From d88cc65c5573b229ba3f2fbb427778304f070177 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 19 Dec 2025 13:29:00 +0100 Subject: [PATCH] Remove flag __LIBGRPP --- CMakeLists.txt | 9 -- docs/getting-started/build-from-source.md | 1 - src/CMakeLists.txt | 89 +++++----- src/cp2k_info.F | 3 - src/libgrpp_integrals.F | 189 ++++------------------ tests/TEST_DIRS | 6 +- 6 files changed, 76 insertions(+), 221 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 7f2427c575..b3ad05aef6 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -128,7 +128,6 @@ option(CP2K_USE_DFTD4 "Enable DFTD4 support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_TBLITE "Enable TBLITE support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_FFTW3 "Enable FFTW3 support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_GREENX "Enable GreenX support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_GRPP "Enable GRPP support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_HDF5 "Enable HDF5 support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_LIBINT2 "Enable Libint2 support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_LIBTORCH "Enable LibTorch support" ${CP2K_USE_EVERYTHING}) @@ -1073,10 +1072,6 @@ if(CP2K_USE_DLAF) " - libraries: ${CP2K_DLAF_LINK_LIBRARIES}\n\n") endif() -if(CP2K_USE_GRPP) - message(" - GRPP\n") -endif() - if(CP2K_USE_TREXIO) message(" - TREXIO\n" " - include directories: ${CP2K_TREXIO_INCLUDE_DIRS}\n" @@ -1192,10 +1187,6 @@ if(NOT CP2K_USE_GREENX) message(" - GreenX") endif() -if(NOT CP2K_USE_GRPP) - message(" - GRPP") -endif() - message( "\n\n" # let below line separate "To run the regtests you need to run the following commands\n" diff --git a/docs/getting-started/build-from-source.md b/docs/getting-started/build-from-source.md index 83b07eeca4..3b80e4b0f4 100644 --- a/docs/getting-started/build-from-source.md +++ b/docs/getting-started/build-from-source.md @@ -43,4 +43,3 @@ cmake --build build -j 32 - `-DCP2K_USE_EVERYTHING=ON` Enables all dependencies. - `-DCP2K_ENABLE_CONSISTENCY_CHECKS=ON` Only used for [testing](https://dashboard.cp2k.org/archive/misc/index.html). -- `-DCP2K_USE_GRPP=ON` No used anymore. diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 0ff435b1d2..7f2cd6d7b8 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1432,45 +1432,47 @@ set(CP2K_GRID_SRCS_C grid/cpu/grid_cpu_task_list.c grid/grid_replay.c) -set(CP2K_GRPP_SRCS_C - grpp/grpp_angular_integrals.c - grpp/grpp_binomial.c - grpp/grpp_diff_gaussian.c - grpp/grpp_factorial.c - grpp/grpp_fortran.c - grpp/grpp_full_grpp_integrals.c - grpp/grpp.c - grpp/grpp_integrals_gradient.c - grpp/grpp_init_finalize.c - grpp/grpp_kinetic.c - grpp/grpp_lmatrix.c - grpp/grpp_momentum.c - grpp/grpp_norm_gaussian.c - grpp/grpp_nuclear_attraction.c - grpp/grpp_nuclear_models.c - grpp/grpp_outercore_integrals.c - grpp/grpp_overlap.c - grpp/grpp_overlap_gradient.c - grpp/grpp_parameters.c - grpp/grpp_potential.c - grpp/grpp_radial_type1_integral.c - grpp/grpp_radial_type2_integral.c - grpp/grpp_screening.c - grpp/grpp_shell.c - grpp/grpp_specfunc_bessel_table.c - grpp/grpp_specfunc_boys.c - grpp/grpp_specfunc_dawson.c - grpp/grpp_specfunc_fermi_sk.c - grpp/grpp_specfunc_gfun.c - grpp/grpp_specfunc_scaled_mod_sph_bessel.c - grpp/grpp_spherical_harmonics.c - grpp/grpp_spin_orbit_integrals.c - grpp/grpp_type1_integrals.c - grpp/grpp_type1_mcmurchie_davidson.c - grpp/grpp_type2_integrals.c - grpp/grpp_utils.c) +list( + APPEND + CP2K_SRCS_C + grpp/grpp_angular_integrals.c + grpp/grpp_binomial.c + grpp/grpp_diff_gaussian.c + grpp/grpp_factorial.c + grpp/grpp_fortran.c + grpp/grpp_full_grpp_integrals.c + grpp/grpp.c + grpp/grpp_integrals_gradient.c + grpp/grpp_init_finalize.c + grpp/grpp_kinetic.c + grpp/grpp_lmatrix.c + grpp/grpp_momentum.c + grpp/grpp_norm_gaussian.c + grpp/grpp_nuclear_attraction.c + grpp/grpp_nuclear_models.c + grpp/grpp_outercore_integrals.c + grpp/grpp_overlap.c + grpp/grpp_overlap_gradient.c + grpp/grpp_parameters.c + grpp/grpp_potential.c + grpp/grpp_radial_type1_integral.c + grpp/grpp_radial_type2_integral.c + grpp/grpp_screening.c + grpp/grpp_shell.c + grpp/grpp_specfunc_bessel_table.c + grpp/grpp_specfunc_boys.c + grpp/grpp_specfunc_dawson.c + grpp/grpp_specfunc_fermi_sk.c + grpp/grpp_specfunc_gfun.c + grpp/grpp_specfunc_scaled_mod_sph_bessel.c + grpp/grpp_spherical_harmonics.c + grpp/grpp_spin_orbit_integrals.c + grpp/grpp_type1_integrals.c + grpp/grpp_type1_mcmurchie_davidson.c + grpp/grpp_type2_integrals.c + grpp/grpp_utils.c) -set(CP2K_GRPP_SRCS_F grpp/libgrpp.F) +list(APPEND CP2K_SRCS_F grpp/libgrpp.F) set(CP2K_FPGA_SRC_C pw/fpga/fft_fpga.c pw/fpga/opencl_utils.c) set(CP2K_PW_SRCS_C pw/gpu/pw_gpu_internal.c) @@ -1555,10 +1557,6 @@ endif() list(APPEND CP2K_SRCS_C ${CP2K_DBM_SRCS_C} ${CP2K_GRID_SRCS_C}) -if(CP2K_USE_GRPP) - list(APPEND CP2K_SRCS_C ${CP2K_GRPP_SRCS_C}) - list(APPEND CP2K_SRCS_F ${CP2K_GRPP_SRCS_F}) -endif() # ############################################################################## # check that the files registered in CMakeLists.txt are all present and return # an error otherwise. cmake only runs this test nothing else below @@ -1566,12 +1564,12 @@ endif() if(CP2K_ENABLE_CONSISTENCY_CHECKS) cp2k_compare_src_with_list( - "${CP2K_FPGA_SRC_C};${CP2K_SRCS_C};${CP2K_MPIWRAP_SRCS_C};${CP2K_OFFLOAD_SRCS_C};${CP2K_DBM_SRCS_C};${CP2K_GRID_SRCS_C};${CP2K_PW_SRCS_C};${CP2K_DBM_SRCS_GPU_C};${CP2K_PROGS_C};${CP2K_GRPP_SRCS_C}" + "${CP2K_FPGA_SRC_C};${CP2K_SRCS_C};${CP2K_MPIWRAP_SRCS_C};${CP2K_OFFLOAD_SRCS_C};${CP2K_DBM_SRCS_C};${CP2K_GRID_SRCS_C};${CP2K_PW_SRCS_C};${CP2K_DBM_SRCS_GPU_C};${CP2K_PROGS_C}" "*.c" "${CP2K_EXCLUDED_SRCS_C}") cp2k_compare_src_with_list( - "${CP2K_GRPP_SRCS_F};${CP2K_SRCS_F};${CP2K_OFFLOAD_SRCS_F};${CP2K_PROGS_F}" - "*.F" "${CP2K_EXCLUDED_SRCS_F}") + "${CP2K_SRCS_F};${CP2K_OFFLOAD_SRCS_F};${CP2K_PROGS_F}" "*.F" + "${CP2K_EXCLUDED_SRCS_F}") cp2k_compare_src_with_list( "${CP2K_GRID_SRCS_GPU};${CP2K_GRID_SRCS_HIP};${CP2K_DBM_SRCS_GPU};${CP2K_PW_SRCS_GPU}" "*.cu" @@ -1788,7 +1786,6 @@ target_compile_definitions( $<$:__HDF5> $<$:__TREXIO> $<$:__GREENX> - $<$:__LIBGRPP> $<$,$>:__FFTW3> $<$:__LIBINT> $<$:__LIBTORCH> diff --git a/src/cp2k_info.F b/src/cp2k_info.F index edc16f0248..26598699c3 100644 --- a/src/cp2k_info.F +++ b/src/cp2k_info.F @@ -107,9 +107,6 @@ CONTAINS #if defined(__LIBXC) flags = TRIM(flags)//" libxc" #endif -#if defined(__LIBGRPP) - flags = TRIM(flags)//" libgrpp" -#endif #if defined(__PEXSI) flags = TRIM(flags)//" pexsi" #endif diff --git a/src/libgrpp_integrals.F b/src/libgrpp_integrals.F index 98ee53feda..404cdc0106 100644 --- a/src/libgrpp_integrals.F +++ b/src/libgrpp_integrals.F @@ -10,15 +10,17 @@ ! ************************************************************************************************** MODULE libgrpp_integrals - USE kinds, ONLY: dp - USE mathconstants, ONLY: pi - USE ai_derivatives, ONLY: dabdr_noscreen, adbdr, dabdr - USE orbital_pointers, ONLY: nco, & - ncoset -#if defined(__LIBGRPP) - USE libgrpp, ONLY: libgrpp_init, libgrpp_type1_integrals, libgrpp_type2_integrals, & - libgrpp_type1_integrals_gradient, libgrpp_type2_integrals_gradient -#endif + USE ai_derivatives, ONLY: adbdr,& + dabdr + USE kinds, ONLY: dp + USE libgrpp, ONLY: libgrpp_init,& + libgrpp_type1_integrals,& + libgrpp_type1_integrals_gradient,& + libgrpp_type2_integrals,& + libgrpp_type2_integrals_gradient + USE mathconstants, ONLY: pi + USE orbital_pointers, ONLY: nco,& + ncoset #include "./base/base_uses.f90" IMPLICIT NONE @@ -74,20 +76,18 @@ CONTAINS REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rab REAL(KIND=dp), INTENT(IN) :: dab REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac - REAL(KIND=dp), INTENT(IN) :: dac - REAL(KIND=dp), INTENT(IN) :: dbc + REAL(KIND=dp), INTENT(IN) :: dac, dbc REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: vab REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), & OPTIONAL :: pab REAL(KIND=dp), DIMENSION(3), INTENT(INOUT), & OPTIONAL :: force_a, force_b -#if defined(__LIBGRPP) INTEGER :: a_offset, a_start, b_offset, b_start, i, & ipgf, j, jpgf, li, lj, ncoa, ncob LOGICAL :: calc_forces - REAL(dp) :: expi, expj, normi, normj, prefi, prefj, & - zeti, zetj, mindist, fac_a, fac_b + REAL(dp) :: expi, expj, fac_a, fac_b, mindist, & + normi, normj, prefi, prefj, zeti, zetj REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp, tmpx, tmpy, tmpz REAL(dp), DIMENSION(3) :: ra, rb, rc @@ -238,36 +238,6 @@ CONTAINS END DO !jpgf END DO !ipgf -#else - - MARK_USED(la_max_set) - MARK_USED(la_min_set) - MARK_USED(npgfa) - MARK_USED(rpgfa) - MARK_USED(zeta) - MARK_USED(lb_max_set) - MARK_USED(lb_min_set) - MARK_USED(npgfb) - MARK_USED(rpgfb) - MARK_USED(zetb) - MARK_USED(npot_ecp) - MARK_USED(alpha_ecp) - MARK_USED(coeffs_ecp) - MARK_USED(nrpot_ecp) - MARK_USED(rpgfc) - MARK_USED(rab) - MARK_USED(dab) - MARK_USED(rac) - MARK_USED(dac) - MARK_USED(dbc) - MARK_USED(vab) - MARK_USED(pab) - MARK_USED(force_a) - MARK_USED(force_b) - - CPABORT("Please compile CP2K with libgrpp support for calculations with ECPs") -#endif - END SUBROUTINE libgrpp_local_integrals ! ************************************************************************************************** @@ -315,21 +285,19 @@ CONTAINS REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rab REAL(KIND=dp), INTENT(IN) :: dab REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac - REAL(KIND=dp), INTENT(IN) :: dac - REAL(KIND=dp), INTENT(IN) :: dbc + REAL(KIND=dp), INTENT(IN) :: dac, dbc REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: vab REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), & OPTIONAL :: pab REAL(KIND=dp), DIMENSION(3), INTENT(INOUT), & OPTIONAL :: force_a, force_b -#if defined(__LIBGRPP) INTEGER :: a_offset, a_start, b_offset, b_start, i, & ipgf, j, jpgf, li, lj, lk, ncoa, ncob LOGICAL :: calc_forces - REAL(dp) :: expi, expj, normi, normj, prefi, prefj, & - zeti, zetj, mindist, fac_a, fac_b - REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp, tmpx, tmpz, tmpy + REAL(dp) :: expi, expj, fac_a, fac_b, mindist, & + normi, normj, prefi, prefj, zeti, zetj + REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp, tmpx, tmpy, tmpz REAL(dp), DIMENSION(3) :: ra, rb, rc CALL libgrpp_init() @@ -484,38 +452,6 @@ CONTAINS END DO !jpgf END DO !ipgf - -#else - - MARK_USED(la_max_set) - MARK_USED(la_min_set) - MARK_USED(npgfa) - MARK_USED(rpgfa) - MARK_USED(zeta) - MARK_USED(lb_max_set) - MARK_USED(lb_min_set) - MARK_USED(npgfb) - MARK_USED(rpgfb) - MARK_USED(zetb) - MARK_USED(lmax_ecp) - MARK_USED(npot_ecp) - MARK_USED(alpha_ecp) - MARK_USED(coeffs_ecp) - MARK_USED(nrpot_ecp) - MARK_USED(rpgfc) - MARK_USED(rab) - MARK_USED(dab) - MARK_USED(rac) - MARK_USED(dac) - MARK_USED(dbc) - MARK_USED(vab) - MARK_USED(pab) - MARK_USED(force_a) - MARK_USED(force_b) - - CPABORT("Please compile CP2K with libgrpp support for calculations with ECPs") -#endif - END SUBROUTINE libgrpp_semilocal_integrals ! ************************************************************************************************** @@ -564,20 +500,19 @@ CONTAINS REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rab REAL(KIND=dp), INTENT(IN) :: dab REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac - REAL(KIND=dp), INTENT(IN) :: dac - REAL(KIND=dp), INTENT(IN) :: dbc + REAL(KIND=dp), INTENT(IN) :: dac, dbc REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: vab REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: pab REAL(KIND=dp), DIMENSION(3), INTENT(INOUT) :: force_a, force_b -#if defined(__LIBGRPP) - INTEGER :: a_offset, a_start, b_offset, b_start, i, & - ipgf, j, jpgf, li, lj, ncoa, ncob, a_offset_f, & - b_offset_f, a_start_f, b_start_f + INTEGER :: a_offset, a_offset_f, a_start, & + a_start_f, b_offset, b_offset_f, & + b_start, b_start_f, i, ipgf, j, jpgf, & + li, lj, ncoa, ncob REAL(dp) :: expi, expj, normi, normj, prefi, prefj, & zeti, zetj REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp - REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: vab_f, tmpx, tmpy, tmpz + REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: tmpx, tmpy, tmpz, vab_f REAL(dp), DIMENSION(3) :: ra, rb, rc CALL libgrpp_init() @@ -685,37 +620,6 @@ CONTAINS END DO END DO DEALLOCATE (tmpx, tmpy, tmpz) - -#else - - MARK_USED(la_max_set) - MARK_USED(la_min_set) - MARK_USED(npgfa) - MARK_USED(rpgfa) - MARK_USED(zeta) - MARK_USED(lb_max_set) - MARK_USED(lb_min_set) - MARK_USED(npgfb) - MARK_USED(rpgfb) - MARK_USED(zetb) - MARK_USED(npot_ecp) - MARK_USED(alpha_ecp) - MARK_USED(coeffs_ecp) - MARK_USED(nrpot_ecp) - MARK_USED(rpgfc) - MARK_USED(rab) - MARK_USED(dab) - MARK_USED(rac) - MARK_USED(dac) - MARK_USED(dbc) - MARK_USED(pab) - MARK_USED(vab) - MARK_USED(force_a) - MARK_USED(force_b) - - CPABORT("Please compile CP2K with libgrpp support for calculations with ECPs") -#endif - END SUBROUTINE libgrpp_local_forces_ref ! ************************************************************************************************** @@ -766,20 +670,19 @@ CONTAINS REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rab REAL(KIND=dp), INTENT(IN) :: dab REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac - REAL(KIND=dp), INTENT(IN) :: dac - REAL(KIND=dp), INTENT(IN) :: dbc + REAL(KIND=dp), INTENT(IN) :: dac, dbc REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: vab REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: pab REAL(KIND=dp), DIMENSION(3), INTENT(INOUT) :: force_a, force_b -#if defined(__LIBGRPP) - INTEGER :: a_offset, a_start, b_offset, b_start, i, & - ipgf, j, jpgf, li, lj, lk, ncoa, ncob, & - a_start_f, b_start_f, a_offset_f, b_offset_f + INTEGER :: a_offset, a_offset_f, a_start, & + a_start_f, b_offset, b_offset_f, & + b_start, b_start_f, i, ipgf, j, jpgf, & + li, lj, lk, ncoa, ncob REAL(dp) :: expi, expj, normi, normj, prefi, prefj, & zeti, zetj REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp - REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: vab_f, tmpx, tmpy, tmpz + REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: tmpx, tmpy, tmpz, vab_f REAL(dp), DIMENSION(3) :: ra, rb, rc CALL libgrpp_init() @@ -891,38 +794,6 @@ CONTAINS END DO END DO DEALLOCATE (tmpx, tmpy, tmpz) - -#else - - MARK_USED(la_max_set) - MARK_USED(la_min_set) - MARK_USED(npgfa) - MARK_USED(rpgfa) - MARK_USED(zeta) - MARK_USED(lb_max_set) - MARK_USED(lb_min_set) - MARK_USED(npgfb) - MARK_USED(rpgfb) - MARK_USED(zetb) - MARK_USED(lmax_ecp) - MARK_USED(npot_ecp) - MARK_USED(alpha_ecp) - MARK_USED(coeffs_ecp) - MARK_USED(nrpot_ecp) - MARK_USED(rpgfc) - MARK_USED(rab) - MARK_USED(dab) - MARK_USED(rac) - MARK_USED(dac) - MARK_USED(dbc) - MARK_USED(pab) - MARK_USED(vab) - MARK_USED(force_a) - MARK_USED(force_b) - - CPABORT("Please compile CP2K with libgrpp support for calculations with ECPs") -#endif - END SUBROUTINE libgrpp_semilocal_forces_ref END MODULE libgrpp_integrals diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 09a5eb6b28..aadc0a6f97 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -183,7 +183,7 @@ QS/regtest-lsroks libint !ifx QS/regtest-tddfpt-2 libint !ifx QS/regtest-hfx-block libint !ifx QS/regtest-stda-force-2 libint !ifx -QS/regtest-ecp-2 libgrpp +QS/regtest-ecp-2 QS/regtest-tddfpt-3 libint !ifx QS/regtest-dm-ls-scf-1 QS/regtest-ps-implicit-1-1 fftw3 @@ -244,7 +244,7 @@ QS/regtest-gpw-6-2 QS/regtest-dft-vdw-corr-4 libdftd4 QS/regtest-ps-implicit-2-3 QS/regtest-nmr-5 -QS/regtest-ecp libgrpp +QS/regtest-ecp QS/regtest-as-3 libint mpiranks%2==0 !ifx QS/regtest-gpw-7 mpiranks<4 QS/regtest-bse libint !ifx @@ -397,7 +397,7 @@ Fist/regtest-plumed2 plumed2 Fist/regtest-quip quip QS/regtest-eht-guess libdftd4 QS/regtest-trexio trexio -QS/regtest-trexio-2 trexio libgrpp +QS/regtest-trexio-2 trexio QS/regtest-rtbse-gxac libint greenx !ifx QS/regtest-cneo