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312
.gitignore vendored
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# base directory structure
/exe/
/lib/
/obj/
/bin/
/doxygen/
/regtesting/
/install/
# ignore local arch files not meant to be shared
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# ensure people are not accidentally committing an old .svnignore when copying their stuff
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# Created by https://www.gitignore.io/api/python,fortran,c,c++,cuda,emacs,vim
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# Prerequisites
*.d
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*.o
*.ko
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*.elf
# Linker output
*.ilk
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*.exp
# Precompiled Headers
*.gch
*.pch
# Libraries
*.lib
*.a
*.la
*.lo
# Shared objects (inc. Windows DLLs)
*.dll
*.so
*.so.*
*.dylib
# Executables
*.exe
*.out
*.app
*.i*86
*.x86_64
*.hex
# Debug files
*.dSYM/
*.su
*.idb
*.pdb
# Kernel Module Compile Results
*.mod*
*.cmd
.tmp_versions/
modules.order
Module.symvers
Mkfile.old
dkms.conf
### C++ ###
# Prerequisites
# Compiled Object files
*.slo
# Precompiled Headers
# Compiled Dynamic libraries
# Fortran module files
*.mod
*.smod
# Compiled Static libraries
*.lai
# Executables
### CUDA ###
*.i
*.ii
*.gpu
*.ptx
*.cubin
*.fatbin
### Emacs ###
# -*- mode: gitignore; -*-
*~
\#*\#
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/.emacs.desktop.lock
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auto-save-list
tramp
.\#*
### VS Code ###
.vscode
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# flymake-mode
*_flymake.*
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### Python ###
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.Python
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MANIFEST
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# before PyInstaller builds the exe, so as to inject date/other infos into it.
*.manifest
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# Installer logs
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# mkdocs documentation
/site
# mypy
.mypy_cache/
.dmypy.json
dmypy.json
### Python Patch ###
.venv/
### Python.VirtualEnv Stack ###
# Virtualenv
# http://iamzed.com/2009/05/07/a-primer-on-virtualenv/
[Bb]in
[Ii]nclude
[Ll]ib
[Ll]ib64
[Ll]ocal
[Ss]cripts
pyvenv.cfg
pip-selfcheck.json
### Vim ###
# Swap
[._]*.s[a-v][a-z]
[._]*.sw[a-p]
[._]s[a-rt-v][a-z]
[._]ss[a-gi-z]
[._]sw[a-p]
# Session
Session.vim
# Temporary
.netrwhist
# Auto-generated tag files
tags
# Persistent undo
[._]*.un~
# End of https://www.gitignore.io/api/python,fortran,c,c++,cuda,emacs,vim

339
LICENSE
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cp2k-c
Copyright (C) 2022 Adam Parler
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(at your option) any later version.
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150
Makefile
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.SUFFIXES: .dep .o .cu .c
SHELL = /bin/sh
CP2KHOME := $(PWD)/..
ARCH := $(shell $(CP2KHOME)/tools/get_arch_code)
LIB1 = cp2k_base_lib
LIB2 = cp2k_fft_lib
LIBCP2K = cp2k_lib
export VERSION=sopt
export WHAT =_progr
### Dependent variables ###
ARCHDIR = $(CP2KHOME)/arch
DOCDIR = $(CP2KHOME)/doc
MAINEXEDIR = $(CP2KHOME)/exe
MAINLIBDIR = $(CP2KHOME)/lib
MAINOBJDIR = $(CP2KHOME)/obj
PRETTYOBJDIR = $(CP2KHOME)/obj/prettified
TOOLDIR = $(OBJDIR)/tools
TOOLSRC = $(CP2KHOME)/tools
SRCDIR = $(CP2KHOME)/src
SRCDIRS = $(SRCDIR):$(SRCDIR)/lib:$(TOOLSRC)/metadyn:$(CP2KHOME)/cuda_tools
MAKEFILE = $(CP2KHOME)/makefiles/Makefile
MACHINEDEFS = $(ARCHDIR)/$(ARCH).$(VERSION)
PROG = $(EXEDIR)/cp2k.$(VERSION)
CP2KSHELL = $(EXEDIR)/cp2k_shell.$(VERSION)
FES = $(EXEDIR)/fes.$(VERSION)
EXEDIR = $(MAINEXEDIR)/$(ARCH)
LIBDIR = $(MAINLIBDIR)/$(ARCH)
OBJDIR = $(MAINOBJDIR)/$(ARCH)
OBJECTDEFS = $(SRCDIR)/OBJECTDEFS
LIBOBJECTDEFS= $(SRCDIR)/lib/OBJECTDEFS
LIBNVOBJECTDEFS= $(CP2KHOME)/cuda_tools/NVOBJECTDEFS
LIB1_ARCHIVE = $(LIBDIR)/$(VERSION)/lib$(LIB1).a
LIB2_ARCHIVE = $(LIBDIR)/$(VERSION)/lib$(LIB2).a
LIB_CP2K_ARCHIVE = $(LIBDIR)/$(VERSION)/lib$(LIBCP2K).a
SRCENTRY = $(wildcard $(SRCDIR)/CVS/Entr*)
FESOBJECTDEFS = $(TOOLSRC)/metadyn/OBJECTDEFS
DOXYGENDIR = $(DOCDIR)/doxygen
### Definition of the multiple targets ###
#
VERSION_TARGETS = sopt sdbg popt pdbg ssmp psmp
#
# uses an ugly trick, these are disguised as file names, the directory (@D) part
# is used as a version, the file (@F) part is used as the target.
#
LIB_TARGETS = $(addsuffix /lib ,$(VERSION_TARGETS))
ALL_TARGETS = $(addsuffix /all ,$(VERSION_TARGETS))
CLEAN_TARGETS = $(addsuffix /clean ,$(VERSION_TARGETS)) $(addsuffix /realclean
,$(VERSION_TARGETS))
.PHONY : _all libs _progr _lib build clean realclean distclean $(CLEAN_TARGETS)\
$(ALL_TARGETS) $(LIB_TARGETS) $(VERSION_TARGETS) fes dirs deptool
### Master rules ###
build: dirs deptool
$(MAKE) -C $(SRCDIR) -f $(MAKEFILE) all.dep
$(MAKE) -C $(SRCDIR)/lib -f $(MAKEFILE) lib.dep
$(MAKE) -C $(OBJDIR)/$(VERSION) -f $(MAKEFILE) $(WHAT)
fes: dirs deptool
$(MAKE) -C $(TOOLSRC)/metadyn/ -f $(MAKEFILE) fes.dep
$(MAKE) -C $(OBJDIR)/$(VERSION) -f $(MAKEFILE) VERSION=$(VERSION) $(FES)
dirs:
@mkdir -p $(EXEDIR)
@mkdir -p $(LIBDIR)/$(VERSION)
@mkdir -p $(TOOLDIR)
@mkdir -p $(OBJDIR)/$(VERSION)
@mkdir -p $(PRETTYOBJDIR)
realpretty: prettyclean pretty
pretty: dirs
$(MAKE) -C $(SRCDIR) -f $(MAKEFILE) _pretty
deptool: dirs
$(MAKE) -C $(TOOLDIR) -f $(MAKEFILE) makedepf90
libs:
$(MAKE) -f $(MAKEFILE) VERSION=$(VERSION) WHAT=_lib build
all:
$(MAKE) -f $(MAKEFILE) VERSION=$(VERSION) WHAT=_all build
progr:
$(MAKE) -f $(MAKEFILE) VERSION=$(VERSION) WHAT=_progr build
cpshell:
$(MAKE) -f $(MAKEFILE) VERSION=$(VERSION) WHAT=_cpshell build
#
# on a parallel build only one task should go a build the deptool
#
$(VERSION_TARGETS): dirs deptool
$(MAKE) -f $(MAKEFILE) VERSION=$@ build
$(CLEAN_TARGETS):
$(MAKE) -f $(MAKEFILE) VERSION=$(@D) $(@F)
$(ALL_TARGETS) $(LIB_TARGETS):
$(MAKE) -f $(MAKEFILE) VERSION=$(@D) WHAT=_$(@F) build
#
# here we try to include all the objects that might need considering
#
include $(OBJECTDEFS)
include $(LIBOBJECTDEFS)
include $(FESOBJECTDEFS)
include $(MACHINEDEFS)
include $(LIBNVOBJECTDEFS)
OBJECTS = $(OBJECTS_GENERIC) $(OBJECTS_ARCHITECTURE)
FESOBJS = $(FESOBJ) $(OBJECTS_ARCHITECTURE)
# Cuda specific instructions
ifneq ($(NVCC),)
LIBNV_ARCHIVE= $(LIBDIR)/$(VERSION)/libcp2k_cuda.a
endif
# Define the whole bunch of libraries needed
ALL_LIB = $(LIB_CP2K_ARCHIVE) $(LIB2_ARCHIVE) $(LIB1_ARCHIVE) $(LIBNV_ARCHIVE)
#
# some practical variables for the build.
# note that the last cvs entry is not necessarily the most recent
#
ifeq ($(CPPSHELL),)
CPPSHELL := -D__COMPILE_ARCH="\"$(ARCH)\""\
-D__COMPILE_DATE="\"$(shell date)\""\
-D__COMPILE_HOST="\"$(shell hostname)\""\
-D__COMPILE_LASTCVS="\"$(shell tail -n1 $(SRCDIR)/CVS/Entries)\""
endif
ifneq ($(CPP),)
#
# always add the SRCDIR to the include path (-I here might not be portable)
#
CPPFLAGS += $(CPPSHELL) -I$(SRCDIR)
else
FCFLAGS += $(CPPSHELL)
endif
### Slave rules ###
vpath %.h $(SRCDIRS)
vpath %.c $(SRCDIRS)
vpath %.cpp $(SRCDIRS)
vpath %.dep $(OBJDIR)/$(VERSION)
vpath %.pretty $(PRETTYOBJDIR)
vpath %.cu $(SRCDIRS)

3
README.md
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# cp2k_to_c
Converting CP2K from fortran to C/C++

533
src/admm_dm_methods.cpp
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/*--------------------------------------------------------------------------------------------------
CP2K: A general program to perform molecular dynamics simulations
Copyright 2000-2023 CP2K developers group <https://cp2k.org>
SPDX-License-Identifier: GPL-2.0-or-later
--------------------------------------------------------------------------------------------------*/
/***************************************************************************************************
\brief Contains ADMM methods which only require the density matrix
\par History
11.2014 created [Ole Schuett]
\author Ole Schuett
***************************************************************************************************/
#include "./base/base_uses.h"
class admm_dm_methods {
public:
void admm_dm_calc_rho_aux(struct qs_environment_type);
void admm_dm_merge_ks_matrix(struct qs_environment_type);
private:
char *moduleN = "admm_dm_methods";
};
/***************************************************************************************************
\brief Entry methods: Calculates auxiliary density matrix from primary one.
\param qs_env ...
\author Ole Schuett
***************************************************************************************************/
void admm_dm_methods::admm_dm_calc_rho_aux(struct qs_environment_type *qs_env)
{
char *routineN = "admm_dm_calc_rho_aux";
int handle;
struct admm_dm_type *admm_dm;
NULLIFY (admm_dm);
timeset(routineN, handle);
get_admm_env(qs_env.admm_env, admm_dm=admm_dm);
SELECT CASE (admm_dm.method)
CASE (do_admm_basis_projection)
CALL map_dm_projection(qs_env)
CASE (do_admm_blocked_projection)
CALL map_dm_blocked(qs_env)
CASE DEFAULT
CPABORT("admm_dm_calc_rho_aux: unknown method")
END SELECT
if (admm_dm.purify) purify_mcweeny(qs_env);
update_rho_aux(qs_env);
timestop(handle);
}
/***************************************************************************************************
\brief Entry methods: Merges auxiliary Kohn-Sham matrix into primary one.
\param qs_env ...
\author Ole Schuett
***************************************************************************************************/
void admm_dm_methods::admm_dm_merge_ks_matrix(struct qs_environment_type *qs_env)
{
char *routineN = "admm_dm_merge_ks_matrix";
int handle;
struct admm_dm_type *admm_dm;
struct dbcsr_p_type *matrix_ks_merge;
timeset(routineN, handle);
NULLIFY (admm_dm, matrix_ks_merge);
get_admm_env(qs_env.dmm_env, admm_dm=admm_dm);
IF (admm_dm.purify) THEN
CALL revert_purify_mcweeny(qs_env, matrix_ks_merge)
ELSE
CALL get_admm_env(qs_env.admm_env, matrix_ks_aux_fit=matrix_ks_merge)
END IF
SELECT CASE (admm_dm.method)
CASE (do_admm_basis_projection)
CALL merge_dm_projection(qs_env, matrix_ks_merge)
CASE (do_admm_blocked_projection)
CALL merge_dm_blocked(qs_env, matrix_ks_merge)
CASE DEFAULT
CPABORT("admm_dm_merge_ks_matrix: unknown method")
END SELECT
IF (admm_dm.purify) &
CALL dbcsr_deallocate_matrix_set(matrix_ks_merge)
CALL timestop(handle)
}
/***************************************************************************************************
\brief Calculates auxiliary density matrix via basis projection.
\param qs_env ...
\author Ole Schuett
***************************************************************************************************/
void admm_dm_methods::map_dm_projection(qs_env)
{
TYPE(qs_environment_type), POINTER :: qs_env
INTEGER :: ispin
LOGICAL :: s_mstruct_changed
REAL(KIND=dp) :: threshold
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux, matrix_s_mixed, rho_ao, &
rho_ao_aux
TYPE(dbcsr_type) :: matrix_s_aux_inv, matrix_tmp
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_rho_type), POINTER :: rho, rho_aux
NULLIFY (dft_control, admm_dm, matrix_s_aux, matrix_s_mixed, rho, rho_aux)
NULLIFY (rho_ao, rho_ao_aux)
CALL get_qs_env(qs_env, dft_control=dft_control, s_mstruct_changed=s_mstruct_changed,
rho=rho)
CALL get_admm_env(qs_env.admm_env, matrix_s_aux_fit=matrix_s_aux, rho_aux_fit=rho_aux, &
matrix_s_aux_fit_vs_orb=matrix_s_mixed, admm_dm=admm_dm)
CALL qs_rho_get(rho, rho_ao=rho_ao)
CALL qs_rho_get(rho_aux, rho_ao=rho_ao_aux)
IF (s_mstruct_changed) THEN
! Calculate A = S_aux^(-1) * S_mixed
CALL dbcsr_create(matrix_s_aux_inv, template=matrix_s_aux[0].matrix, matrix_type="N")
threshold = MAX(admm_dm.eps_filter, 1.0e-12_dp)
CALL invert_Hotelling(matrix_s_aux_inv, matrix_s_aux[0].matrix, threshold)
IF (.NOT. ASSOCIATED(admm_dm.matrix_A)) THEN
ALLOCATE (admm_dm.matrix_A)
CALL dbcsr_create(admm_dm.matrix_A, template=matrix_s_mixed[0].matrix, matrix_type="N")
END IF
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_s_aux_inv, matrix_s_mixed[0].matrix, &
0.0_dp, admm_dm.matrix_A)
CALL dbcsr_release(matrix_s_aux_inv)
END IF
! Calculate P_aux = A * P * A^T
CALL dbcsr_create(matrix_tmp, template=admm_dm.matrix_A)
DO ispin = 1, dft_control.nspins
CALL dbcsr_multiply("N", "N", 1.0_dp, admm_dm.matrix_A, rho_ao(ispin).matrix, &
0.0_dp, matrix_tmp)
CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp, admm_dm.matrix_A, &
0.0_dp, rho_ao_aux(ispin).matrix)
END DO
CALL dbcsr_release(matrix_tmp);
}
/***************************************************************************************************
\brief Calculates auxiliary density matrix via blocking.
\param qs_env ...
\author Ole Schuett
***************************************************************************************************/
void admm_dm_methods::map_dm_blocked(qs_env)
{
TYPE(qs_environment_type), POINTER :: qs_env
INTEGER :: blk, iatom, ispin, jatom
LOGICAL :: found
REAL(dp), DIMENSION(:, :), POINTER :: sparse_block, sparse_block_aux
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao, rho_ao_aux
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_rho_type), POINTER :: rho, rho_aux
NULLIFY (dft_control, admm_dm, rho, rho_aux, rho_ao, rho_ao_aux)
CALL get_qs_env(qs_env, dft_control=dft_control, rho=rho)
CALL get_admm_env(qs_env.admm_env, rho_aux_fit=rho_aux, admm_dm=admm_dm)
CALL qs_rho_get(rho, rho_ao=rho_ao)
CALL qs_rho_get(rho_aux, rho_ao=rho_ao_aux)
! ** set blocked density matrix to 0
DO ispin = 1, dft_control.nspins
CALL dbcsr_set(rho_ao_aux(ispin).matrix, 0.0_dp)
! ** now loop through the list and copy corresponding blocks
CALL dbcsr_iterator_start(iter, rho_ao(ispin).matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, iatom, jatom, sparse_block, blk)
IF (admm_dm.block_map(iatom, jatom) == 1) THEN
CALL dbcsr_get_block_p(rho_ao_aux(ispin).matrix, &
row=iatom, col=jatom, BLOCK=sparse_block_aux, found=found)
IF (found) &
sparse_block_aux = sparse_block
END IF
END DO
CALL dbcsr_iterator_stop(iter)
END DO
}
/***************************************************************************************************
\brief Call calculate_rho_elec() for auxiliary density
\param qs_env ...
***************************************************************************************************/
void admm_dm_methods::update_rho_aux(qs_env)
{
TYPE(qs_environment_type), POINTER :: qs_env
INTEGER :: ispin
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r_aux
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_aux
TYPE(dft_control_type), POINTER :: dft_control
TYPE(pw_type), DIMENSION(:), POINTER :: rho_g_aux, rho_r_aux
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(qs_rho_type), POINTER :: rho_aux
TYPE(task_list_type), POINTER :: task_list_aux_fit
NULLIFY (dft_control, admm_dm, rho_aux, rho_ao_aux, rho_r_aux, rho_g_aux, tot_rho_r_aux, &
task_list_aux_fit, ks_env)
CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
CALL get_admm_env(qs_env.admm_env, task_list_aux_fit=task_list_aux_fit, rho_aux_fit=rho_aux,
&
admm_dm=admm_dm)
CALL qs_rho_get(rho_aux, &
rho_ao=rho_ao_aux, &
rho_r=rho_r_aux, &
rho_g=rho_g_aux, &
tot_rho_r=tot_rho_r_aux)
DO ispin = 1, dft_control.nspins
CALL calculate_rho_elec(ks_env=ks_env, &
matrix_p=rho_ao_aux(ispin).matrix, &
rho=rho_r_aux(ispin), &
rho_gspace=rho_g_aux(ispin), &
total_rho=tot_rho_r_aux(ispin), &
soft_valid=.FALSE., &
basis_type="AUX_FIT", &
task_list_external=task_list_aux_fit)
END DO
CALL qs_rho_set(rho_aux, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
}
/***************************************************************************************************
\brief Merges auxiliary Kohn-Sham matrix via basis projection.
\param qs_env ...
\param matrix_ks_merge Input: The KS matrix to be merged
\author Ole Schuett
***************************************************************************************************/
void admm_dm_methods::merge_dm_projection(qs_env, matrix_ks_merge)
{
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_merge
INTEGER :: ispin
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
TYPE(dbcsr_type) :: matrix_tmp
TYPE(dft_control_type), POINTER :: dft_control
NULLIFY (admm_dm, dft_control, matrix_ks)
CALL get_qs_env(qs_env, dft_control=dft_control, matrix_ks=matrix_ks)
CALL get_admm_env(qs_env.admm_env, admm_dm=admm_dm)
! Calculate K += A^T * K_aux * A
CALL dbcsr_create(matrix_tmp, template=admm_dm.matrix_A, matrix_type="N")
DO ispin = 1, dft_control.nspins
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_ks_merge(ispin).matrix, admm_dm.matrix_A, &
0.0_dp, matrix_tmp)
CALL dbcsr_multiply("T", "N", 1.0_dp, admm_dm.matrix_A, matrix_tmp, &
1.0_dp, matrix_ks(ispin).matrix)
END DO
CALL dbcsr_release(matrix_tmp)
}
/***************************************************************************************************
\brief Merges auxiliary Kohn-Sham matrix via blocking.
\param qs_env ...
\param matrix_ks_merge Input: The KS matrix to be merged
\author Ole Schuett
***************************************************************************************************/
void admm_dm_methods::merge_dm_blocked(qs_env, matrix_ks_merge)
{
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_merge
INTEGER :: blk, iatom, ispin, jatom
REAL(dp), DIMENSION(:, :), POINTER :: sparse_block
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
TYPE(dft_control_type), POINTER :: dft_control
NULLIFY (admm_dm, dft_control, matrix_ks)
CALL get_qs_env(qs_env, dft_control=dft_control, matrix_ks=matrix_ks)
CALL get_admm_env(qs_env.admm_env, admm_dm=admm_dm)
DO ispin = 1, dft_control.nspins
CALL dbcsr_iterator_start(iter, matrix_ks_merge(ispin).matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, iatom, jatom, sparse_block, blk)
IF (admm_dm.block_map(iatom, jatom) == 0) &
sparse_block = 0.0_dp
END DO
CALL dbcsr_iterator_stop(iter)
CALL dbcsr_add(matrix_ks(ispin).matrix, matrix_ks_merge(ispin).matrix, 1.0_dp, 1.0_dp)
END DO
}
/***************************************************************************************************
\brief Apply McWeeny purification to auxiliary density matrix
\param qs_env ...
\author Ole Schuett
***************************************************************************************************/
void admm_dm_methods::purify_mcweeny(qs_env)
{
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'purify_mcweeny'
INTEGER :: handle, ispin, istep, nspins, unit_nr
REAL(KIND=dp) :: frob_norm
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, rho_ao_aux
TYPE(dbcsr_type) :: matrix_ps, matrix_psp, matrix_test
TYPE(dbcsr_type), POINTER :: matrix_p, matrix_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mcweeny_history_type), POINTER :: history, new_hist_entry
TYPE(qs_rho_type), POINTER :: rho_aux_fit
CALL timeset(routineN, handle)
NULLIFY (dft_control, admm_dm, matrix_s_aux_fit, rho_aux_fit, new_hist_entry, &
matrix_p, matrix_s, rho_ao_aux)
unit_nr = cp_logger_get_default_unit_nr()
CALL get_qs_env(qs_env, dft_control=dft_control)
CALL get_admm_env(qs_env.admm_env, matrix_s_aux_fit=matrix_s_aux_fit, &
rho_aux_fit=rho_aux_fit, admm_dm=admm_dm)
CALL qs_rho_get(rho_aux_fit, rho_ao=rho_ao_aux)
matrix_p => rho_ao_aux[0].matrix
CALL dbcsr_create(matrix_PS, template=matrix_p, matrix_type="N")
CALL dbcsr_create(matrix_PSP, template=matrix_p, matrix_type="S")
CALL dbcsr_create(matrix_test, template=matrix_p, matrix_type="S")
nspins = dft_control.nspins
DO ispin = 1, nspins
matrix_p => rho_ao_aux(ispin).matrix
matrix_s => matrix_s_aux_fit[0].matrix
history => admm_dm.mcweeny_history(ispin).p
IF (ASSOCIATED(history)) CPABORT("purify_dm_mcweeny: history already associated")
IF (nspins == 1) CALL dbcsr_scale(matrix_p, 0.5_dp)
DO istep = 1, admm_dm.mcweeny_max_steps
! allocate new element in linked list
ALLOCATE (new_hist_entry)
new_hist_entry.next => history
history => new_hist_entry
history.count = istep
NULLIFY (new_hist_entry)
CALL dbcsr_create(history.m, template=matrix_p, matrix_type="N")
CALL dbcsr_copy(history.m, matrix_p, name="P from McWeeny")
! calc PS and PSP
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_p, matrix_s, &
0.0_dp, matrix_ps)
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_ps, matrix_p, &
0.0_dp, matrix_psp)
!test convergence
CALL dbcsr_copy(matrix_test, matrix_psp)
CALL dbcsr_add(matrix_test, matrix_p, 1.0_dp, -1.0_dp)
frob_norm = dbcsr_frobenius_norm(matrix_test)
IF (unit_nr > 0) WRITE (unit_nr, '(t3,a,i5,a,f16.8)') "McWeeny-Step", istep, &
": Deviation of idempotency", frob_norm
IF (frob_norm < 1000_dp*admm_dm.eps_filter .AND. istep > 1) EXIT
! build next P matrix
CALL dbcsr_copy(matrix_p, matrix_PSP, name="P from McWeeny")
CALL dbcsr_multiply("N", "N", -2.0_dp, matrix_PS, matrix_PSP, &
3.0_dp, matrix_p)
END DO
admm_dm.mcweeny_history(ispin).p => history
IF (nspins == 1) CALL dbcsr_scale(matrix_p, 2.0_dp)
END DO
! clean up
CALL dbcsr_release(matrix_PS)
CALL dbcsr_release(matrix_PSP)
CALL dbcsr_release(matrix_test)
CALL timestop(handle)
}
/***************************************************************************************************
\brief Prepare auxiliary KS-matrix for merge using reverse McWeeny
\param qs_env ...
\param matrix_ks_merge Output: The KS matrix for the merge
\author Ole Schuett
***************************************************************************************************/
void admm_dm_methods::revert_purify_mcweeny(qs_env, matrix_ks_merge)
{
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_merge
CHARACTER(LEN=*), PARAMETER :: routineN = 'revert_purify_mcweeny'
INTEGER :: handle, ispin, nspins, unit_nr
TYPE(admm_dm_type), POINTER :: admm_dm
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_ks_aux_fit, &
matrix_s_aux_fit, &
matrix_s_aux_fit_vs_orb
TYPE(dbcsr_type), POINTER :: matrix_k
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mcweeny_history_type), POINTER :: history_curr, history_next
CALL timeset(routineN, handle)
unit_nr = cp_logger_get_default_unit_nr()
NULLIFY (admm_dm, dft_control, matrix_ks, matrix_ks_aux_fit, &
matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
history_next, history_curr, matrix_k)
CALL get_qs_env(qs_env, dft_control=dft_control, matrix_ks=matrix_ks)
CALL get_admm_env(qs_env.admm_env, matrix_s_aux_fit=matrix_s_aux_fit, admm_dm=admm_dm, &
matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb,
matrix_ks_aux_fit=matrix_ks_aux_fit)
nspins = dft_control.nspins
ALLOCATE (matrix_ks_merge(nspins))
DO ispin = 1, nspins
ALLOCATE (matrix_ks_merge(ispin).matrix)
matrix_k => matrix_ks_merge(ispin).matrix
CALL dbcsr_copy(matrix_k, matrix_ks_aux_fit(ispin).matrix, name="K")
history_curr => admm_dm.mcweeny_history(ispin).p
NULLIFY (admm_dm.mcweeny_history(ispin).p)
! reverse McWeeny iteration
DO WHILE (ASSOCIATED(history_curr))
IF (unit_nr > 0) WRITE (unit_nr, '(t3,a,i5)') "Reverse McWeeny-Step ", history_curr.count
CALL reverse_mcweeny_step(matrix_k=matrix_k, &
matrix_s=matrix_s_aux_fit[0].matrix, &
matrix_p=history_curr.m)
CALL dbcsr_release(history_curr.m)
history_next => history_curr.next
DEALLOCATE (history_curr)
history_curr => history_next
NULLIFY (history_next)
END DO
END DO
! clean up
timestop(handle);
}
/***************************************************************************************************
\brief Multiply matrix_k with partial derivative of McWeeny by reversing it.
\param matrix_k ...
\param matrix_s ...
\param matrix_p ...
\author Ole Schuett
***************************************************************************************************/
void admm_dm_methods::reverse_mcweeny_step(matrix_k, matrix_s, matrix_p)
{
TYPE(dbcsr_type) :: matrix_k, matrix_s, matrix_p
char *routineN = "reverse_mcweeny_step";
int handle;
TYPE(dbcsr_type) :: matrix_ps, matrix_sp, matrix_sum, &
matrix_tmp
timeset(routineN, handle);
dbcsr_create(matrix_ps, template=matrix_p, matrix_type="N");
dbcsr_create(matrix_sp, template=matrix_p, matrix_type="N");
dbcsr_create(matrix_tmp, template=matrix_p, matrix_type="N");
dbcsr_create(matrix_sum, template=matrix_p, matrix_type="N");
dbcsr_multiply("N", "N", 1.0_dp, matrix_p, matrix_s,
0.0_dp, matrix_ps);
dbcsr_multiply("N", "N", 1.0_dp, matrix_s, matrix_p,
0.0_dp, matrix_sp);
// TODO: can we exploid more symmetry?
dbcsr_multiply("N", "N", 3.0_dp, matrix_k, matrix_ps,
0.0_dp, matrix_sum);
dbcsr_multiply("N", "N", 3.0_dp, matrix_sp, matrix_k,
1.0_dp, matrix_sum);
// matrix_tmp = KPS
dbcsr_multiply("N", "N", 1.0_dp, matrix_k, matrix_ps,
0.0_dp, matrix_tmp);
dbcsr_multiply("N", "N", -2.0_dp, matrix_tmp, matrix_ps,
1.0_dp, matrix_sum);
dbcsr_multiply("N", "N", -2.0_dp, matrix_sp, matrix_tmp,
1.0_dp, matrix_sum);
// matrix_tmp = SPK
dbcsr_multiply("N", "N", 1.0_dp, matrix_sp, matrix_k,
0.0_dp, matrix_tmp);
dbcsr_multiply("N", "N", -2.0_dp, matrix_sp, matrix_tmp,
1.0_dp, matrix_sum);
// overwrite matrix_k
dbcsr_copy(matrix_k, matrix_sum, name="K from reverse McWeeny");
// clean up
dbcsr_release(matrix_sum);
dbcsr_release(matrix_tmp);
dbcsr_release(matrix_ps);
dbcsr_release(matrix_sp);
timestop(handle);
}

8
src/base/base.h
View file

@ -1,8 +0,0 @@
#ifndef _BASE_H
#define _BASE_H
#define default_string_length 80
#define default_path_length 1024
const int max_line_length = 2*default_path_length;
#endif

256
src/base/base_hooks.cpp
View file

@ -1,256 +0,0 @@
/*--------------------------------------------------------------------------------------------------
CP2K: A general program to perform molecular dynamics simulations
Copyright 2000-2023 CP2K developers group <https://cp2k.org>
SPDX-License-Identifier: GPL-2.0-or-later
--------------------------------------------------------------------------------------------------*/
/***************************************************************************************************
\brief Central dispatch for basic hooks
\author Ole Schuett
***************************************************************************************************/
class base_hooks {
private:
public:
// API
void cp_abort();
void cp_warn();
void cp_hint();
void timeset();
void timestop();
void cp_abort_hook();
void cp_warn_hook();
void cp_hint_hook();
void timeset_hook();
void timestop_hook();
void cp__a();
void cp__b();
void cp__w();
void cp__h();
void cp__l();
// this interface (with subroutines in it) must to be defined right before
// the regular subroutines/functions - otherwise prettify.py will screw up.
INTERFACE
SUBROUTINE cp_abort_interface(location, message)
CHARACTER(len=*), INTENT(in) :: location, message
END SUBROUTINE cp_abort_interface
SUBROUTINE cp_warn_interface(location, message)
CHARACTER(len=*), INTENT(in) :: location, message
END SUBROUTINE cp_warn_interface
SUBROUTINE cp_hint_interface(location, message)
CHARACTER(len=*), INTENT(in) :: location, message
END SUBROUTINE cp_hint_interface
SUBROUTINE timeset_interface(routineN, handle)
CHARACTER(LEN=*), INTENT(IN) :: routineN
INTEGER, INTENT(OUT) :: handle
END SUBROUTINE timeset_interface
SUBROUTINE timestop_interface(handle)
INTEGER, INTENT(IN) :: handle
END SUBROUTINE timestop_interface
END INTERFACE
PROCEDURE(cp_abort_interface), POINTER :: cp_abort_hook => Null()
PROCEDURE(cp_warn_interface), POINTER :: cp_warn_hook => Null()
PROCEDURE(cp_hint_interface), POINTER :: cp_hint_hook => Null()
PROCEDURE(timeset_interface), POINTER :: timeset_hook => Null()
PROCEDURE(timestop_interface), POINTER :: timestop_hook => Null()
}
!
**************************************************************************************************
!> \brief Terminate the program
!> \param location ...
!> \param message ...
!> \author Ole Schuett
!
**************************************************************************************************
SUBROUTINE cp_abort(location, message)
CHARACTER(len=*), INTENT(in) :: location, message
IF (ASSOCIATED(cp_abort_hook)) THEN
CALL cp_abort_hook(location, message)
ELSE
WRITE (default_output_unit, *) "ABORT in "//TRIM(location)//" "//TRIM(message)
CALL m_flush(default_output_unit)
CALL m_abort()
END IF
! compiler hint
STOP "Never return from here"
END SUBROUTINE cp_abort
!
**************************************************************************************************
!> \brief Issue a warning
!> \param location ...
!> \param message ...
!> \author Ole Schuett
!
**************************************************************************************************
SUBROUTINE cp_warn(location, message)
CHARACTER(len=*), INTENT(in) :: location, message
IF (ASSOCIATED(cp_warn_hook)) THEN
CALL cp_warn_hook(location, message)
ELSE
WRITE (default_output_unit, *) "WARNING in "//TRIM(location)//" "//TRIM(message)
CALL m_flush(default_output_unit)
END IF
END SUBROUTINE cp_warn
!
**************************************************************************************************
!> \brief Issue a hint
!> \param location ...
!> \param message ...
!> \author Hans Pabst
!
**************************************************************************************************
SUBROUTINE cp_hint(location, message)
CHARACTER(len=*), INTENT(in) :: location, message
IF (ASSOCIATED(cp_hint_hook)) THEN
CALL cp_hint_hook(location, message)
ELSE
WRITE (default_output_unit, *) "HINT in "//TRIM(location)//" "//TRIM(message)
CALL m_flush(default_output_unit)
END IF
END SUBROUTINE cp_hint
!
**************************************************************************************************
!> \brief Start timer
!> \param routineN ...
!> \param handle ...
!> \author Ole Schuett
!
**************************************************************************************************
SUBROUTINE timeset(routineN, handle)
CHARACTER(LEN=*), INTENT(IN) :: routineN
INTEGER, INTENT(OUT) :: handle
IF (ASSOCIATED(timeset_hook)) THEN
CALL timeset_hook(routineN, handle)
ELSE
handle = -1
END IF
END SUBROUTINE timeset
!
**************************************************************************************************
!> \brief Stop timer
!> \param handle ...
!> \author Ole Schuett
!
**************************************************************************************************
SUBROUTINE timestop(handle)
INTEGER, INTENT(IN) :: handle
IF (ASSOCIATED(timestop_hook)) THEN
CALL timestop_hook(handle)
ELSE
IF (handle /= -1) &
CALL cp_abort(cp__l("base_hooks.F", __LINE__), "Got wrong handle")
END IF
END SUBROUTINE timestop
!
**************************************************************************************************
!> \brief CPASSERT handler
!> \param filename ...
!> \param lineNr ...
!> \author Ole Schuett
!
**************************************************************************************************
SUBROUTINE cp__a(filename, lineNr)
CHARACTER(len=*), INTENT(in) :: filename
INTEGER, INTENT(in) :: lineNr
CALL cp_abort(location=cp__l(filename, lineNr), message="CPASSERT failed")
! compiler hint
STOP "Never return from here"
END SUBROUTINE cp__a
!
**************************************************************************************************
!> \brief CPABORT handler
!> \param filename ...
!> \param lineNr ...
!> \param message ...
!> \author Ole Schuett
!
**************************************************************************************************
SUBROUTINE cp__b(filename, lineNr, message)
CHARACTER(len=*), INTENT(in) :: filename
INTEGER, INTENT(in) :: lineNr
CHARACTER(len=*), INTENT(in) :: message
CALL cp_abort(location=cp__l(filename, lineNr), message=message)
! compiler hint
STOP "Never return from here"
END SUBROUTINE cp__b
!
**************************************************************************************************
!> \brief CPWARN handler
!> \param filename ...
!> \param lineNr ...
!> \param message ...
!> \author Ole Schuett
!
**************************************************************************************************
SUBROUTINE cp__w(filename, lineNr, message)
CHARACTER(len=*), INTENT(in) :: filename
INTEGER, INTENT(in) :: lineNr
CHARACTER(len=*), INTENT(in) :: message
CALL cp_warn(location=cp__l(filename, lineNr), message=message)
END SUBROUTINE cp__w
!
**************************************************************************************************
!> \brief CPHINT handler
!> \param filename ...
!> \param lineNr ...
!> \param message ...
!> \author Hans Pabst
!
**************************************************************************************************
SUBROUTINE cp__h(filename, lineNr, message)
CHARACTER(len=*), INTENT(in) :: filename
INTEGER, INTENT(in) :: lineNr
CHARACTER(len=*), INTENT(in) :: message
CALL cp_hint(location=cp__l(filename, lineNr), message=message)
END SUBROUTINE cp__h
/***************************************************************************************************
\brief Helper routine to assemble __LOCATION__
\param filename ...
\param lineNr ...
\return ...
\author Ole Schuett
***************************************************************************************************/
char* cp__l(char *filename, int lineNr)
{
char *location;
char lineNr_str[15];
WRITE (lineNr_str, FMT='(I10)') lineNr
location = TRIM(filename)//":"//TRIM(ADJUSTL(lineNr_str))
return location;
}

60
src/base/base_uses.cpp
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@ -1,60 +0,0 @@
#ifndef _BASE_USES_H
#define _BASE_USES_H
// Basic use statements and preprocessor macros
// should be included in the use statements
int cp__a, cp__b, cp__w, cp__h, cp__l, cp_abort, cp_warn, cp_hint, timeset, timestop;
#if defined(__OFFLOAD_CUDA) || defined(__OFFLOAD_HIP)
#define __OFFLOAD
#endif
// Check for OpenMP early on - ideally before the compiler fails with a cryptic message.
#if !defined(_OPENMP)
"OpenMP is required. Please add the corresponding flag (eg. -fopenmp for GFortran) to your
Fortran compiler flags."
#endif
// Dangerous: Full path can be arbitrarily long and might overflow Fortran line.
#if !defined(__SHORT_FILE__)
#define __SHORT_FILE__ __FILE__
#endif
#define __LOCATION__ cp__l(__SHORT_FILE__,__LINE__)
#define CPWARN(msg) CALL cp__w(__SHORT_FILE__,__LINE__,msg)
#define CPABORT(msg) CALL cp__b(__SHORT_FILE__,__LINE__,msg)
// In contrast to CPWARN, the warning counter is not increased
#define CPHINT(msg) CALL cp__h(__SHORT_FILE__,__LINE__,msg)
// CPASSERT can be elided if NDEBUG is defined.
#if defined(NDEBUG)
# define CPASSERT(cond)
#else
# define CPASSERT(cond) IF(.NOT.(cond))CALL cp__a(__SHORT_FILE__,__LINE__)
#endif
// The MARK_USED macro can be used to mark an argument/variable as used. It is intended to make
// it possible to switch on -Werror=unused-dummy-argument, but deal elegantly with, e.g.,
// library wrapper routines that take arguments only used if the library is linked in.
// This code should be valid for any Fortran variable, is always standard conforming,
// and will be optimized away completely by the compiler
#define MARK_USED(foo) IF(.FALSE.)THEN; DO ; IF(SIZE(SHAPE(foo))==-1) EXIT ; END DO ; ENDIF
// Calculate version number from 2 or 3 components. Can be used for comparison, e.g.,
// CPVERSION3(4, 9, 0) <= CPVERSION3(__GNUC__, __GNUC_MINOR__, __GNUC_PATCHLEVEL__)
// CPVERSION(8, 0) <= CPVERSION(__GNUC__, __GNUC_MINOR__)
#define CPVERSION2(MAJOR, MINOR) ((MAJOR) * 10000 + (MINOR) * 100)
#define CPVERSION3(MAJOR, MINOR, UPDATE) (CPVERSION2(MAJOR, MINOR) + (UPDATE))
#define CPVERSION CPVERSION2
// gfortran before 8.3 complains about internal symbols not being specified in
// any data clause when using DEFAULT(NONE) and OOP procedures are called from
// within the parallel region.
#if __GNUC__ < 8 || (__GNUC__ == 8 && (__GNUC_MINOR__ < 3))
#define OMP_DEFAULT_NONE_WITH_OOP SHARED
#else
#define OMP_DEFAULT_NONE_WITH_OOP NONE
#endif
#endif

52
src/base/kinds.cpp
View file

@ -1,52 +0,0 @@
/*------------------------------------------------------------------------------------------------
CP2K: A general program to perform molecular dynamics simulations
Copyright 2000-2023 CP2K developers group <https://cp2k.org>
SPDX-License-Identifier: GPL-2.0-or-later
-------------------------------------------------------------------------------------------------*/
class kinds {
public:
/***************************************************************************************************
\brief Print informations about the used data types.
\param iw ...
\par History
Adapted by JGH for Cp2k
\author Matthias Krack
***************************************************************************************************/
void print_kind_info(int iw)
{
WRITE (iw, '( /, T2, A )') 'DATA TYPE INFORMATION:'
WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &
'REAL: Data type name:', 'dp', ' Kind value:', KIND(0.0_dp), &
' Precision:', PRECISION(0.0_dp), &
' Smallest non-negligible quantity relative to 1:', &
EPSILON(0.0_dp), &
' Smallest positive number:', TINY(0.0_dp), &
' Largest representable number:', HUGE(0.0_dp)
WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &
' Data type name:', 'sp', ' Kind value:', KIND(0.0_sp), &
' Precision:', PRECISION(0.0_sp), &
' Smallest non-negligible quantity relative to 1:', &
EPSILON(0.0_sp), &
' Smallest positive number:', TINY(0.0_sp), &
' Largest representable number:', HUGE(0.0_sp)
WRITE (iw, '( /,T2,A,T72,A,4(/,T2,A,T61,I20) )') &
'INTEGER: Data type name:', '(default)', ' Kind value:', &
KIND(0), &
' Bit size:', BIT_SIZE(0), &
' Largest representable number:', HUGE(0)
WRITE (iw, '( /,T2,A,T72,A,/,T2,A,T75,I6,/ )') &
'LOGICAL: Data type name:', '(default)', &
' Kind value:', KIND(.TRUE.)
WRITE (iw, '( /,T2,A,T72,A,/,T2,A,T75,I6,/ )') &
'CHARACTER: Data type name:', '(default)', &
' Kind value:', KIND('C')
}
}

341
src/cp2k_info.cpp
View file

@ -1,341 +0,0 @@
/*--------------------------------------------------------------------------------------------------
CP2K: A general program to perform molecular dynamics simulations
Copyright 2000-2023 CP2K developers group <https://cp2k.org>
SPDX-License-Identifier: GPL-2.0-or-later
--------------------------------------------------------------------------------------------------*/
/***************************************************************************************************
\brief some minimal info about CP2K, including its version and license
\par History
- created (2007-09, Joost VandeVondele)
- moved into this module information related to runtime:pid, user_name,
host_name, cwd, datx (2009-06, Teodoro Laino)
\author Joost VandeVondele
***************************************************************************************************/
#include <string>
#include "./base/base.h"
class cp2k_info {
private:
char *moduleN = "cp2k_info";
public:
void cp2k_flags();
void print_cp2k_license();
void get_runtime_info();
void write_restart_header();
int cp2k_version, cp2k_year, cp2k_home;
int compile_arch, compile_date, compile_host, compile_revision;
#if defined(__COMPILE_REVISION)
char *compile_revision = __COMPILE_REVISION;
#else
char *compile_revision = "unknown";
#endif
char *cp2k_version = "CP2K version 2023.2 (Development Version)";
char *cp2k_year = "2023";
char *cp2k_home = "https://www.cp2k.org/";
// compile time information
#if defined(__COMPILE_ARCH)
char *compile_arch = __COMPILE_ARCH;
#else
char *compile_arch = "unknown: -D__COMPILE_ARCH=?";
#endif
#if defined(__COMPILE_DATE)
char *compile_date = __COMPILE_DATE;
#else
char *compile_date = "unknown: -D__COMPILE_DATE=?";
#endif
#if defined(__COMPILE_HOST)
char *compile_host = __COMPILE_HOST;
#else
char *compile_host = "unknown: -D__COMPILE_HOST=?";
#endif
// Local runtime informations
char r_datx[26];
char r_cwd[default_path_length];
char r_host_name[default_string_length], r_user_name[default_string_length];
int r_pid;
};
/***************************************************************************************************
\brief list all compile time options that influence the capabilities of cp2k.
All new flags should be added here (and be unique grep-able)
\return ...
***************************************************************************************************/
char* cp2k_info::cp2k_flags()
{
char flags[10*default_string_length];
char tmp_str[default_string_length];
std::strncpy(flags,"cp2kflags:", sizeof(flags));
// Ensure that tmp_str is used to silence compiler warnings
std::strncpy(tmp_str, "", sizeof(tmp_str);
flags = TRIM(flags)//TRIM(tmp_str)
#if defined(NDEBUG);
flags = TRIM(flags)//" ndebug"
#endif
flags = TRIM(flags)//" omp"
#if defined(__LIBINT)
flags = TRIM(flags)//" libint"
#endif
#if defined(__FFTW3)
flags = TRIM(flags)//" fftw3"
#endif
#if defined(__FFTW3_MKL)
flags = TRIM(flags)//" fftw3_mkl"
#endif
#if defined(__LIBXC)
flags = TRIM(flags)//" libxc"
#endif
#if defined(__LIBPEXSI)
flags = TRIM(flags)//" pexsi"
#endif
#if defined(__ELPA)
flags = TRIM(flags)//" elpa"
#endif
#if defined(__ELPA_NVIDIA_GPU)
flags = TRIM(flags)//" elpa_nvidia_gpu"
#endif
#if defined(__ELPA_AMD_GPU)
flags = TRIM(flags)//" elpa_amd_gpu"
#endif
#if defined(__ELPA_INTEL_GPU)
flags = TRIM(flags)//" elpa_intel_gpu"
#endif
#if defined(__parallel)
flags = TRIM(flags)//" parallel"
#endif
#if defined(__MPI_F08)
flags = TRIM(flags)//" mpi_f08"
#endif
#if defined(__SCALAPACK)
flags = TRIM(flags)//" scalapack"
#endif
#if defined(__COSMA)
flags = TRIM(flags)//" cosma"
#endif
#if defined(__QUIP)
flags = TRIM(flags)//" quip"
#endif
#if defined(__HAS_PATCHED_CUFFT_70)
flags = TRIM(flags)//" patched_cufft_70"
#endif
#if defined(__PW_FPGA)
flags = TRIM(flags)//" pw_fpga"
#endif
#if defined(__PW_FPGA_SP)
flags = TRIM(flags)//" pw_fpga_sp"
#endif
#if defined(__LIBXSMM)
flags = TRIM(flags)//" xsmm"
#endif
#if defined(__CRAY_PM_ACCEL_ENERGY)
flags = TRIM(flags)//" cray_pm_accel_energy"
#endif
#if defined(__CRAY_PM_ENERGY)
flags = TRIM(flags)//" cray_pm_energy"
#endif
#if defined(__CRAY_PM_FAKE_ENERGY)
flags = TRIM(flags)//" cray_pm_fake_energy"
#endif
#if defined(__DBCSR_ACC)
flags = TRIM(flags)//" dbcsr_acc"
#endif
#if defined(__MAX_CONTR)
CALL integer_to_string(__MAX_CONTR, tmp_str)
flags = TRIM(flags)//" max_contr="//TRIM(tmp_str)
#endif
#if defined(__NO_SOCKETS)
flags = TRIM(flags)//" no_sockets"
#endif
#if defined(__NO_MPI_THREAD_SUPPORT_CHECK)
flags = TRIM(flags)//" no_mpi_thread_support_check"
#endif
#if defined(__NO_STATM_ACCESS)
flags = TRIM(flags)//" no_statm_access"
#endif
#if defined(__MINGW)
flags = TRIM(flags)//" mingw"
#endif
#if defined(__PW_CUDA_NO_HOSTALLOC)
flags = TRIM(flags)//" pw_cuda_no_hostalloc"
#endif
#if defined(__STATM_RESIDENT)
flags = TRIM(flags)//" statm_resident"
#endif
#if defined(__STATM_TOTAL)
flags = TRIM(flags)//" statm_total"
#endif
#if defined(__PLUMED2)
flags = TRIM(flags)//" plumed2"
#endif
#if defined(__HAS_IEEE_EXCEPTIONS)
flags = TRIM(flags)//" has_ieee_exceptions"
#endif
#if defined(__NO_ABORT)
flags = TRIM(flags)//" no_abort"
#endif
#if defined(__SPGLIB)
flags = TRIM(flags)//" spglib"
#endif
#if defined(__ACCELERATE)
flags = TRIM(flags)//" accelerate"
#endif
#if defined(__MKL)
flags = TRIM(flags)//" mkl"
#endif
#if defined(__SIRIUS)
flags = TRIM(flags)//" sirius"
#endif
#if defined(__CHECK_DIAG)
flags = TRIM(flags)//" check_diag"
#endif
#if defined(__LIBVORI)
flags = TRIM(flags)//" libvori"
flags = TRIM(flags)//" libbqb"
#endif
#if defined(__LIBMAXWELL)
flags = TRIM(flags)//" libmaxwell"
#endif
#if defined(__LIBTORCH)
flags = TRIM(flags)//" libtorch"
#endif
#if defined(__OFFLOAD_CUDA)
flags = TRIM(flags)//" offload_cuda"
#endif
#if defined(__OFFLOAD_HIP)
flags = TRIM(flags)//" offload_hip"
#endif
#if defined(__NO_OFFLOAD_GRID)
flags = TRIM(flags)//" no_offload_grid"
#endif
#if defined(__NO_OFFLOAD_DBM)
flags = TRIM(flags)//" no_offload_dbm"
#endif
#if defined(__NO_OFFLOAD_PW)
flags = TRIM(flags)//" no_offload_pw"
#endif
#if defined(__OFFLOAD_PROFILING)
flags = TRIM(flags)//" offload_profiling"
#endif
#if defined(__SPLA) && defined(__OFFLOAD_GEMM)
flags = TRIM(flags)//" spla_gemm_offloading"
#endif
#if defined(__CUSOLVERMP)
flags = TRIM(flags)//" cusolvermp"
#endif
#if defined(__LIBVDWXC)
flags = TRIM(flags)//" libvdwxc"
#endif
#if defined(__HDF5)
flags = TRIM(flags)//" hdf5"
#endif
return flags;
}
/***************************************************************************************************
\brief ...
\param iunit ...
***************************************************************************************************/
void cp2k_info::print_cp2k_license(int iunit)
{
WRITE (UNIT=iunit, FMT="(T2,A)") &
"******************************************************************************", &
"* *", &
"* CP2K: A general program to perform molecular dynamics simulations *", &
"* Copyright (C) 2000-2023 CP2K developer group <https://www.cp2k.org/> *", &
"* *", &
"* This program is free software: you can redistribute it and/or modify *", &
"* it under the terms of the GNU General Public License as published by *", &
"* the Free Software Foundation, either version 2 of the License, or *", &
"* (at your option) any later version. *", &
"* *", &
"* This program is distributed in the hope that it will be useful, *", &
"* but WITHOUT ANY WARRANTY; without even the implied warranty of *", &
"* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *", &
"* GNU General Public License for more details. *", &
"* *", &
"* You should have received a copy of the GNU General Public License *", &
"* along with this program. If not, see <https://www.gnu.org/licenses/>. *", &
"* *", &
"******************************************************************************";
}
/***************************************************************************************************
\brief ...
***************************************************************************************************/
void cp2k_info::get_runtime_info()
{
r_datx = "";
r_cwd = "";
r_host_name = "";
r_user_name = "";
r_pid = -1;
m_getpid(r_pid)
CALL m_getlog(r_user_name)
CALL m_hostnm(r_host_name)
CALL m_datum(r_datx)
CALL m_getcwd(r_cwd)
}
/***************************************************************************************************
\brief Writes the header for the restart file
\param iunit ...
\par History
01.2008 [created] - Split from write_restart
\author Teodoro Laino - University of Zurich - 01.2008
***************************************************************************************************/
void cp2k_info::write_restart_header(int iunit)
{
char cwd[256], datx[256];
m_datum(datx);
m_getcwd(cwd);
WRITE (UNIT=iunit, FMT="(T2,A)") "# Version information for this restart file "
WRITE (UNIT=iunit, FMT="(T2,A)") "# current date "//TRIM(datx)
WRITE (UNIT=iunit, FMT="(T2,A)") "# current working dir "//TRIM(cwd)
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled at", &
ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled on", &
ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled for", &
ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Source code revision number", &
ADJUSTR(compile_revision)
}

1675
src/qs_environment_types.cpp
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