/schroed_dirac_solver.o : \ + src/constants.o \ + src/dirac.o \ + src/fe.o \ + src/feutils.o \ + src/gjp_gw.o \ + src/linalg.o \ + src/mesh.o \ + src/schroed_glob.o \ + src/string_utils.o \ + src/types.o + +src/schroed_glob.o : \ + src/constants.o \ + src/energies.o \ + src/fe.o \ + src/feutils.o \ + src/hartree_screening.o \ + src/lapack.o \ + src/linalg.o \ + src/mesh.o \ + src/mixings.o \ + src/solvers.o \ + src/states.o \ + src/types.o \ + src/xc.o + +src/solvers.o : \ + src/lapack.o \ + src/types.o + +src/states.o : \ + src/types.o + +src/string_utils.o : \ + src/types.o + +src/types.o : + +src/xc.o : \ + src/constants.o \ + src/types.o diff --git a/app/conv.f90 b/app/conv.f90 index b611cb3..71d6a18 100644 --- a/app/conv.f90 +++ b/app/conv.f90 @@ -37,4 +37,4 @@ program conv call run_convergence(study_type, dirac_int, p_or_Ne, ".") -end program +end program conv diff --git a/app/conv_potential.f90 b/app/conv_potential.f90 index f687e8c..1cb3afb 100644 --- a/app/conv_potential.f90 +++ b/app/conv_potential.f90 @@ -48,4 +48,4 @@ program conv_potential call run_convergence_potential(study_type, dirac_int, p_or_Ne, & potential_type, alpha_int, ".") -end program +end program conv_potential diff --git a/src/Makefile.dep b/src/Makefile.dep new file mode 100644 index 0000000..bb2b3b6 --- /dev/null +++ b/src/Makefile.dep @@ -0,0 +1,119 @@ +# This file is generated automatically. DO NOT EDIT! + +constants.o : \ + types.o + +dirac.o : \ + constants.o \ + energies.o \ + fe.o \ + feutils.o \ + gjp_gw.o \ + hartree_screening.o \ + linalg.o \ + mesh.o \ + mixings.o \ + states.o \ + types.o \ + xc.o + +energies.o : \ + constants.o \ + types.o + +fe.o : \ + constants.o \ + feutils.o \ + types.o + +feutils.o : \ + quadrature.o \ + solvers.o \ + types.o + +gjp_gw.o : \ + lapack.o \ + types.o + +graphs.o : \ + dirac.o \ + feutils.o \ + mesh.o \ + schroed_glob.o \ + string_utils.o \ + types.o + +graphs_potential.o : \ + dirac.o \ + fe.o \ + feutils.o \ + linalg.o \ + mesh.o \ + schroed_dirac_solver.o \ + schroed_glob.o \ + string_utils.o \ + types.o + +hartree_screening.o : \ + feutils.o \ + solvers.o \ + types.o + +lapack.o : + +linalg.o : \ + lapack.o \ + types.o + +mesh.o : \ + types.o + +mixings.o : \ + linalg.o \ + types.o + +quadrature.o : \ + types.o + +schroed_dirac_solver.o : \ + constants.o \ + dirac.o \ + fe.o \ + feutils.o \ + gjp_gw.o \ + linalg.o \ + mesh.o \ + schroed_glob.o \ + string_utils.o \ + types.o + +schroed_glob.o : \ + constants.o \ + energies.o \ + fe.o \ + feutils.o \ + hartree_screening.o \ + lapack.o \ + linalg.o \ + mesh.o \ + mixings.o \ + solvers.o \ + states.o \ + types.o \ + xc.o + +solvers.o : \ + lapack.o \ + types.o + +states.o : \ + types.o + +string_utils.o : \ + types.o + +types.o : + +xc.o : \ + constants.o \ + types.o