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new eri_mme and minimax packages (no code changes, just moving files)

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svn-origin-rev: 17151
This commit is contained in:
Patrick Seewald 2016-07-23 12:44:59 +00:00
parent 9b98828e0f
commit 6c78528483
15 changed files with 23 additions and 15 deletions
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2
src/PACKAGE
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@ -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",
}

5
src/eri_mme/PACKAGE Normal file
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@ -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"]
}

2
src/eri_mme_error_control.F → src/eri_mme/eri_mme_error_control.F
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@ -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

2
src/eri_mme_gaussian.F → src/eri_mme/eri_mme_gaussian.F
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@ -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

2
src/eri_mme_integrate.F → src/eri_mme/eri_mme_integrate.F
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@ -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

2
src/eri_mme_lattice_summation.F → src/eri_mme/eri_mme_lattice_summation.F
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@ -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

2
src/eri_mme_test.F → src/eri_mme/eri_mme_test.F
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@ -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

2
src/eri_mme_types.F → src/eri_mme/eri_mme_types.F
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@ -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

2
src/eri_mme_util.F → src/eri_mme/eri_mme_util.F
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@ -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

5
src/minimax/PACKAGE Normal file
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@ -0,0 +1,5 @@
{
"description": "parameters for minimax approximations of 1/r in terms of exponential functions",
"requires": ["../base","../common"],
"public": ["minimax.F"]
}

2
src/minimax.F → src/minimax/minimax.F
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@ -38,7 +38,7 @@ MODULE minimax
k_mm,&
k_p,&
n_approx
#include "./base/base_uses.f90"
#include "../base/base_uses.f90"
IMPLICIT NONE

2
src/minimax_k15.F → src/minimax/minimax_k15.F
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@ -16,7 +16,7 @@
! **************************************************************************************************
MODULE minimax_k15
USE kinds, ONLY: dp
#include "./base/base_uses.f90"
#include "../base/base_uses.f90"
IMPLICIT NONE

0
src/minimax_k53.F → src/minimax/minimax_k53.F
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2
tools/minimax_tools/README
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@ -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

6
tools/minimax_tools/minimax_to_fortran_source.py
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@ -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\