diff --git a/src/PACKAGE b/src/PACKAGE index dba093e6f4..6947810400 100644 --- a/src/PACKAGE +++ b/src/PACKAGE @@ -1,7 +1,7 @@ { "description": "Main package of CP2K", "archive" : "libcp2kmain", -"requires": ["common", "fm", "dbcsrwrap", "pw", "input", "aobasis", "xc", "acc", "base", "mpiwrap", "subsys", "hfxbase"], +"requires": ["common", "fm", "dbcsrwrap", "pw", "input", "aobasis", "xc", "acc", "base", "mpiwrap", "subsys", "hfxbase", "minimax", "eri_mme"], "implicit": "INIT_METADYN|META_FORCE_CALCULATION|plumed_f_installed|plumed_f_gcreate|plumed_f_gcmd", } diff --git a/src/eri_mme/PACKAGE b/src/eri_mme/PACKAGE new file mode 100644 index 0000000000..8a565dd9d9 --- /dev/null +++ b/src/eri_mme/PACKAGE @@ -0,0 +1,5 @@ +{ +"description": "MiniMax-Ewald (MME) method for periodic ERIs", +"requires": ["../minimax","../aobasis", "../common", "../base","../mpiwrap"], +"public": ["eri_mme_integrate.F", "eri_mme_types.F", "eri_mme_test.F"] +} diff --git a/src/eri_mme_error_control.F b/src/eri_mme/eri_mme_error_control.F similarity index 99% rename from src/eri_mme_error_control.F rename to src/eri_mme/eri_mme_error_control.F index fcf2a17e30..9d3eaa4657 100644 --- a/src/eri_mme_error_control.F +++ b/src/eri_mme/eri_mme_error_control.F @@ -21,7 +21,7 @@ MODULE eri_mme_error_control USE mathconstants, ONLY: pi,& twopi USE message_passing, ONLY: mp_sum -#include "./base/base_uses.f90" +#include "../base/base_uses.f90" IMPLICIT NONE diff --git a/src/eri_mme_gaussian.F b/src/eri_mme/eri_mme_gaussian.F similarity index 99% rename from src/eri_mme_gaussian.F rename to src/eri_mme/eri_mme_gaussian.F index 26f56bbc66..dbc5894c34 100644 --- a/src/eri_mme_gaussian.F +++ b/src/eri_mme/eri_mme_gaussian.F @@ -14,7 +14,7 @@ MODULE eri_mme_gaussian USE kinds, ONLY: dp USE mathconstants, ONLY: gamma1 USE minimax, ONLY: get_minimax_coeff -#include "./base/base_uses.f90" +#include "../base/base_uses.f90" IMPLICIT NONE diff --git a/src/eri_mme_integrate.F b/src/eri_mme/eri_mme_integrate.F similarity index 99% rename from src/eri_mme_integrate.F rename to src/eri_mme/eri_mme_integrate.F index 224fb09585..14f958fd55 100644 --- a/src/eri_mme_integrate.F +++ b/src/eri_mme/eri_mme_integrate.F @@ -32,7 +32,7 @@ MODULE eri_mme_integrate twopi USE orbital_pointers, ONLY: coset,& ncoset -#include "./base/base_uses.f90" +#include "../base/base_uses.f90" IMPLICIT NONE diff --git a/src/eri_mme_lattice_summation.F b/src/eri_mme/eri_mme_lattice_summation.F similarity index 99% rename from src/eri_mme_lattice_summation.F rename to src/eri_mme/eri_mme_lattice_summation.F index 52a01a07c5..fcc46b3f41 100644 --- a/src/eri_mme_lattice_summation.F +++ b/src/eri_mme/eri_mme_lattice_summation.F @@ -17,7 +17,7 @@ MODULE eri_mme_lattice_summation USE mathconstants, ONLY: gaussi,& pi,& twopi -#include "./base/base_uses.f90" +#include "../base/base_uses.f90" IMPLICIT NONE diff --git a/src/eri_mme_test.F b/src/eri_mme/eri_mme_test.F similarity index 99% rename from src/eri_mme_test.F rename to src/eri_mme/eri_mme_test.F index a964b12a3c..30884a5018 100644 --- a/src/eri_mme_test.F +++ b/src/eri_mme/eri_mme_test.F @@ -18,7 +18,7 @@ MODULE eri_mme_test USE mathconstants, ONLY: twopi USE message_passing, ONLY: mp_sum USE orbital_pointers, ONLY: ncoset -#include "./base/base_uses.f90" +#include "../base/base_uses.f90" IMPLICIT NONE diff --git a/src/eri_mme_types.F b/src/eri_mme/eri_mme_types.F similarity index 99% rename from src/eri_mme_types.F rename to src/eri_mme/eri_mme_types.F index 1974b40b71..00e460e128 100644 --- a/src/eri_mme_types.F +++ b/src/eri_mme/eri_mme_types.F @@ -23,7 +23,7 @@ MODULE eri_mme_types USE mathlib, ONLY: det_3x3,& inv_3x3 USE orbital_pointers, ONLY: init_orbital_pointers -#include "./base/base_uses.f90" +#include "../base/base_uses.f90" IMPLICIT NONE diff --git a/src/eri_mme_util.F b/src/eri_mme/eri_mme_util.F similarity index 99% rename from src/eri_mme_util.F rename to src/eri_mme/eri_mme_util.F index d7c81559a2..1dab305864 100644 --- a/src/eri_mme_util.F +++ b/src/eri_mme/eri_mme_util.F @@ -14,7 +14,7 @@ MODULE eri_mme_util USE kinds, ONLY: dp USE mathconstants, ONLY: twopi -#include "./base/base_uses.f90" +#include "../base/base_uses.f90" IMPLICIT NONE diff --git a/src/minimax/PACKAGE b/src/minimax/PACKAGE new file mode 100644 index 0000000000..40a9fcbbd9 --- /dev/null +++ b/src/minimax/PACKAGE @@ -0,0 +1,5 @@ +{ +"description": "parameters for minimax approximations of 1/r in terms of exponential functions", +"requires": ["../base","../common"], +"public": ["minimax.F"] +} diff --git a/src/minimax.F b/src/minimax/minimax.F similarity index 99% rename from src/minimax.F rename to src/minimax/minimax.F index 10b57ff828..5e2b4b4b72 100644 --- a/src/minimax.F +++ b/src/minimax/minimax.F @@ -38,7 +38,7 @@ MODULE minimax k_mm,& k_p,& n_approx -#include "./base/base_uses.f90" +#include "../base/base_uses.f90" IMPLICIT NONE diff --git a/src/minimax_k15.F b/src/minimax/minimax_k15.F similarity index 99% rename from src/minimax_k15.F rename to src/minimax/minimax_k15.F index b8fbb95aab..bd22e21fcc 100644 --- a/src/minimax_k15.F +++ b/src/minimax/minimax_k15.F @@ -16,7 +16,7 @@ ! ************************************************************************************************** MODULE minimax_k15 USE kinds, ONLY: dp -#include "./base/base_uses.f90" +#include "../base/base_uses.f90" IMPLICIT NONE diff --git a/src/minimax_k53.F b/src/minimax/minimax_k53.F similarity index 100% rename from src/minimax_k53.F rename to src/minimax/minimax_k53.F diff --git a/tools/minimax_tools/README b/tools/minimax_tools/README index b29562f40d..65192a0bb3 100644 --- a/tools/minimax_tools/README +++ b/tools/minimax_tools/README @@ -10,4 +10,4 @@ first execute ./wget_minimax.sh to download the data and then execute ./minimax_to_fortran_source.py -to create (overwrite) the cp2k/src/minimax_k53.F file (python 2.7 required) +to create (overwrite) the cp2k/src/minimax/minimax_k53.F file diff --git a/tools/minimax_tools/minimax_to_fortran_source.py b/tools/minimax_tools/minimax_to_fortran_source.py index 51f691d997..5b36d350a5 100755 --- a/tools/minimax_tools/minimax_to_fortran_source.py +++ b/tools/minimax_tools/minimax_to_fortran_source.py @@ -1,13 +1,11 @@ #!/usr/bin/env python -# tested only with python 2.7.6 - import re import sys import os.path if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"): - sys.exit(0) #TODO implement selftest + sys.exit(0) # 1) parse data # ################# @@ -134,7 +132,7 @@ k_p.append(len(k) + 1) # 3) generate fortran file # ############################ -out = open('../../src/minimax_k53.F', 'w') +out = open('../../src/minimax/minimax_k53.F', 'w') out.write('!--------------------------------------------------------------------------------------------------!\n\ ! CP2K: A general program to perform molecular dynamics simulations !\n\ ! Copyright (C) 2000 - 2016 CP2K developers group !\n\