mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 21:55:16 -04:00
Remove flag __LIBGRPP
This commit is contained in:
Ole Schütt
Ole Schütt
parent
449fa423b8
commit
d88cc65c55
6 changed files with 76 additions and 221 deletions
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@ -128,7 +128,6 @@ option(CP2K_USE_DFTD4 "Enable DFTD4 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_TBLITE "Enable TBLITE support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_FFTW3 "Enable FFTW3 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_GREENX "Enable GreenX support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_GRPP "Enable GRPP support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_HDF5 "Enable HDF5 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_LIBINT2 "Enable Libint2 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_LIBTORCH "Enable LibTorch support" ${CP2K_USE_EVERYTHING})
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@ -1073,10 +1072,6 @@ if(CP2K_USE_DLAF)
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" - libraries: ${CP2K_DLAF_LINK_LIBRARIES}\n\n")
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endif()
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if(CP2K_USE_GRPP)
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message(" - GRPP\n")
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endif()
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if(CP2K_USE_TREXIO)
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message(" - TREXIO\n"
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" - include directories: ${CP2K_TREXIO_INCLUDE_DIRS}\n"
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@ -1192,10 +1187,6 @@ if(NOT CP2K_USE_GREENX)
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message(" - GreenX")
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endif()
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if(NOT CP2K_USE_GRPP)
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message(" - GRPP")
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endif()
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message(
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"\n\n" # let below line separate
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"To run the regtests you need to run the following commands\n"
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@ -43,4 +43,3 @@ cmake --build build -j 32
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- `-DCP2K_USE_EVERYTHING=ON` Enables all dependencies.
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- `-DCP2K_ENABLE_CONSISTENCY_CHECKS=ON` Only used for
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[testing](https://dashboard.cp2k.org/archive/misc/index.html).
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- `-DCP2K_USE_GRPP=ON` No used anymore.
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@ -1432,45 +1432,47 @@ set(CP2K_GRID_SRCS_C
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grid/cpu/grid_cpu_task_list.c
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grid/grid_replay.c)
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set(CP2K_GRPP_SRCS_C
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grpp/grpp_angular_integrals.c
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grpp/grpp_binomial.c
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grpp/grpp_diff_gaussian.c
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grpp/grpp_factorial.c
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grpp/grpp_fortran.c
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grpp/grpp_full_grpp_integrals.c
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grpp/grpp.c
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grpp/grpp_integrals_gradient.c
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grpp/grpp_init_finalize.c
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grpp/grpp_kinetic.c
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grpp/grpp_lmatrix.c
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grpp/grpp_momentum.c
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grpp/grpp_norm_gaussian.c
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grpp/grpp_nuclear_attraction.c
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grpp/grpp_nuclear_models.c
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grpp/grpp_outercore_integrals.c
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grpp/grpp_overlap.c
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grpp/grpp_overlap_gradient.c
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grpp/grpp_parameters.c
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grpp/grpp_potential.c
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grpp/grpp_radial_type1_integral.c
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grpp/grpp_radial_type2_integral.c
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grpp/grpp_screening.c
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grpp/grpp_shell.c
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grpp/grpp_specfunc_bessel_table.c
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grpp/grpp_specfunc_boys.c
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grpp/grpp_specfunc_dawson.c
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grpp/grpp_specfunc_fermi_sk.c
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grpp/grpp_specfunc_gfun.c
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grpp/grpp_specfunc_scaled_mod_sph_bessel.c
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grpp/grpp_spherical_harmonics.c
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grpp/grpp_spin_orbit_integrals.c
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grpp/grpp_type1_integrals.c
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grpp/grpp_type1_mcmurchie_davidson.c
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grpp/grpp_type2_integrals.c
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grpp/grpp_utils.c)
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list(
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APPEND
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CP2K_SRCS_C
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grpp/grpp_angular_integrals.c
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grpp/grpp_binomial.c
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grpp/grpp_diff_gaussian.c
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grpp/grpp_factorial.c
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grpp/grpp_fortran.c
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grpp/grpp_full_grpp_integrals.c
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grpp/grpp.c
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grpp/grpp_integrals_gradient.c
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grpp/grpp_init_finalize.c
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grpp/grpp_kinetic.c
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grpp/grpp_lmatrix.c
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grpp/grpp_momentum.c
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grpp/grpp_norm_gaussian.c
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grpp/grpp_nuclear_attraction.c
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grpp/grpp_nuclear_models.c
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grpp/grpp_outercore_integrals.c
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grpp/grpp_overlap.c
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grpp/grpp_overlap_gradient.c
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grpp/grpp_parameters.c
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grpp/grpp_potential.c
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grpp/grpp_radial_type1_integral.c
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grpp/grpp_radial_type2_integral.c
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grpp/grpp_screening.c
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grpp/grpp_shell.c
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grpp/grpp_specfunc_bessel_table.c
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grpp/grpp_specfunc_boys.c
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grpp/grpp_specfunc_dawson.c
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grpp/grpp_specfunc_fermi_sk.c
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grpp/grpp_specfunc_gfun.c
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grpp/grpp_specfunc_scaled_mod_sph_bessel.c
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grpp/grpp_spherical_harmonics.c
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grpp/grpp_spin_orbit_integrals.c
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grpp/grpp_type1_integrals.c
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grpp/grpp_type1_mcmurchie_davidson.c
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grpp/grpp_type2_integrals.c
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grpp/grpp_utils.c)
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set(CP2K_GRPP_SRCS_F grpp/libgrpp.F)
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list(APPEND CP2K_SRCS_F grpp/libgrpp.F)
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set(CP2K_FPGA_SRC_C pw/fpga/fft_fpga.c pw/fpga/opencl_utils.c)
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set(CP2K_PW_SRCS_C pw/gpu/pw_gpu_internal.c)
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@ -1555,10 +1557,6 @@ endif()
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list(APPEND CP2K_SRCS_C ${CP2K_DBM_SRCS_C} ${CP2K_GRID_SRCS_C})
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if(CP2K_USE_GRPP)
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list(APPEND CP2K_SRCS_C ${CP2K_GRPP_SRCS_C})
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list(APPEND CP2K_SRCS_F ${CP2K_GRPP_SRCS_F})
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endif()
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# ##############################################################################
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# check that the files registered in CMakeLists.txt are all present and return
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# an error otherwise. cmake only runs this test nothing else below
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@ -1566,12 +1564,12 @@ endif()
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if(CP2K_ENABLE_CONSISTENCY_CHECKS)
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cp2k_compare_src_with_list(
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"${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};${CP2K_GRPP_SRCS_C}"
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"${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}"
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"*.c"
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"${CP2K_EXCLUDED_SRCS_C}")
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cp2k_compare_src_with_list(
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"${CP2K_GRPP_SRCS_F};${CP2K_SRCS_F};${CP2K_OFFLOAD_SRCS_F};${CP2K_PROGS_F}"
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"*.F" "${CP2K_EXCLUDED_SRCS_F}")
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"${CP2K_SRCS_F};${CP2K_OFFLOAD_SRCS_F};${CP2K_PROGS_F}" "*.F"
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"${CP2K_EXCLUDED_SRCS_F}")
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cp2k_compare_src_with_list(
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"${CP2K_GRID_SRCS_GPU};${CP2K_GRID_SRCS_HIP};${CP2K_DBM_SRCS_GPU};${CP2K_PW_SRCS_GPU}"
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"*.cu"
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@ -1788,7 +1786,6 @@ target_compile_definitions(
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$<$<BOOL:${CP2K_USE_HDF5}>:__HDF5>
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$<$<BOOL:${CP2K_USE_TREXIO}>:__TREXIO>
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$<$<BOOL:${CP2K_USE_GREENX}>:__GREENX>
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$<$<BOOL:${CP2K_USE_GRPP}>:__LIBGRPP>
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$<$<OR:$<BOOL:${CP2K_USE_FFTW3_}>,$<BOOL:${CP2K_USE_FFTW3_MKL_}>>:__FFTW3>
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$<$<BOOL:${CP2K_USE_LIBINT2}>:__LIBINT>
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$<$<BOOL:${CP2K_USE_LIBTORCH}>:__LIBTORCH>
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@ -107,9 +107,6 @@ CONTAINS
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#if defined(__LIBXC)
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flags = TRIM(flags)//" libxc"
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#endif
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#if defined(__LIBGRPP)
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flags = TRIM(flags)//" libgrpp"
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#endif
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#if defined(__PEXSI)
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flags = TRIM(flags)//" pexsi"
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#endif
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@ -10,15 +10,17 @@
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! **************************************************************************************************
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MODULE libgrpp_integrals
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USE kinds, ONLY: dp
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USE mathconstants, ONLY: pi
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USE ai_derivatives, ONLY: dabdr_noscreen, adbdr, dabdr
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USE orbital_pointers, ONLY: nco, &
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ncoset
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#if defined(__LIBGRPP)
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USE libgrpp, ONLY: libgrpp_init, libgrpp_type1_integrals, libgrpp_type2_integrals, &
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libgrpp_type1_integrals_gradient, libgrpp_type2_integrals_gradient
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#endif
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USE ai_derivatives, ONLY: adbdr,&
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dabdr
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USE kinds, ONLY: dp
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USE libgrpp, ONLY: libgrpp_init,&
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libgrpp_type1_integrals,&
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libgrpp_type1_integrals_gradient,&
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libgrpp_type2_integrals,&
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libgrpp_type2_integrals_gradient
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USE mathconstants, ONLY: pi
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USE orbital_pointers, ONLY: nco,&
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ncoset
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#include "./base/base_uses.f90"
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IMPLICIT NONE
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@ -74,20 +76,18 @@ CONTAINS
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REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rab
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REAL(KIND=dp), INTENT(IN) :: dab
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REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac
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REAL(KIND=dp), INTENT(IN) :: dac
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REAL(KIND=dp), INTENT(IN) :: dbc
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REAL(KIND=dp), INTENT(IN) :: dac, dbc
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REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: vab
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REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
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OPTIONAL :: pab
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REAL(KIND=dp), DIMENSION(3), INTENT(INOUT), &
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OPTIONAL :: force_a, force_b
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#if defined(__LIBGRPP)
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INTEGER :: a_offset, a_start, b_offset, b_start, i, &
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ipgf, j, jpgf, li, lj, ncoa, ncob
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LOGICAL :: calc_forces
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REAL(dp) :: expi, expj, normi, normj, prefi, prefj, &
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zeti, zetj, mindist, fac_a, fac_b
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REAL(dp) :: expi, expj, fac_a, fac_b, mindist, &
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normi, normj, prefi, prefj, zeti, zetj
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REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp, tmpx, tmpy, tmpz
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REAL(dp), DIMENSION(3) :: ra, rb, rc
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@ -238,36 +238,6 @@ CONTAINS
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END DO !jpgf
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END DO !ipgf
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#else
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MARK_USED(la_max_set)
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MARK_USED(la_min_set)
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MARK_USED(npgfa)
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MARK_USED(rpgfa)
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MARK_USED(zeta)
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MARK_USED(lb_max_set)
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MARK_USED(lb_min_set)
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MARK_USED(npgfb)
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MARK_USED(rpgfb)
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MARK_USED(zetb)
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MARK_USED(npot_ecp)
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MARK_USED(alpha_ecp)
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MARK_USED(coeffs_ecp)
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MARK_USED(nrpot_ecp)
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MARK_USED(rpgfc)
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MARK_USED(rab)
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MARK_USED(dab)
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MARK_USED(rac)
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MARK_USED(dac)
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MARK_USED(dbc)
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MARK_USED(vab)
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MARK_USED(pab)
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MARK_USED(force_a)
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MARK_USED(force_b)
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CPABORT("Please compile CP2K with libgrpp support for calculations with ECPs")
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#endif
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END SUBROUTINE libgrpp_local_integrals
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! **************************************************************************************************
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@ -315,21 +285,19 @@ CONTAINS
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REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rab
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REAL(KIND=dp), INTENT(IN) :: dab
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REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac
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REAL(KIND=dp), INTENT(IN) :: dac
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REAL(KIND=dp), INTENT(IN) :: dbc
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REAL(KIND=dp), INTENT(IN) :: dac, dbc
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REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: vab
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REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
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OPTIONAL :: pab
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REAL(KIND=dp), DIMENSION(3), INTENT(INOUT), &
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OPTIONAL :: force_a, force_b
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#if defined(__LIBGRPP)
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INTEGER :: a_offset, a_start, b_offset, b_start, i, &
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ipgf, j, jpgf, li, lj, lk, ncoa, ncob
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LOGICAL :: calc_forces
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REAL(dp) :: expi, expj, normi, normj, prefi, prefj, &
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zeti, zetj, mindist, fac_a, fac_b
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REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp, tmpx, tmpz, tmpy
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REAL(dp) :: expi, expj, fac_a, fac_b, mindist, &
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normi, normj, prefi, prefj, zeti, zetj
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REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp, tmpx, tmpy, tmpz
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REAL(dp), DIMENSION(3) :: ra, rb, rc
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CALL libgrpp_init()
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@ -484,38 +452,6 @@ CONTAINS
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END DO !jpgf
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END DO !ipgf
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#else
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MARK_USED(la_max_set)
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MARK_USED(la_min_set)
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MARK_USED(npgfa)
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MARK_USED(rpgfa)
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MARK_USED(zeta)
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MARK_USED(lb_max_set)
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MARK_USED(lb_min_set)
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MARK_USED(npgfb)
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MARK_USED(rpgfb)
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MARK_USED(zetb)
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MARK_USED(lmax_ecp)
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MARK_USED(npot_ecp)
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MARK_USED(alpha_ecp)
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MARK_USED(coeffs_ecp)
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MARK_USED(nrpot_ecp)
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MARK_USED(rpgfc)
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MARK_USED(rab)
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MARK_USED(dab)
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MARK_USED(rac)
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MARK_USED(dac)
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MARK_USED(dbc)
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MARK_USED(vab)
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MARK_USED(pab)
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MARK_USED(force_a)
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MARK_USED(force_b)
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CPABORT("Please compile CP2K with libgrpp support for calculations with ECPs")
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#endif
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END SUBROUTINE libgrpp_semilocal_integrals
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! **************************************************************************************************
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@ -564,20 +500,19 @@ CONTAINS
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REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rab
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REAL(KIND=dp), INTENT(IN) :: dab
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REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac
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REAL(KIND=dp), INTENT(IN) :: dac
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REAL(KIND=dp), INTENT(IN) :: dbc
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REAL(KIND=dp), INTENT(IN) :: dac, dbc
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REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: vab
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REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: pab
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REAL(KIND=dp), DIMENSION(3), INTENT(INOUT) :: force_a, force_b
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#if defined(__LIBGRPP)
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INTEGER :: a_offset, a_start, b_offset, b_start, i, &
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ipgf, j, jpgf, li, lj, ncoa, ncob, a_offset_f, &
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b_offset_f, a_start_f, b_start_f
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INTEGER :: a_offset, a_offset_f, a_start, &
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a_start_f, b_offset, b_offset_f, &
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b_start, b_start_f, i, ipgf, j, jpgf, &
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li, lj, ncoa, ncob
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REAL(dp) :: expi, expj, normi, normj, prefi, prefj, &
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zeti, zetj
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REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp
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REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: vab_f, tmpx, tmpy, tmpz
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REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: tmpx, tmpy, tmpz, vab_f
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REAL(dp), DIMENSION(3) :: ra, rb, rc
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CALL libgrpp_init()
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@ -685,37 +620,6 @@ CONTAINS
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END DO
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END DO
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DEALLOCATE (tmpx, tmpy, tmpz)
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#else
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MARK_USED(la_max_set)
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MARK_USED(la_min_set)
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MARK_USED(npgfa)
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MARK_USED(rpgfa)
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MARK_USED(zeta)
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MARK_USED(lb_max_set)
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MARK_USED(lb_min_set)
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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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue