From b567cd891f5757292892363940e9da6baf2e7330 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 09:46:11 +0200 Subject: [PATCH 01/28] Fix f77zmq --- configure | 8 ++++++-- external/qp2-dependencies | 2 +- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/configure b/configure index 5b50d0d7..9b4c4b03 100755 --- a/configure +++ b/configure @@ -17,7 +17,11 @@ git submodule init git submodule update # Update ARM or x86 dependencies -ARCHITECTURE=$(uname -m) +SYSTEM=$(uname -s) +if [[ $SYSTEM = "Linux" ]] ; then + SYSTEM="" +fi +ARCHITECTURE=$(uname -m)$SYSTEM cd ${QP_ROOT}/external/qp2-dependencies git checkout master git pull @@ -232,7 +236,7 @@ EOF execute << EOF cd "\${QP_ROOT}"/external - tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.2.tar.gz + tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.?.tar.gz cd f77-zmq-* ./configure --prefix=\$QP_ROOT export ZMQ_H="\$QP_ROOT"/include/zmq.h diff --git a/external/qp2-dependencies b/external/qp2-dependencies index ce14f57b..fd43778e 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4 +Subproject commit fd43778e12bb5858c4c780c34346be0f158b8cc7 From 6757810f566384c8cb053a50631adc2bf5c72627 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 10:10:28 +0200 Subject: [PATCH 02/28] Added config/gfortran_macos.cfg --- config/gfortran_macos.cfg | 62 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 62 insertions(+) create mode 100644 config/gfortran_macos.cfg diff --git a/config/gfortran_macos.cfg b/config/gfortran_macos.cfg new file mode 100644 index 00000000..b7781a68 --- /dev/null +++ b/config/gfortran_macos.cfg @@ -0,0 +1,62 @@ +# Common flags +############## +# +# -ffree-line-length-none : Needed for IRPF90 which produces long lines +# -lblas -llapack : Link with libblas and liblapack libraries provided by the system +# -I . : Include the curent directory (Mandatory) +# +# --ninja : Allow the utilisation of ninja. (Mandatory) +# --align=32 : Align all provided arrays on a 32-byte boundary +# +# +[COMMON] +FC : gfortran -ffree-line-length-none -I . -g -fPIC +LAPACK_LIB : -llapack -lblas +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations. +# It also enables optimizations that are not valid +# for all standard-compliant programs. It turns on +# -ffast-math and the Fortran-specific +# -fno-protect-parens and -fstack-arrays. +[OPT] +FCFLAGS : -Ofast -march=native + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -Ofast + +# Debugging flags +################# +# +# -fcheck=all : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# +[DEBUG] +FCFLAGS : -fcheck=all -g + +# OpenMP flags +################# +# +[OPENMP] +FC : -fopenmp +IRPF90_FLAGS : --openmp + From a2b2c9958a15a58287a24fd5bc8bfdef98e450ca Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 10:13:44 +0200 Subject: [PATCH 03/28] Fixed huge_tlb flag on mac --- src/utils/fortran_mmap.c | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/utils/fortran_mmap.c b/src/utils/fortran_mmap.c index 52df2476..ea37c582 100644 --- a/src/utils/fortran_mmap.c +++ b/src/utils/fortran_mmap.c @@ -22,7 +22,11 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only) perror("Error opening mmap file for reading"); exit(EXIT_FAILURE); } +#ifdef _GNU_SOURCE map = mmap(NULL, bytes, PROT_READ, MAP_SHARED | MAP_HUGETLB, fd, 0); +#else + map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0); +#endif if (map == MAP_FAILED) { /* try again without huge pages */ map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0); @@ -53,7 +57,11 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only) exit(EXIT_FAILURE); } +#ifdef _GNU_SOURCE map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED | MAP_HUGETLB, fd, 0); +#else + map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0); +#endif if (map == MAP_FAILED) { /* try again without huge pages */ map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0); From b51679b35ecc59ea8746401cc0e9b8cc14aace0a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 11:20:51 +0200 Subject: [PATCH 04/28] Fix zcat --- bin/zcat | 15 +++++++++++++++ configure | 1 + external/qp2-dependencies | 2 +- scripts/compilation/qp_create_ninja | 3 ++- src/ezfio_files/00.create.bats | 1 - 5 files changed, 19 insertions(+), 3 deletions(-) create mode 100755 bin/zcat diff --git a/bin/zcat b/bin/zcat new file mode 100755 index 00000000..ebf64b7d --- /dev/null +++ b/bin/zcat @@ -0,0 +1,15 @@ +#!/usr/bin/env python3 + +import sys +import gzip + +# Check if a file path has been provided +if len(sys.argv) < 2: + print("Usage: zcat ") + sys.exit(1) + +# Open the gzip file +with gzip.open(sys.argv[1], "rt") as f: + # Read the contents of the file and print to standard output + print(f.read()) + diff --git a/configure b/configure index 9b4c4b03..d4e27ede 100755 --- a/configure +++ b/configure @@ -226,6 +226,7 @@ EOF cd "\${QP_ROOT}"/external tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz cd zeromq-* + [[ ${SYSTEM} = Darwin ]] && ./autogen.sh ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no make -j 8 make install diff --git a/external/qp2-dependencies b/external/qp2-dependencies index fd43778e..b9e877d9 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit fd43778e12bb5858c4c780c34346be0f158b8cc7 +Subproject commit b9e877d9a9444a2aac23ec94b4a174caa4a10dd2 diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja index aad85778..aa93afb3 100755 --- a/scripts/compilation/qp_create_ninja +++ b/scripts/compilation/qp_create_ninja @@ -40,7 +40,8 @@ from qp_path import QP_ROOT, QP_SRC, QP_EZFIO LIB = " -lz" EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a") -ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " " + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl" +ZMQ_LIB = "-lzmq -lf77zmq" +#ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " " + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl" ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja") ROOT_BUILD_NINJA_EXP = join(QP_ROOT, "config", "build.ninja") ROOT_BUILD_NINJA_EXP_tmp = join(QP_ROOT, "config", "build.ninja.tmp") diff --git a/src/ezfio_files/00.create.bats b/src/ezfio_files/00.create.bats index cfa6247d..496519f4 100644 --- a/src/ezfio_files/00.create.bats +++ b/src/ezfio_files/00.create.bats @@ -25,7 +25,6 @@ function run { @test "B-B" { - qp set_file b2_stretched.ezfio run b2_stretched.zmt 1 0 6-31g } From b2a593dd2fc8326a03defd20d7f30aa6b0291b4a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 11:27:51 +0200 Subject: [PATCH 05/28] Improved zcat --- bin/zcat | 27 +++++++++++++++++---------- 1 file changed, 17 insertions(+), 10 deletions(-) diff --git a/bin/zcat b/bin/zcat index ebf64b7d..ae11ce84 100755 --- a/bin/zcat +++ b/bin/zcat @@ -1,15 +1,22 @@ -#!/usr/bin/env python3 +#!/bin/bash +# On Darwin: try gzcat if available, otherwise use Python + +if [[ $(uname -s) = Darwin ]] ; then + which gzcat &> /dev/null + if [[ $? -eq 0 ]] ; then + exec gzcat $@ + else + + exec python3 << EOF import sys import gzip - -# Check if a file path has been provided -if len(sys.argv) < 2: - print("Usage: zcat ") - sys.exit(1) - -# Open the gzip file -with gzip.open(sys.argv[1], "rt") as f: - # Read the contents of the file and print to standard output +with gzip.open("$1", "rt") as f: print(f.read()) +EOF + fi +else + command=$(which -a zcat | grep -v 'qp2/bin/' | head -1) + exec command +fi From fd1494482ff9f5d1748f84736611ecbcf51f770b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 11:37:26 +0200 Subject: [PATCH 06/28] Fix create_executables_list.sh on Darwin --- scripts/module/create_executables_list.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh index 67e1aba2..74880249 100755 --- a/scripts/module/create_executables_list.sh +++ b/scripts/module/create_executables_list.sh @@ -11,7 +11,7 @@ fi cd ${QP_ROOT}/data rm -f executables -EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -executable -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) +EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -perm +111 -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) for EXE in $EXES do From 0db547ab4b881d12a44ce4944f74874f006e6c9a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 12:22:04 +0200 Subject: [PATCH 07/28] Fix RSS on mac --- src/utils/memory.irp.f | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/utils/memory.irp.f b/src/utils/memory.irp.f index d5a066a1..336ac6ac 100644 --- a/src/utils/memory.irp.f +++ b/src/utils/memory.irp.f @@ -29,6 +29,8 @@ subroutine resident_memory(value) call usleep(10) value = 0.d0 +IRP_IF MACOS +IRP_ELSE iunit = getUnitAndOpen('/proc/self/status','r') do read(iunit,*,err=10,end=20) key, value @@ -39,6 +41,7 @@ subroutine resident_memory(value) end do 20 continue close(iunit) +IRP_ENDIF value = value / (1024.d0*1024.d0) call omp_unset_lock(file_lock) end function @@ -53,6 +56,9 @@ subroutine total_memory(value) character*(32) :: key double precision, intent(out) :: value + value = 0.d0 +IRP_IF MACOS +IRP_ELSE iunit = getUnitAndOpen('/proc/self/status','r') do read(iunit,*,err=10,end=20) key, value @@ -63,6 +69,7 @@ subroutine total_memory(value) end do 20 continue close(iunit) +IRP_ENDIF value = value / (1024.d0*1024.d0) end function From 7a6598f6ddf9e84ce09962a1b66c0d4adfcbb334 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 12:33:27 +0200 Subject: [PATCH 08/28] Fix oom killer on MacOS --- src/ezfio_files/ezfio.irp.f | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/ezfio_files/ezfio.irp.f b/src/ezfio_files/ezfio.irp.f index 4f53b173..cc1ceb4e 100644 --- a/src/ezfio_files/ezfio.irp.f +++ b/src/ezfio_files/ezfio.irp.f @@ -31,6 +31,8 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ] call ezfio_set_file(ezfio_filename) +IRP_IF MACOS +IRP_ELSE ! Adjust out-of-memory killer flag such that the current process will be ! killed first by the OOM killer, allowing compute nodes to survive integer :: getpid @@ -38,6 +40,7 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ] write(pidc,*) getpid() write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj' call system(command) +IRP_ENDIF PROVIDE file_lock From e920be45876fc2cd3d4d2a409fb5c7ee08898dc8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 12:43:31 +0200 Subject: [PATCH 09/28] python -> python3 --- external/qp2-dependencies | 2 +- src/nuclei/write_pt_charges.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/external/qp2-dependencies b/external/qp2-dependencies index b9e877d9..fd43778e 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit b9e877d9a9444a2aac23ec94b4a174caa4a10dd2 +Subproject commit fd43778e12bb5858c4c780c34346be0f158b8cc7 diff --git a/src/nuclei/write_pt_charges.py b/src/nuclei/write_pt_charges.py index 6dbcd5b8..dffe469b 100644 --- a/src/nuclei/write_pt_charges.py +++ b/src/nuclei/write_pt_charges.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python3 import os import sys @@ -52,7 +52,7 @@ fncharges.write(" "+str(n_charges)+'\n') fncharges.close() mv_in_ezfio(EZFIO,tmp) -# Write the file containing the charges and set in EZFIO folder +# Write the file containing the charges and set in EZFIO folder tmp="pts_charge_z" fcharges = open(tmp,'w') fcharges.write(" 1\n") From d64dfb3d5959ae63296482b867149adc6c8199a8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 12:45:15 +0200 Subject: [PATCH 10/28] Python -> Python3 --- src/hartree_fock/10.hf.bats | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index df566032..85e98ecc 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -39,7 +39,7 @@ rm -rf $EZFIO qp create_ezfio -b def2-svp hcn.xyz -o $EZFIO qp run scf mv hcn_charges.xyz ${EZFIO}_point_charges.xyz -python write_pt_charges.py ${EZFIO} +python3 write_pt_charges.py ${EZFIO} qp set nuclei point_charges True qp run scf | tee ${EZFIO}.pt_charges.out energy="$(ezfio get hartree_fock energy)" From 6a47bb309dac85a900291da319030668c664a4d4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 12:47:54 +0200 Subject: [PATCH 11/28] Add python bash in bin --- bin/python | 4 ++++ 1 file changed, 4 insertions(+) create mode 100755 bin/python diff --git a/bin/python b/bin/python new file mode 100755 index 00000000..c5b1d08f --- /dev/null +++ b/bin/python @@ -0,0 +1,4 @@ +#!/bin/bash + +exec python3 $@ + From 538b6bf149dea036bf413f86690d26795f5b8d2f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 13:03:46 +0200 Subject: [PATCH 12/28] introduce std=legacy flag --- config/gfortran_macos.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/config/gfortran_macos.cfg b/config/gfortran_macos.cfg index b7781a68..4fffca29 100644 --- a/config/gfortran_macos.cfg +++ b/config/gfortran_macos.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -ffree-line-length-none -I . -g -fPIC +FC : gfortran -ffree-line-length-none -I . -g -fPIC -std=legacy LAPACK_LIB : -llapack -lblas IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS From 1cbb555220d718989de7f10a6c0a6e80a6a00875 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 14:26:09 +0200 Subject: [PATCH 13/28] Added -std=legacy to gfortran files --- config/gfortran.cfg | 2 +- config/gfortran_armpl.cfg | 2 +- config/gfortran_avx.cfg | 2 +- config/gfortran_debug.cfg | 2 +- config/gfortran_mpi.cfg | 2 +- config/gfortran_openblas.cfg | 2 +- 6 files changed, 6 insertions(+), 6 deletions(-) diff --git a/config/gfortran.cfg b/config/gfortran.cfg index 33ce48ba..41181c32 100644 --- a/config/gfortran.cfg +++ b/config/gfortran.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native +FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy LAPACK_LIB : -lblas -llapack IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED diff --git a/config/gfortran_armpl.cfg b/config/gfortran_armpl.cfg index fb5ee1cc..db0904e2 100644 --- a/config/gfortran_armpl.cfg +++ b/config/gfortran_armpl.cfg @@ -13,7 +13,7 @@ # # [COMMON] -FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native +FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy LAPACK_LIB : -larmpl_lp64 IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED diff --git a/config/gfortran_avx.cfg b/config/gfortran_avx.cfg index 747dff67..5b51c640 100644 --- a/config/gfortran_avx.cfg +++ b/config/gfortran_avx.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC +FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy LAPACK_LIB : -llapack -lblas IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg index 51e5a500..f903142a 100644 --- a/config/gfortran_debug.cfg +++ b/config/gfortran_debug.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -g -ffree-line-length-none -I . -fPIC +FC : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy LAPACK_LIB : -lblas -llapack IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED diff --git a/config/gfortran_mpi.cfg b/config/gfortran_mpi.cfg index 1af3ca45..7cc88f1f 100644 --- a/config/gfortran_mpi.cfg +++ b/config/gfortran_mpi.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : mpif90 -ffree-line-length-none -I . -g -fPIC +FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy LAPACK_LIB : -lblas -llapack IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED diff --git a/config/gfortran_openblas.cfg b/config/gfortran_openblas.cfg index ab67d8c3..5db46fce 100644 --- a/config/gfortran_openblas.cfg +++ b/config/gfortran_openblas.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native +FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy LAPACK_LIB : -lopenblas IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED From 5e555a269657cf6121fd024014a79ad93a76947e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 14:34:11 +0200 Subject: [PATCH 14/28] Update qpsh for Darwin --- bin/qpsh | 3 ++- external/qp2-dependencies | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/bin/qpsh b/bin/qpsh index 1c511248..8db562bb 100755 --- a/bin/qpsh +++ b/bin/qpsh @@ -1,6 +1,7 @@ #!/bin/bash -export QP_ROOT=$(dirname "$(readlink -f "$0")")/.. +REALPATH=$( cd "$(dirname "$0")" ; pwd -P ) +export QP_ROOT=${REALPATH}/.. bash --init-file <(cat << EOF [[ -f /etc/bashrc ]] && source /etc/bashrc diff --git a/external/qp2-dependencies b/external/qp2-dependencies index fd43778e..b9e877d9 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit fd43778e12bb5858c4c780c34346be0f158b8cc7 +Subproject commit b9e877d9a9444a2aac23ec94b4a174caa4a10dd2 From 85ba1583d517fa85044af8e1c48d7d4d82814344 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 14:45:44 +0200 Subject: [PATCH 15/28] Fix configure for Linux --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index d4e27ede..3dd03017 100755 --- a/configure +++ b/configure @@ -226,7 +226,7 @@ EOF cd "\${QP_ROOT}"/external tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz cd zeromq-* - [[ ${SYSTEM} = Darwin ]] && ./autogen.sh + [[ "${SYSTEM}" = "Darwin" ]] && ./autogen.sh ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no make -j 8 make install From 3632cb9c706f602a78954dddcba4ad3b26edea5b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 14:52:03 +0200 Subject: [PATCH 16/28] Fix -lzmq --- scripts/compilation/qp_create_ninja | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja index aa93afb3..167dbca9 100755 --- a/scripts/compilation/qp_create_ninja +++ b/scripts/compilation/qp_create_ninja @@ -40,7 +40,7 @@ from qp_path import QP_ROOT, QP_SRC, QP_EZFIO LIB = " -lz" EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a") -ZMQ_LIB = "-lzmq -lf77zmq" +ZMQ_LIB = "-lf77zmq -lzmq" #ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " " + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl" ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja") ROOT_BUILD_NINJA_EXP = join(QP_ROOT, "config", "build.ninja") From 2bd1a07b6cdc9ae367722cf15ad65eb77caebbad Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 15:55:43 +0200 Subject: [PATCH 17/28] Fix zcat --- bin/zcat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/zcat b/bin/zcat index ae11ce84..715d4842 100755 --- a/bin/zcat +++ b/bin/zcat @@ -17,6 +17,6 @@ EOF fi else command=$(which -a zcat | grep -v 'qp2/bin/' | head -1) - exec command + exec $command $@ fi From f66ee4343abb41c993727982424d3a17972b3aa0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Apr 2023 16:02:43 +0200 Subject: [PATCH 18/28] Fixed minor bugs --- scripts/module/create_executables_list.sh | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh index 74880249..41d8853d 100755 --- a/scripts/module/create_executables_list.sh +++ b/scripts/module/create_executables_list.sh @@ -11,7 +11,11 @@ fi cd ${QP_ROOT}/data rm -f executables +if [[ "$(uname -s)" = "Darwin" ]] ; then EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -perm +111 -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) +else +EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -executable -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) +fi for EXE in $EXES do From aa9ad710a9ec36376cf647e74be1eaab056d6146 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 19 Oct 2023 17:42:27 +0200 Subject: [PATCH 19/28] add lib64 to library_path --- etc/paths.rc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/etc/paths.rc b/etc/paths.rc index 84c2d12f..dc1741e8 100644 --- a/etc/paths.rc +++ b/etc/paths.rc @@ -32,7 +32,7 @@ export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PY export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml) -export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib) +export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) From 88010afecdc4be310e2ea3eef0cea411bb4e0b6c Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 25 Oct 2023 15:11:34 +0200 Subject: [PATCH 20/28] added jastrow mu(r) which seems to work --- src/non_h_ints_mu/jast_deriv_utils.irp.f | 86 +++++++++++++++++++++--- src/non_h_ints_mu/plot_mu_of_r.irp.f | 15 +++-- src/tc_keywords/EZFIO.cfg | 6 ++ src/tools/print_sorted_wf_coef.irp.f | 2 +- 4 files changed, 94 insertions(+), 15 deletions(-) diff --git a/src/non_h_ints_mu/jast_deriv_utils.irp.f b/src/non_h_ints_mu/jast_deriv_utils.irp.f index bcbe16af..745d00ad 100644 --- a/src/non_h_ints_mu/jast_deriv_utils.irp.f +++ b/src/non_h_ints_mu/jast_deriv_utils.irp.f @@ -99,6 +99,7 @@ subroutine grad1_j12_mu(r1, r2, grad) stop endif + grad = -grad return end subroutine grad1_j12_mu @@ -486,6 +487,13 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der) !!!!!!!!! rho1,rho2,rho1+rho2 call get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1) rho_tot = rho1 + rho2 +! if(rho_tot.lt.1.d-10)rho_tot = 1.d-10 + if(rho_tot.lt.1.d-10)then + mu_val = mu_erf + mu_der = 0.d0 + return + endif + if(rho_tot.lt.1.d-10)rho_tot = 1.d-10 inv_rho_tot = 1.d0/rho_tot ! f(rho) = mu_r_ct * rho**beta_rho_power + mu_erf @@ -506,18 +514,26 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der) ! d/dx1 f[rho(r1)] = [0.5 alpha / sqrt(rho(r1)) ] (d rho(r1) / dx1) ! ! d/dx1 (rho(r1) f[rho(r1)] = rho(r1) * d/dx1 f[rho(r1)] + f[rho(r1)] * d/dx1 rho(r1) - !!!!!!!!! rho1,rho2,rho1+rho2 call get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1) rho_tot = rho1 + rho2 +! if(rho_tot.lt.1.d-10)rho_tot = 1.d-10 + if(rho_tot.lt.1.d-10)then + mu_val = mu_erf + mu_der = 0.d0 + return + endif + if(rho_tot.lt.1.d-10)rho_tot = 1.d-10 inv_rho_tot = 1.d0/rho_tot - ! f(rho) = mu_r_ct * rho**beta_rho_power + mu_erf - call get_all_f_rho_simple(rho1,rho2,mu_r_ct,mu_erf,beta_rho_power,f_rho1,d_drho_f_rho1,f_rho2) + ! f(rho) = (mu_r_ct* rho)**beta_rho_power * erf(zeta_erf_mu_of_r * rho) + mu_eff * (1 - erf(zeta_erf_mu_of_r*rho)) + call get_all_f_rho_erf(rho1,rho2,mu_r_ct,beta_rho_power,mu_erf,zeta_erf_mu_of_r,f_rho1,d_drho_f_rho1,f_rho2) d_dx1_f_rho1(1:3) = d_drho_f_rho1 * grad_rho1(1:3) d_dx_rho_f_rho(1:3) = rho1 * d_dx1_f_rho1(1:3) + f_rho1 * grad_rho1(1:3) - mu_val = 0.5d0 * ( f_rho1 + f_rho2) - mu_der(1:3) = d_dx_rho_f_rho(1:3) + nume = rho1 * f_rho1 + rho2 * f_rho2 + mu_val = nume * inv_rho_tot + mu_der(1:3) = inv_rho_tot*inv_rho_tot * (rho_tot * d_dx_rho_f_rho(1:3) - grad_rho1(1:3) * nume) + else print *, ' j1b_type = ', j1b_type, 'not implemented yet' stop @@ -676,8 +692,17 @@ subroutine get_all_f_rho_simple(rho1,rho2,alpha,mu0,beta,f_rho1,d_drho_f_rho1,f_ double precision, intent(in) :: rho1,rho2,alpha,mu0,beta double precision, intent(out):: f_rho1,d_drho_f_rho1,f_rho2 double precision :: tmp - call f_mu_and_deriv_mu_simple(rho1,alpha,mu0,beta,f_rho1,d_drho_f_rho1) - call f_mu_and_deriv_mu_simple(rho2,alpha,mu0,beta,f_rho2,tmp) + if(rho1.lt.1.d-10)then + f_rho1 = 0.d0 + d_drho_f_rho1 = 0.d0 + else + call f_mu_and_deriv_mu_simple(rho1,alpha,mu0,beta,f_rho1,d_drho_f_rho1) + endif + if(rho2.lt.1.d-10)then + f_rho2 = 0.d0 + else + call f_mu_and_deriv_mu_simple(rho2,alpha,mu0,beta,f_rho2,tmp) + endif end subroutine f_mu_and_deriv_mu_simple(rho,alpha,mu0,beta,f_mu,d_drho_f_mu) @@ -691,10 +716,53 @@ subroutine f_mu_and_deriv_mu_simple(rho,alpha,mu0,beta,f_mu,d_drho_f_mu) END_DOC double precision, intent(in) :: rho,alpha,mu0,beta double precision, intent(out) :: f_mu,d_drho_f_mu - f_mu = alpha * (rho)**beta + mu0 - d_drho_f_mu = alpha * beta * rho**(beta-1.d0) + f_mu = alpha**beta * (rho)**beta + mu0 + d_drho_f_mu = alpha**beta * beta * rho**(beta-1.d0) end ! --- +subroutine f_mu_and_deriv_mu_erf(rho,alpha,zeta,mu0,beta,f_mu,d_drho_f_mu) + implicit none + include 'constants.include.F' + BEGIN_DOC +! function giving mu as a function of rho +! +! f_mu = (alpha * rho)**zeta * erf(beta * rho) + mu0 * (1 - erf(beta*rho)) +! +! and its derivative with respect to rho d_drho_f_mu +! +! d_drho_f_mu = 2 beta/sqrt(pi) * exp(-(beta*rho)**2) * ( (alpha*rho)**zeta - mu0) +! + alpha * zeta * (alpha *rho)**(zeta-1) * erf(beta*rho) + END_DOC + double precision, intent(in) :: rho,alpha,mu0,beta,zeta + double precision, intent(out) :: f_mu,d_drho_f_mu + f_mu = (alpha * rho)**zeta * derf(beta * rho) + mu0 * (1.d0 - derf(beta*rho)) + d_drho_f_mu = 2.d0 * beta * inv_sq_pi * dexp(-(beta*rho)**2) * ( (alpha*rho)**zeta - mu0) & + + alpha * zeta * (alpha *rho)**(zeta-1) * derf(beta*rho) + +end + + +subroutine get_all_f_rho_erf(rho1,rho2,alpha,zeta,mu0,beta,f_rho1,d_drho_f_rho1,f_rho2) + implicit none + BEGIN_DOC +! returns the values f(mu(r1)), f(mu(r2)) and d/drho(1) f(mu(r1)) +! with f_mu = (alpha * rho)**zeta * erf(beta * rho) + mu0 * (1 - erf(beta*rho)) + END_DOC + double precision, intent(in) :: rho1,rho2,alpha,mu0,beta,zeta + double precision, intent(out):: f_rho1,d_drho_f_rho1,f_rho2 + double precision :: tmp + if(rho1.lt.1.d-10)then + f_rho1 = mu_erf + d_drho_f_rho1 = 0.d0 + else + call f_mu_and_deriv_mu_erf(rho1,alpha,zeta,mu0,beta,f_rho1,d_drho_f_rho1) + endif + if(rho2.lt.1.d-10)then + f_rho2 = mu_erf + else + call f_mu_and_deriv_mu_erf(rho2,alpha,zeta,mu0,beta,f_rho2,tmp) + endif +end diff --git a/src/non_h_ints_mu/plot_mu_of_r.irp.f b/src/non_h_ints_mu/plot_mu_of_r.irp.f index 1100cd7c..3a5984bd 100644 --- a/src/non_h_ints_mu/plot_mu_of_r.irp.f +++ b/src/non_h_ints_mu/plot_mu_of_r.irp.f @@ -13,9 +13,9 @@ subroutine routine_print integer :: i_unit_output,getUnitAndOpen output=trim(ezfio_filename)//'.mu_of_r' i_unit_output = getUnitAndOpen(output,'w') - integer :: ipoint,nx - double precision :: xmax,xmin,r(3),dx - double precision :: mu_val, mu_der(3),dm_a,dm_b,grad + integer :: ipoint,nx,i + double precision :: xmax,xmin,r(3),dx,sigma + double precision :: mu_val, mu_der(3),dm_a,dm_b,grad,grad_dm_a(3), grad_dm_b(3) xmax = 5.D0 xmin = -5.D0 nx = 10000 @@ -24,10 +24,15 @@ subroutine routine_print r(1) = xmin do ipoint = 1, nx call mu_r_val_and_grad(r, r, mu_val, mu_der) - call dm_dft_alpha_beta_at_r(r,dm_a,dm_b) + call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b) + sigma = 0.d0 + do i = 1,3 + sigma += grad_dm_a(i)**2 + enddo + sigma=dsqrt(sigma) grad = mu_der(1)**2 + mu_der(2)**2 + mu_der(3)**2 grad = dsqrt(grad) - write(i_unit_output,'(100(F16.7,X))')r(1),mu_val,dm_a+dm_b,grad + write(i_unit_output,'(100(F16.7,X))')r(1),mu_val,dm_a+dm_b,grad,sigma/dm_a r(1) += dx enddo end diff --git a/src/tc_keywords/EZFIO.cfg b/src/tc_keywords/EZFIO.cfg index 9b9aaca8..0c993957 100644 --- a/src/tc_keywords/EZFIO.cfg +++ b/src/tc_keywords/EZFIO.cfg @@ -166,6 +166,12 @@ doc: a parameter used to define mu(r) interface: ezfio, provider, ocaml default: 0.5 +[zeta_erf_mu_of_r] +type: double precision +doc: a parameter used to define mu(r) +interface: ezfio, provider, ocaml +default: 10. + [thr_degen_tc] type: Threshold doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue diff --git a/src/tools/print_sorted_wf_coef.irp.f b/src/tools/print_sorted_wf_coef.irp.f index fa0f1eab..b3c0cb34 100644 --- a/src/tools/print_sorted_wf_coef.irp.f +++ b/src/tools/print_sorted_wf_coef.irp.f @@ -13,7 +13,7 @@ subroutine routine output=trim(ezfio_filename)//'.wf_sorted' i_unit_output = getUnitAndOpen(output,'w') do i= 1, N_det - write(i_unit_output,*)i,dabs(psi_coef_sorted(i,1)) + write(i_unit_output,*)i,dabs(psi_coef_sorted(i,1)),dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1)) enddo end From c895000b45d119ba436f9c6e4f1b4f82c37fd673 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 25 Oct 2023 19:29:11 +0200 Subject: [PATCH 21/28] beginning to tests mu(r) --- src/tc_keywords/EZFIO.cfg | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/tc_keywords/EZFIO.cfg b/src/tc_keywords/EZFIO.cfg index 0c993957..ac2cfda2 100644 --- a/src/tc_keywords/EZFIO.cfg +++ b/src/tc_keywords/EZFIO.cfg @@ -158,19 +158,19 @@ default: 0 type: double precision doc: a parameter used to define mu(r) interface: ezfio, provider, ocaml -default: 6.203504908994001e-1 +default: 1.5 [beta_rho_power] type: double precision doc: a parameter used to define mu(r) interface: ezfio, provider, ocaml -default: 0.5 +default: 0.33333 [zeta_erf_mu_of_r] type: double precision doc: a parameter used to define mu(r) interface: ezfio, provider, ocaml -default: 10. +default: 1. [thr_degen_tc] type: Threshold From 8ceb5734aa1059e8f73cf17c6451d6ce05651311 Mon Sep 17 00:00:00 2001 From: pfloos Date: Mon, 30 Oct 2023 11:43:03 +0100 Subject: [PATCH 22/28] remove non standard characters --- src/fci_tc_bi/scripts_fci_tc/h2o.sh | 4 ++-- src/tc_bi_ortho/h_mat_triple.irp.f | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/fci_tc_bi/scripts_fci_tc/h2o.sh b/src/fci_tc_bi/scripts_fci_tc/h2o.sh index d0afca30..697beeb5 100644 --- a/src/fci_tc_bi/scripts_fci_tc/h2o.sh +++ b/src/fci_tc_bi/scripts_fci_tc/h2o.sh @@ -23,10 +23,10 @@ cd $StartDir ############################################################################ #### EXAMPLE OF SCRIPT TO RUN A CIPSI CALCULATION ON 5 STATES ON THE Ne^+ CATION -#### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS +#### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS #### ALL STATES WILL HAVE THE SAME SPIN SIMETRY : A DOUBLET -####### YOU PUT THE PATH TO YOUR +####### YOU PUT THE PATH TO YOUR QP_ROOT=/home_lct/eginer/programs/qp2 source ${QP_ROOT}/quantum_package.rc ####### YOU LOAD SOME LIBRARIES diff --git a/src/tc_bi_ortho/h_mat_triple.irp.f b/src/tc_bi_ortho/h_mat_triple.irp.f index 4c8c107a..6f5697a2 100644 --- a/src/tc_bi_ortho/h_mat_triple.irp.f +++ b/src/tc_bi_ortho/h_mat_triple.irp.f @@ -325,7 +325,7 @@ end subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) use bitmasks BEGIN_DOC -! for triple excitation +! for triple excitation !! !! WARNING !! ! From b95c8142a53d514b5199f3b9f9cb18a2a7024fd7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 10:27:34 +0100 Subject: [PATCH 23/28] Moved many modules in plugins/local for quicker installation --- plugins/.gitignore | 1 - {src => plugins/local}/ao_many_one_e_ints/NEED | 0 {src => plugins/local}/ao_many_one_e_ints/README.rst | 0 {src => plugins/local}/ao_many_one_e_ints/ao_erf_gauss.irp.f | 0 .../local}/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/ao_gaus_gauss.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/fit_slat_gauss.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/grad2_jmu_manu.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/grad2_jmu_modif.irp.f | 0 .../local}/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f | 0 .../local}/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f | 0 .../local}/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f | 0 .../local}/ao_many_one_e_ints/grad_related_ints.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/list_grid.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/listj1b.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/listj1b_sorted.irp.f | 0 .../local}/ao_many_one_e_ints/prim_int_erf_gauss.irp.f | 0 .../local}/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/stg_gauss_int.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/taylor_exp.irp.f | 0 .../local}/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/NEED | 0 {src => plugins/local}/ao_tc_eff_map/README.rst | 0 {src => plugins/local}/ao_tc_eff_map/compute_ints_eff_pot.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/fit_j.irp.f | 0 .../local}/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/map_integrals_eff_pot.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/one_e_1bgauss_lap.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/potential.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/providers_ao_eff_pot.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/two_e_1bgauss_j1.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/two_e_1bgauss_j2.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/two_e_ints_gauss.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/useful_sub.irp.f | 0 {src => plugins/local}/aux_quantities/EZFIO.cfg | 0 {src => plugins/local}/aux_quantities/NEED | 0 {src => plugins/local}/aux_quantities/README.rst | 0 {src => plugins/local}/basis_correction/51.basis_c.bats | 0 {src => plugins/local}/basis_correction/NEED | 0 {src => plugins/local}/basis_correction/README.rst | 0 {src => plugins/local}/basis_correction/TODO | 0 {src => plugins/local}/basis_correction/basis_correction.irp.f | 0 {src => plugins/local}/basis_correction/eff_xi_based_func.irp.f | 0 {src => plugins/local}/basis_correction/pbe_on_top.irp.f | 0 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.../local}/utils_trust_region/trust_region_expected_e.irp.f | 0 .../local}/utils_trust_region/trust_region_optimal_lambda.irp.f | 0 {src => plugins/local}/utils_trust_region/trust_region_rho.irp.f | 0 .../local}/utils_trust_region/trust_region_step.irp.f | 0 {src => plugins/local}/utils_trust_region/vec_to_mat_index.irp.f | 0 {src => plugins/local}/utils_trust_region/vec_to_mat_v2.irp.f | 0 321 files changed, 1 deletion(-) rename {src => plugins/local}/ao_many_one_e_ints/NEED (100%) rename {src => plugins/local}/ao_many_one_e_ints/README.rst (100%) rename {src => plugins/local}/ao_many_one_e_ints/ao_erf_gauss.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/ao_gaus_gauss.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/fit_slat_gauss.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/grad2_jmu_manu.irp.f (100%) rename {src => 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plugins/local}/tc_scf/combine_lr_tcscf.irp.f (100%) rename {src => plugins/local}/tc_scf/diago_bi_ort_tcfock.irp.f (100%) rename {src => plugins/local}/tc_scf/diago_vartcfock.irp.f (100%) rename {src => plugins/local}/tc_scf/diis_tcscf.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_3e_bi_ortho_cs.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_3e_bi_ortho_os.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_3e_bi_ortho_uhf.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_hermit.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_tc.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_tc_mo_tot.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_three_bi_ortho.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_three_hermit.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_vartc.irp.f (100%) rename {src => plugins/local}/tc_scf/integrals_in_r_stuff.irp.f (100%) rename 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plugins/local}/tc_scf/three_e_energy_bi_ortho.irp.f (100%) rename {src => plugins/local}/utils_trust_region/EZFIO.cfg (100%) rename {src => plugins/local}/utils_trust_region/NEED (100%) rename {src => plugins/local}/utils_trust_region/README.md (100%) rename {src => plugins/local}/utils_trust_region/algo_trust.irp.f (100%) rename {src => plugins/local}/utils_trust_region/apply_mo_rotation.irp.f (100%) rename {src => plugins/local}/utils_trust_region/mat_to_vec_index.irp.f (100%) rename {src => plugins/local}/utils_trust_region/org/TANGLE_org_mode.sh (100%) rename {src => plugins/local}/utils_trust_region/org/algo_trust.org (100%) rename {src => plugins/local}/utils_trust_region/org/apply_mo_rotation.org (100%) rename {src => plugins/local}/utils_trust_region/org/mat_to_vec_index.org (100%) rename {src => plugins/local}/utils_trust_region/org/rotation_matrix.org (100%) rename {src => plugins/local}/utils_trust_region/org/rotation_matrix_iterative.org (100%) rename {src => plugins/local}/utils_trust_region/org/sub_to_full_rotation_matrix.org (100%) rename {src => plugins/local}/utils_trust_region/org/trust_region_expected_e.org (100%) rename {src => plugins/local}/utils_trust_region/org/trust_region_optimal_lambda.org (100%) rename {src => plugins/local}/utils_trust_region/org/trust_region_rho.org (100%) rename {src => plugins/local}/utils_trust_region/org/trust_region_step.org (100%) rename {src => plugins/local}/utils_trust_region/org/vec_to_mat_index.org (100%) rename {src => plugins/local}/utils_trust_region/org/vec_to_mat_v2.org (100%) rename {src => plugins/local}/utils_trust_region/pi.h (100%) rename {src => plugins/local}/utils_trust_region/rotation_matrix.irp.f (100%) rename {src => plugins/local}/utils_trust_region/rotation_matrix_iterative.irp.f (100%) rename {src => plugins/local}/utils_trust_region/sub_to_full_rotation_matrix.irp.f (100%) rename {src => plugins/local}/utils_trust_region/trust_region_expected_e.irp.f (100%) rename {src => plugins/local}/utils_trust_region/trust_region_optimal_lambda.irp.f (100%) rename {src => plugins/local}/utils_trust_region/trust_region_rho.irp.f (100%) rename {src => plugins/local}/utils_trust_region/trust_region_step.irp.f (100%) rename {src => plugins/local}/utils_trust_region/vec_to_mat_index.irp.f (100%) rename {src => plugins/local}/utils_trust_region/vec_to_mat_v2.irp.f (100%) diff --git a/plugins/.gitignore b/plugins/.gitignore index 241e560d..8b137891 100644 --- a/plugins/.gitignore +++ b/plugins/.gitignore @@ -1,2 +1 @@ -* diff --git a/src/ao_many_one_e_ints/NEED b/plugins/local/ao_many_one_e_ints/NEED similarity index 100% rename from src/ao_many_one_e_ints/NEED rename to plugins/local/ao_many_one_e_ints/NEED diff --git a/src/ao_many_one_e_ints/README.rst b/plugins/local/ao_many_one_e_ints/README.rst similarity index 100% rename from src/ao_many_one_e_ints/README.rst rename to plugins/local/ao_many_one_e_ints/README.rst diff --git a/src/ao_many_one_e_ints/ao_erf_gauss.irp.f b/plugins/local/ao_many_one_e_ints/ao_erf_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/ao_erf_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/ao_erf_gauss.irp.f diff --git a/src/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f b/plugins/local/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f similarity index 100% rename from src/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f rename to plugins/local/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f diff --git a/src/ao_many_one_e_ints/ao_gaus_gauss.irp.f b/plugins/local/ao_many_one_e_ints/ao_gaus_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/ao_gaus_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/ao_gaus_gauss.irp.f diff --git a/src/ao_many_one_e_ints/fit_slat_gauss.irp.f b/plugins/local/ao_many_one_e_ints/fit_slat_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/fit_slat_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/fit_slat_gauss.irp.f diff --git a/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f b/plugins/local/ao_many_one_e_ints/grad2_jmu_manu.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad2_jmu_manu.irp.f rename to plugins/local/ao_many_one_e_ints/grad2_jmu_manu.irp.f diff --git a/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f b/plugins/local/ao_many_one_e_ints/grad2_jmu_modif.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad2_jmu_modif.irp.f rename to plugins/local/ao_many_one_e_ints/grad2_jmu_modif.irp.f diff --git a/src/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f b/plugins/local/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f rename to plugins/local/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f diff --git a/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f b/plugins/local/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f rename to plugins/local/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f diff --git a/src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f b/plugins/local/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f rename to plugins/local/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f diff --git a/src/ao_many_one_e_ints/grad_related_ints.irp.f b/plugins/local/ao_many_one_e_ints/grad_related_ints.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad_related_ints.irp.f rename to plugins/local/ao_many_one_e_ints/grad_related_ints.irp.f diff --git a/src/ao_many_one_e_ints/list_grid.irp.f b/plugins/local/ao_many_one_e_ints/list_grid.irp.f similarity index 100% rename from src/ao_many_one_e_ints/list_grid.irp.f rename to plugins/local/ao_many_one_e_ints/list_grid.irp.f diff --git a/src/ao_many_one_e_ints/listj1b.irp.f b/plugins/local/ao_many_one_e_ints/listj1b.irp.f similarity index 100% rename from src/ao_many_one_e_ints/listj1b.irp.f rename to plugins/local/ao_many_one_e_ints/listj1b.irp.f diff --git a/src/ao_many_one_e_ints/listj1b_sorted.irp.f b/plugins/local/ao_many_one_e_ints/listj1b_sorted.irp.f similarity index 100% rename from src/ao_many_one_e_ints/listj1b_sorted.irp.f rename to plugins/local/ao_many_one_e_ints/listj1b_sorted.irp.f diff --git a/src/ao_many_one_e_ints/prim_int_erf_gauss.irp.f b/plugins/local/ao_many_one_e_ints/prim_int_erf_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/prim_int_erf_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/prim_int_erf_gauss.irp.f diff --git a/src/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f b/plugins/local/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f diff --git a/src/ao_many_one_e_ints/stg_gauss_int.irp.f b/plugins/local/ao_many_one_e_ints/stg_gauss_int.irp.f similarity index 100% rename from src/ao_many_one_e_ints/stg_gauss_int.irp.f rename to plugins/local/ao_many_one_e_ints/stg_gauss_int.irp.f diff --git a/src/ao_many_one_e_ints/taylor_exp.irp.f b/plugins/local/ao_many_one_e_ints/taylor_exp.irp.f similarity index 100% rename from src/ao_many_one_e_ints/taylor_exp.irp.f rename to plugins/local/ao_many_one_e_ints/taylor_exp.irp.f diff --git a/src/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f b/plugins/local/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f similarity index 100% rename from src/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f rename to plugins/local/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f diff --git a/src/ao_tc_eff_map/NEED b/plugins/local/ao_tc_eff_map/NEED similarity index 100% rename from src/ao_tc_eff_map/NEED rename to plugins/local/ao_tc_eff_map/NEED diff --git a/src/ao_tc_eff_map/README.rst b/plugins/local/ao_tc_eff_map/README.rst similarity index 100% rename from src/ao_tc_eff_map/README.rst rename to plugins/local/ao_tc_eff_map/README.rst diff --git a/src/ao_tc_eff_map/compute_ints_eff_pot.irp.f b/plugins/local/ao_tc_eff_map/compute_ints_eff_pot.irp.f similarity index 100% rename from src/ao_tc_eff_map/compute_ints_eff_pot.irp.f rename to plugins/local/ao_tc_eff_map/compute_ints_eff_pot.irp.f diff --git a/src/ao_tc_eff_map/fit_j.irp.f b/plugins/local/ao_tc_eff_map/fit_j.irp.f similarity index 100% rename from src/ao_tc_eff_map/fit_j.irp.f rename to plugins/local/ao_tc_eff_map/fit_j.irp.f diff --git a/src/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f b/plugins/local/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f similarity index 100% rename from src/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f rename to plugins/local/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f diff --git a/src/ao_tc_eff_map/map_integrals_eff_pot.irp.f b/plugins/local/ao_tc_eff_map/map_integrals_eff_pot.irp.f similarity index 100% rename from src/ao_tc_eff_map/map_integrals_eff_pot.irp.f rename to plugins/local/ao_tc_eff_map/map_integrals_eff_pot.irp.f diff --git a/src/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f b/plugins/local/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f similarity index 100% rename from src/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f rename to plugins/local/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f diff --git a/src/ao_tc_eff_map/one_e_1bgauss_lap.irp.f b/plugins/local/ao_tc_eff_map/one_e_1bgauss_lap.irp.f similarity index 100% rename from src/ao_tc_eff_map/one_e_1bgauss_lap.irp.f rename to plugins/local/ao_tc_eff_map/one_e_1bgauss_lap.irp.f diff --git a/src/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f b/plugins/local/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f similarity index 100% rename from src/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f rename to plugins/local/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f diff --git a/src/ao_tc_eff_map/potential.irp.f b/plugins/local/ao_tc_eff_map/potential.irp.f similarity index 100% rename from src/ao_tc_eff_map/potential.irp.f rename to plugins/local/ao_tc_eff_map/potential.irp.f diff --git a/src/ao_tc_eff_map/providers_ao_eff_pot.irp.f b/plugins/local/ao_tc_eff_map/providers_ao_eff_pot.irp.f similarity index 100% rename from src/ao_tc_eff_map/providers_ao_eff_pot.irp.f rename to plugins/local/ao_tc_eff_map/providers_ao_eff_pot.irp.f diff --git a/src/ao_tc_eff_map/two_e_1bgauss_j1.irp.f b/plugins/local/ao_tc_eff_map/two_e_1bgauss_j1.irp.f similarity index 100% rename from src/ao_tc_eff_map/two_e_1bgauss_j1.irp.f rename to plugins/local/ao_tc_eff_map/two_e_1bgauss_j1.irp.f diff --git a/src/ao_tc_eff_map/two_e_1bgauss_j2.irp.f b/plugins/local/ao_tc_eff_map/two_e_1bgauss_j2.irp.f similarity index 100% rename from src/ao_tc_eff_map/two_e_1bgauss_j2.irp.f rename to plugins/local/ao_tc_eff_map/two_e_1bgauss_j2.irp.f diff --git a/src/ao_tc_eff_map/two_e_ints_gauss.irp.f b/plugins/local/ao_tc_eff_map/two_e_ints_gauss.irp.f similarity index 100% rename from src/ao_tc_eff_map/two_e_ints_gauss.irp.f rename to plugins/local/ao_tc_eff_map/two_e_ints_gauss.irp.f diff --git a/src/ao_tc_eff_map/useful_sub.irp.f b/plugins/local/ao_tc_eff_map/useful_sub.irp.f similarity index 100% rename from src/ao_tc_eff_map/useful_sub.irp.f rename to plugins/local/ao_tc_eff_map/useful_sub.irp.f diff --git a/src/aux_quantities/EZFIO.cfg b/plugins/local/aux_quantities/EZFIO.cfg similarity index 100% rename from src/aux_quantities/EZFIO.cfg rename to plugins/local/aux_quantities/EZFIO.cfg diff --git a/src/aux_quantities/NEED b/plugins/local/aux_quantities/NEED similarity index 100% rename from src/aux_quantities/NEED rename to plugins/local/aux_quantities/NEED diff --git a/src/aux_quantities/README.rst b/plugins/local/aux_quantities/README.rst similarity index 100% rename from src/aux_quantities/README.rst rename to plugins/local/aux_quantities/README.rst diff --git a/src/basis_correction/51.basis_c.bats b/plugins/local/basis_correction/51.basis_c.bats similarity index 100% rename from src/basis_correction/51.basis_c.bats rename to plugins/local/basis_correction/51.basis_c.bats diff --git a/src/basis_correction/NEED b/plugins/local/basis_correction/NEED similarity index 100% rename from src/basis_correction/NEED rename to plugins/local/basis_correction/NEED diff --git a/src/basis_correction/README.rst b/plugins/local/basis_correction/README.rst similarity index 100% rename from src/basis_correction/README.rst rename to plugins/local/basis_correction/README.rst diff --git a/src/basis_correction/TODO b/plugins/local/basis_correction/TODO similarity index 100% rename from src/basis_correction/TODO rename to plugins/local/basis_correction/TODO diff --git a/src/basis_correction/basis_correction.irp.f b/plugins/local/basis_correction/basis_correction.irp.f similarity index 100% rename from src/basis_correction/basis_correction.irp.f rename to plugins/local/basis_correction/basis_correction.irp.f diff --git a/src/basis_correction/eff_xi_based_func.irp.f b/plugins/local/basis_correction/eff_xi_based_func.irp.f similarity index 100% rename from src/basis_correction/eff_xi_based_func.irp.f rename to plugins/local/basis_correction/eff_xi_based_func.irp.f diff --git a/src/basis_correction/pbe_on_top.irp.f b/plugins/local/basis_correction/pbe_on_top.irp.f similarity index 100% rename from src/basis_correction/pbe_on_top.irp.f rename to plugins/local/basis_correction/pbe_on_top.irp.f diff --git a/src/basis_correction/print_routine.irp.f b/plugins/local/basis_correction/print_routine.irp.f similarity index 100% rename from src/basis_correction/print_routine.irp.f rename to plugins/local/basis_correction/print_routine.irp.f diff --git a/src/basis_correction/print_su_pbe_ot.irp.f b/plugins/local/basis_correction/print_su_pbe_ot.irp.f similarity index 100% rename from src/basis_correction/print_su_pbe_ot.irp.f rename to plugins/local/basis_correction/print_su_pbe_ot.irp.f diff --git a/src/basis_correction/weak_corr_func.irp.f b/plugins/local/basis_correction/weak_corr_func.irp.f similarity index 100% rename from src/basis_correction/weak_corr_func.irp.f rename to plugins/local/basis_correction/weak_corr_func.irp.f diff --git a/src/bi_ort_ints/NEED b/plugins/local/bi_ort_ints/NEED similarity index 100% rename from src/bi_ort_ints/NEED rename to plugins/local/bi_ort_ints/NEED diff --git a/src/bi_ort_ints/README.rst b/plugins/local/bi_ort_ints/README.rst similarity index 100% rename from src/bi_ort_ints/README.rst rename to plugins/local/bi_ort_ints/README.rst diff --git a/src/bi_ort_ints/bi_ort_ints.irp.f b/plugins/local/bi_ort_ints/bi_ort_ints.irp.f similarity index 100% rename from src/bi_ort_ints/bi_ort_ints.irp.f rename to plugins/local/bi_ort_ints/bi_ort_ints.irp.f diff --git a/src/bi_ort_ints/biorthog_mo_for_h.irp.f b/plugins/local/bi_ort_ints/biorthog_mo_for_h.irp.f similarity index 100% rename from src/bi_ort_ints/biorthog_mo_for_h.irp.f rename to plugins/local/bi_ort_ints/biorthog_mo_for_h.irp.f diff --git a/src/bi_ort_ints/no_dressing.irp.f b/plugins/local/bi_ort_ints/no_dressing.irp.f similarity index 100% rename from src/bi_ort_ints/no_dressing.irp.f rename to plugins/local/bi_ort_ints/no_dressing.irp.f diff --git a/src/bi_ort_ints/no_dressing_energy.irp.f b/plugins/local/bi_ort_ints/no_dressing_energy.irp.f similarity index 100% rename from src/bi_ort_ints/no_dressing_energy.irp.f rename to plugins/local/bi_ort_ints/no_dressing_energy.irp.f diff --git a/src/bi_ort_ints/no_dressing_naive.irp.f b/plugins/local/bi_ort_ints/no_dressing_naive.irp.f similarity index 100% rename from src/bi_ort_ints/no_dressing_naive.irp.f rename to plugins/local/bi_ort_ints/no_dressing_naive.irp.f diff --git a/src/bi_ort_ints/one_e_bi_ort.irp.f b/plugins/local/bi_ort_ints/one_e_bi_ort.irp.f similarity index 100% rename from src/bi_ort_ints/one_e_bi_ort.irp.f rename to plugins/local/bi_ort_ints/one_e_bi_ort.irp.f diff --git a/src/bi_ort_ints/semi_num_ints_mo.irp.f b/plugins/local/bi_ort_ints/semi_num_ints_mo.irp.f similarity index 100% rename from src/bi_ort_ints/semi_num_ints_mo.irp.f rename to plugins/local/bi_ort_ints/semi_num_ints_mo.irp.f diff --git a/src/bi_ort_ints/three_body_ijm.irp.f b/plugins/local/bi_ort_ints/three_body_ijm.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijm.irp.f rename to plugins/local/bi_ort_ints/three_body_ijm.irp.f diff --git a/src/bi_ort_ints/three_body_ijmk.irp.f b/plugins/local/bi_ort_ints/three_body_ijmk.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmk.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmk.irp.f diff --git a/src/bi_ort_ints/three_body_ijmk_n4.irp.f b/plugins/local/bi_ort_ints/three_body_ijmk_n4.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmk_n4.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmk_n4.irp.f diff --git a/src/bi_ort_ints/three_body_ijmk_old.irp.f b/plugins/local/bi_ort_ints/three_body_ijmk_old.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmk_old.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmk_old.irp.f diff --git a/src/bi_ort_ints/three_body_ijmkl.irp.f b/plugins/local/bi_ort_ints/three_body_ijmkl.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmkl.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmkl.irp.f diff --git a/src/bi_ort_ints/three_body_ijmkl_old.irp.f b/plugins/local/bi_ort_ints/three_body_ijmkl_old.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmkl_old.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmkl_old.irp.f diff --git a/src/bi_ort_ints/three_body_ints_bi_ort.irp.f b/plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ints_bi_ort.irp.f rename to plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f diff --git a/src/bi_ort_ints/total_twoe_pot.irp.f b/plugins/local/bi_ort_ints/total_twoe_pot.irp.f similarity index 100% rename from src/bi_ort_ints/total_twoe_pot.irp.f rename to plugins/local/bi_ort_ints/total_twoe_pot.irp.f diff --git a/src/bi_ortho_mos/EZFIO.cfg b/plugins/local/bi_ortho_mos/EZFIO.cfg similarity index 100% rename from src/bi_ortho_mos/EZFIO.cfg rename to plugins/local/bi_ortho_mos/EZFIO.cfg diff --git a/src/bi_ortho_mos/NEED b/plugins/local/bi_ortho_mos/NEED similarity index 100% rename from src/bi_ortho_mos/NEED rename to plugins/local/bi_ortho_mos/NEED diff --git a/src/bi_ortho_mos/bi_density.irp.f b/plugins/local/bi_ortho_mos/bi_density.irp.f similarity index 100% rename from src/bi_ortho_mos/bi_density.irp.f rename to plugins/local/bi_ortho_mos/bi_density.irp.f diff --git a/src/bi_ortho_mos/bi_ort_mos_in_r.irp.f b/plugins/local/bi_ortho_mos/bi_ort_mos_in_r.irp.f similarity index 100% rename from src/bi_ortho_mos/bi_ort_mos_in_r.irp.f rename to plugins/local/bi_ortho_mos/bi_ort_mos_in_r.irp.f diff --git a/src/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f b/plugins/local/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f similarity index 100% rename from src/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f rename to plugins/local/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f diff --git a/src/bi_ortho_mos/mos_rl.irp.f b/plugins/local/bi_ortho_mos/mos_rl.irp.f similarity index 100% rename from src/bi_ortho_mos/mos_rl.irp.f rename to plugins/local/bi_ortho_mos/mos_rl.irp.f diff --git a/src/bi_ortho_mos/overlap.irp.f b/plugins/local/bi_ortho_mos/overlap.irp.f similarity index 100% rename from src/bi_ortho_mos/overlap.irp.f rename to plugins/local/bi_ortho_mos/overlap.irp.f diff --git a/src/cas_based_on_top/NEED b/plugins/local/cas_based_on_top/NEED similarity index 100% rename from src/cas_based_on_top/NEED rename to plugins/local/cas_based_on_top/NEED diff --git a/src/cas_based_on_top/README.rst b/plugins/local/cas_based_on_top/README.rst similarity index 100% rename from src/cas_based_on_top/README.rst rename to plugins/local/cas_based_on_top/README.rst diff --git a/src/cas_based_on_top/c_i_a_v_mos.irp.f b/plugins/local/cas_based_on_top/c_i_a_v_mos.irp.f similarity index 100% rename from src/cas_based_on_top/c_i_a_v_mos.irp.f rename to plugins/local/cas_based_on_top/c_i_a_v_mos.irp.f diff --git a/src/cas_based_on_top/cas_based_density.irp.f b/plugins/local/cas_based_on_top/cas_based_density.irp.f similarity index 100% rename from src/cas_based_on_top/cas_based_density.irp.f rename to plugins/local/cas_based_on_top/cas_based_density.irp.f diff --git a/src/cas_based_on_top/cas_based_on_top.irp.f b/plugins/local/cas_based_on_top/cas_based_on_top.irp.f similarity index 100% rename from src/cas_based_on_top/cas_based_on_top.irp.f rename to plugins/local/cas_based_on_top/cas_based_on_top.irp.f diff --git a/src/cas_based_on_top/cas_dens_prov.irp.f b/plugins/local/cas_based_on_top/cas_dens_prov.irp.f similarity index 100% rename from src/cas_based_on_top/cas_dens_prov.irp.f rename to plugins/local/cas_based_on_top/cas_dens_prov.irp.f diff --git a/src/cas_based_on_top/cas_dens_rout.irp.f b/plugins/local/cas_based_on_top/cas_dens_rout.irp.f similarity index 100% rename from src/cas_based_on_top/cas_dens_rout.irp.f rename to plugins/local/cas_based_on_top/cas_dens_rout.irp.f diff --git a/src/cas_based_on_top/cas_one_e_rdm.irp.f b/plugins/local/cas_based_on_top/cas_one_e_rdm.irp.f similarity index 100% rename from src/cas_based_on_top/cas_one_e_rdm.irp.f rename to plugins/local/cas_based_on_top/cas_one_e_rdm.irp.f diff --git a/src/cas_based_on_top/eff_spin_dens.irp.f b/plugins/local/cas_based_on_top/eff_spin_dens.irp.f similarity index 100% rename from src/cas_based_on_top/eff_spin_dens.irp.f rename to plugins/local/cas_based_on_top/eff_spin_dens.irp.f diff --git a/src/cas_based_on_top/example.irp.f b/plugins/local/cas_based_on_top/example.irp.f similarity index 100% rename from src/cas_based_on_top/example.irp.f rename to plugins/local/cas_based_on_top/example.irp.f diff --git a/src/cas_based_on_top/on_top_cas_prov.irp.f b/plugins/local/cas_based_on_top/on_top_cas_prov.irp.f similarity index 100% rename from src/cas_based_on_top/on_top_cas_prov.irp.f rename to plugins/local/cas_based_on_top/on_top_cas_prov.irp.f diff --git a/src/cas_based_on_top/on_top_cas_rout.irp.f b/plugins/local/cas_based_on_top/on_top_cas_rout.irp.f similarity index 100% rename from src/cas_based_on_top/on_top_cas_rout.irp.f rename to plugins/local/cas_based_on_top/on_top_cas_rout.irp.f diff --git a/src/cas_based_on_top/on_top_grad.irp.f b/plugins/local/cas_based_on_top/on_top_grad.irp.f similarity index 100% rename from src/cas_based_on_top/on_top_grad.irp.f rename to plugins/local/cas_based_on_top/on_top_grad.irp.f diff --git a/src/cas_based_on_top/two_body_dens_rout.irp.f b/plugins/local/cas_based_on_top/two_body_dens_rout.irp.f similarity index 100% rename from src/cas_based_on_top/two_body_dens_rout.irp.f rename to plugins/local/cas_based_on_top/two_body_dens_rout.irp.f diff --git a/src/casscf_tc_bi/NEED b/plugins/local/casscf_tc_bi/NEED similarity index 100% rename from src/casscf_tc_bi/NEED rename to plugins/local/casscf_tc_bi/NEED diff --git a/src/casscf_tc_bi/det_manip.irp.f b/plugins/local/casscf_tc_bi/det_manip.irp.f similarity index 100% rename from src/casscf_tc_bi/det_manip.irp.f rename to plugins/local/casscf_tc_bi/det_manip.irp.f diff --git a/src/casscf_tc_bi/grad_dm.irp.f b/plugins/local/casscf_tc_bi/grad_dm.irp.f similarity index 100% rename from src/casscf_tc_bi/grad_dm.irp.f rename to plugins/local/casscf_tc_bi/grad_dm.irp.f diff --git a/src/casscf_tc_bi/grad_old.irp.f b/plugins/local/casscf_tc_bi/grad_old.irp.f similarity index 100% rename from src/casscf_tc_bi/grad_old.irp.f rename to plugins/local/casscf_tc_bi/grad_old.irp.f diff --git a/src/casscf_tc_bi/gradient.irp.f b/plugins/local/casscf_tc_bi/gradient.irp.f similarity index 100% rename from src/casscf_tc_bi/gradient.irp.f rename to plugins/local/casscf_tc_bi/gradient.irp.f diff --git a/src/casscf_tc_bi/test_tc_casscf.irp.f b/plugins/local/casscf_tc_bi/test_tc_casscf.irp.f similarity index 100% rename from src/casscf_tc_bi/test_tc_casscf.irp.f rename to plugins/local/casscf_tc_bi/test_tc_casscf.irp.f diff --git a/src/cipsi_tc_bi_ortho/EZFIO.cfg b/plugins/local/cipsi_tc_bi_ortho/EZFIO.cfg similarity index 100% rename from src/cipsi_tc_bi_ortho/EZFIO.cfg rename to plugins/local/cipsi_tc_bi_ortho/EZFIO.cfg diff --git a/src/cipsi_tc_bi_ortho/NEED b/plugins/local/cipsi_tc_bi_ortho/NEED similarity index 100% rename from src/cipsi_tc_bi_ortho/NEED rename to plugins/local/cipsi_tc_bi_ortho/NEED diff --git a/src/cipsi_tc_bi_ortho/cipsi.irp.f b/plugins/local/cipsi_tc_bi_ortho/cipsi.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/cipsi.irp.f rename to plugins/local/cipsi_tc_bi_ortho/cipsi.irp.f diff --git a/src/cipsi_tc_bi_ortho/energy.irp.f b/plugins/local/cipsi_tc_bi_ortho/energy.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/energy.irp.f rename to plugins/local/cipsi_tc_bi_ortho/energy.irp.f diff --git a/src/cipsi_tc_bi_ortho/environment.irp.f b/plugins/local/cipsi_tc_bi_ortho/environment.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/environment.irp.f rename to plugins/local/cipsi_tc_bi_ortho/environment.irp.f diff --git a/src/cipsi_tc_bi_ortho/fock_diag.irp.f b/plugins/local/cipsi_tc_bi_ortho/fock_diag.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/fock_diag.irp.f rename to plugins/local/cipsi_tc_bi_ortho/fock_diag.irp.f diff --git a/src/cipsi_tc_bi_ortho/get_d.irp.f b/plugins/local/cipsi_tc_bi_ortho/get_d.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/get_d.irp.f rename to plugins/local/cipsi_tc_bi_ortho/get_d.irp.f diff --git a/src/cipsi_tc_bi_ortho/get_d0_good.irp.f b/plugins/local/cipsi_tc_bi_ortho/get_d0_good.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/get_d0_good.irp.f rename to plugins/local/cipsi_tc_bi_ortho/get_d0_good.irp.f diff --git a/src/cipsi_tc_bi_ortho/get_d1_good.irp.f b/plugins/local/cipsi_tc_bi_ortho/get_d1_good.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/get_d1_good.irp.f rename to plugins/local/cipsi_tc_bi_ortho/get_d1_good.irp.f diff --git a/src/cipsi_tc_bi_ortho/get_d2_good.irp.f b/plugins/local/cipsi_tc_bi_ortho/get_d2_good.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/get_d2_good.irp.f rename to plugins/local/cipsi_tc_bi_ortho/get_d2_good.irp.f diff --git a/src/cipsi_tc_bi_ortho/lock_2rdm.irp.f b/plugins/local/cipsi_tc_bi_ortho/lock_2rdm.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/lock_2rdm.irp.f rename to plugins/local/cipsi_tc_bi_ortho/lock_2rdm.irp.f diff --git a/src/cipsi_tc_bi_ortho/pouet b/plugins/local/cipsi_tc_bi_ortho/pouet similarity index 100% rename from src/cipsi_tc_bi_ortho/pouet rename to plugins/local/cipsi_tc_bi_ortho/pouet diff --git a/src/cipsi_tc_bi_ortho/pt2.irp.f b/plugins/local/cipsi_tc_bi_ortho/pt2.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/pt2.irp.f rename to plugins/local/cipsi_tc_bi_ortho/pt2.irp.f diff --git a/src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f b/plugins/local/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f rename to plugins/local/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f diff --git a/src/cipsi_tc_bi_ortho/pt2_type.irp.f b/plugins/local/cipsi_tc_bi_ortho/pt2_type.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/pt2_type.irp.f rename to plugins/local/cipsi_tc_bi_ortho/pt2_type.irp.f diff --git a/src/cipsi_tc_bi_ortho/run_pt2_slave.irp.f b/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/run_pt2_slave.irp.f rename to plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f diff --git a/src/cipsi_tc_bi_ortho/run_selection_slave.irp.f b/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/run_selection_slave.irp.f rename to plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f diff --git a/src/cipsi_tc_bi_ortho/selection.irp.f b/plugins/local/cipsi_tc_bi_ortho/selection.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/selection.irp.f rename to plugins/local/cipsi_tc_bi_ortho/selection.irp.f diff --git a/src/cipsi_tc_bi_ortho/selection_buffer.irp.f b/plugins/local/cipsi_tc_bi_ortho/selection_buffer.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/selection_buffer.irp.f rename to plugins/local/cipsi_tc_bi_ortho/selection_buffer.irp.f diff --git a/src/cipsi_tc_bi_ortho/selection_types.f90 b/plugins/local/cipsi_tc_bi_ortho/selection_types.f90 similarity index 100% rename from src/cipsi_tc_bi_ortho/selection_types.f90 rename to plugins/local/cipsi_tc_bi_ortho/selection_types.f90 diff --git a/src/cipsi_tc_bi_ortho/selection_weight.irp.f b/plugins/local/cipsi_tc_bi_ortho/selection_weight.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/selection_weight.irp.f rename to plugins/local/cipsi_tc_bi_ortho/selection_weight.irp.f diff --git a/src/cipsi_tc_bi_ortho/slave_cipsi.irp.f b/plugins/local/cipsi_tc_bi_ortho/slave_cipsi.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/slave_cipsi.irp.f rename to plugins/local/cipsi_tc_bi_ortho/slave_cipsi.irp.f diff --git a/src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f b/plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f rename to plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f diff --git a/src/cipsi_tc_bi_ortho/write_cipsi_json.irp.f b/plugins/local/cipsi_tc_bi_ortho/write_cipsi_json.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/write_cipsi_json.irp.f rename to plugins/local/cipsi_tc_bi_ortho/write_cipsi_json.irp.f diff --git a/src/cipsi_tc_bi_ortho/zmq_selection.irp.f b/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/zmq_selection.irp.f rename to plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f diff --git a/src/fci_tc_bi/13.fci_tc_bi_ortho.bats b/plugins/local/fci_tc_bi/13.fci_tc_bi_ortho.bats similarity index 100% rename from src/fci_tc_bi/13.fci_tc_bi_ortho.bats rename to plugins/local/fci_tc_bi/13.fci_tc_bi_ortho.bats diff --git a/src/fci_tc_bi/EZFIO.cfg b/plugins/local/fci_tc_bi/EZFIO.cfg similarity index 100% rename from src/fci_tc_bi/EZFIO.cfg rename to plugins/local/fci_tc_bi/EZFIO.cfg diff --git a/src/fci_tc_bi/NEED b/plugins/local/fci_tc_bi/NEED similarity index 100% rename from src/fci_tc_bi/NEED rename to plugins/local/fci_tc_bi/NEED diff --git a/src/fci_tc_bi/class.irp.f b/plugins/local/fci_tc_bi/class.irp.f similarity index 100% rename from src/fci_tc_bi/class.irp.f rename to plugins/local/fci_tc_bi/class.irp.f diff --git a/src/fci_tc_bi/copy_wf.irp.f b/plugins/local/fci_tc_bi/copy_wf.irp.f similarity index 100% rename from src/fci_tc_bi/copy_wf.irp.f rename to plugins/local/fci_tc_bi/copy_wf.irp.f diff --git a/src/fci_tc_bi/diagonalize_ci.irp.f b/plugins/local/fci_tc_bi/diagonalize_ci.irp.f similarity index 100% rename from src/fci_tc_bi/diagonalize_ci.irp.f rename to plugins/local/fci_tc_bi/diagonalize_ci.irp.f diff --git a/src/fci_tc_bi/fci_tc_bi_ortho.irp.f b/plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f similarity index 100% rename from src/fci_tc_bi/fci_tc_bi_ortho.irp.f rename to plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f diff --git a/src/fci_tc_bi/generators.irp.f b/plugins/local/fci_tc_bi/generators.irp.f similarity index 100% rename from src/fci_tc_bi/generators.irp.f rename to plugins/local/fci_tc_bi/generators.irp.f diff --git a/src/fci_tc_bi/pt2_tc.irp.f b/plugins/local/fci_tc_bi/pt2_tc.irp.f similarity index 100% rename from src/fci_tc_bi/pt2_tc.irp.f rename to plugins/local/fci_tc_bi/pt2_tc.irp.f diff --git a/src/fci_tc_bi/save_energy.irp.f b/plugins/local/fci_tc_bi/save_energy.irp.f similarity index 100% rename from src/fci_tc_bi/save_energy.irp.f rename to plugins/local/fci_tc_bi/save_energy.irp.f diff --git a/src/fci_tc_bi/scripts_fci_tc/CH2.xyz b/plugins/local/fci_tc_bi/scripts_fci_tc/CH2.xyz similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/CH2.xyz rename to plugins/local/fci_tc_bi/scripts_fci_tc/CH2.xyz diff --git a/src/fci_tc_bi/scripts_fci_tc/FH.xyz b/plugins/local/fci_tc_bi/scripts_fci_tc/FH.xyz similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/FH.xyz rename to plugins/local/fci_tc_bi/scripts_fci_tc/FH.xyz diff --git a/src/fci_tc_bi/scripts_fci_tc/extract_tables.sh b/plugins/local/fci_tc_bi/scripts_fci_tc/extract_tables.sh similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/extract_tables.sh rename to plugins/local/fci_tc_bi/scripts_fci_tc/extract_tables.sh diff --git a/src/fci_tc_bi/scripts_fci_tc/h2o.sh b/plugins/local/fci_tc_bi/scripts_fci_tc/h2o.sh similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/h2o.sh rename to plugins/local/fci_tc_bi/scripts_fci_tc/h2o.sh diff --git a/src/fci_tc_bi/scripts_fci_tc/h2o.xyz b/plugins/local/fci_tc_bi/scripts_fci_tc/h2o.xyz similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/h2o.xyz rename to plugins/local/fci_tc_bi/scripts_fci_tc/h2o.xyz diff --git a/src/fci_tc_bi/scripts_fci_tc/script.sh b/plugins/local/fci_tc_bi/scripts_fci_tc/script.sh similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/script.sh rename to plugins/local/fci_tc_bi/scripts_fci_tc/script.sh diff --git a/src/fci_tc_bi/selectors.irp.f b/plugins/local/fci_tc_bi/selectors.irp.f similarity index 100% rename from src/fci_tc_bi/selectors.irp.f rename to plugins/local/fci_tc_bi/selectors.irp.f diff --git a/src/fci_tc_bi/zmq.irp.f b/plugins/local/fci_tc_bi/zmq.irp.f similarity index 100% rename from src/fci_tc_bi/zmq.irp.f rename to plugins/local/fci_tc_bi/zmq.irp.f diff --git a/src/jastrow/EZFIO.cfg b/plugins/local/jastrow/EZFIO.cfg similarity index 100% rename from src/jastrow/EZFIO.cfg rename to plugins/local/jastrow/EZFIO.cfg diff --git a/src/jastrow/NEED b/plugins/local/jastrow/NEED similarity index 100% rename from src/jastrow/NEED rename to plugins/local/jastrow/NEED diff --git a/src/jastrow/README.md b/plugins/local/jastrow/README.md similarity index 100% rename from src/jastrow/README.md rename to plugins/local/jastrow/README.md diff --git a/src/mo_localization/84.mo_localization.bats b/plugins/local/mo_localization/84.mo_localization.bats similarity index 100% rename from src/mo_localization/84.mo_localization.bats rename to plugins/local/mo_localization/84.mo_localization.bats diff --git a/src/mo_localization/EZFIO.cfg b/plugins/local/mo_localization/EZFIO.cfg similarity index 100% rename from src/mo_localization/EZFIO.cfg rename to plugins/local/mo_localization/EZFIO.cfg diff --git a/src/mo_localization/NEED b/plugins/local/mo_localization/NEED similarity index 100% rename from src/mo_localization/NEED rename to plugins/local/mo_localization/NEED diff --git a/src/mo_localization/README.md b/plugins/local/mo_localization/README.md similarity index 100% rename from src/mo_localization/README.md rename to plugins/local/mo_localization/README.md diff --git a/src/mo_localization/break_spatial_sym.irp.f b/plugins/local/mo_localization/break_spatial_sym.irp.f similarity index 100% rename from src/mo_localization/break_spatial_sym.irp.f rename to plugins/local/mo_localization/break_spatial_sym.irp.f diff --git a/src/mo_localization/debug_gradient_loc.irp.f b/plugins/local/mo_localization/debug_gradient_loc.irp.f similarity index 100% rename from src/mo_localization/debug_gradient_loc.irp.f rename to plugins/local/mo_localization/debug_gradient_loc.irp.f diff --git a/src/mo_localization/debug_hessian_loc.irp.f b/plugins/local/mo_localization/debug_hessian_loc.irp.f similarity index 100% rename from src/mo_localization/debug_hessian_loc.irp.f rename to plugins/local/mo_localization/debug_hessian_loc.irp.f diff --git a/src/mo_localization/kick_the_mos.irp.f b/plugins/local/mo_localization/kick_the_mos.irp.f similarity index 100% rename from src/mo_localization/kick_the_mos.irp.f rename to plugins/local/mo_localization/kick_the_mos.irp.f diff --git a/src/mo_localization/localization.irp.f b/plugins/local/mo_localization/localization.irp.f similarity index 100% rename from src/mo_localization/localization.irp.f rename to plugins/local/mo_localization/localization.irp.f diff --git a/src/mo_localization/localization_sub.irp.f b/plugins/local/mo_localization/localization_sub.irp.f similarity index 100% rename from src/mo_localization/localization_sub.irp.f rename to plugins/local/mo_localization/localization_sub.irp.f diff --git a/src/mo_localization/org/TANGLE_org_mode.sh b/plugins/local/mo_localization/org/TANGLE_org_mode.sh similarity index 100% rename from src/mo_localization/org/TANGLE_org_mode.sh rename to plugins/local/mo_localization/org/TANGLE_org_mode.sh diff --git a/src/mo_localization/org/break_spatial_sym.org b/plugins/local/mo_localization/org/break_spatial_sym.org similarity index 100% rename from src/mo_localization/org/break_spatial_sym.org rename to plugins/local/mo_localization/org/break_spatial_sym.org diff --git a/src/mo_localization/org/debug_gradient_loc.org b/plugins/local/mo_localization/org/debug_gradient_loc.org similarity index 100% rename from src/mo_localization/org/debug_gradient_loc.org rename to plugins/local/mo_localization/org/debug_gradient_loc.org diff --git a/src/mo_localization/org/debug_hessian_loc.org b/plugins/local/mo_localization/org/debug_hessian_loc.org similarity index 100% rename from src/mo_localization/org/debug_hessian_loc.org rename to plugins/local/mo_localization/org/debug_hessian_loc.org diff --git a/src/mo_localization/org/kick_the_mos.org b/plugins/local/mo_localization/org/kick_the_mos.org similarity index 100% rename from src/mo_localization/org/kick_the_mos.org rename to plugins/local/mo_localization/org/kick_the_mos.org diff --git a/src/mo_localization/org/localization.org b/plugins/local/mo_localization/org/localization.org similarity index 100% rename from src/mo_localization/org/localization.org rename to plugins/local/mo_localization/org/localization.org diff --git a/src/mu_of_r/EZFIO.cfg b/plugins/local/mu_of_r/EZFIO.cfg similarity index 100% rename from src/mu_of_r/EZFIO.cfg rename to plugins/local/mu_of_r/EZFIO.cfg diff --git a/src/mu_of_r/NEED b/plugins/local/mu_of_r/NEED similarity index 100% rename from src/mu_of_r/NEED rename to plugins/local/mu_of_r/NEED diff --git a/src/mu_of_r/README.rst b/plugins/local/mu_of_r/README.rst similarity index 100% rename from src/mu_of_r/README.rst rename to plugins/local/mu_of_r/README.rst diff --git a/src/mu_of_r/basis_def.irp.f b/plugins/local/mu_of_r/basis_def.irp.f similarity index 100% rename from src/mu_of_r/basis_def.irp.f rename to plugins/local/mu_of_r/basis_def.irp.f diff --git a/src/mu_of_r/example.irp.f b/plugins/local/mu_of_r/example.irp.f similarity index 100% rename from src/mu_of_r/example.irp.f rename to plugins/local/mu_of_r/example.irp.f diff --git a/src/mu_of_r/f_hf_utils.irp.f b/plugins/local/mu_of_r/f_hf_utils.irp.f similarity index 100% rename from src/mu_of_r/f_hf_utils.irp.f rename to plugins/local/mu_of_r/f_hf_utils.irp.f diff --git a/src/mu_of_r/f_psi_i_a_v_utils.irp.f b/plugins/local/mu_of_r/f_psi_i_a_v_utils.irp.f similarity index 100% rename from src/mu_of_r/f_psi_i_a_v_utils.irp.f rename to plugins/local/mu_of_r/f_psi_i_a_v_utils.irp.f diff --git a/src/mu_of_r/f_psi_old.irp.f b/plugins/local/mu_of_r/f_psi_old.irp.f similarity index 100% rename from src/mu_of_r/f_psi_old.irp.f rename to plugins/local/mu_of_r/f_psi_old.irp.f diff --git a/src/mu_of_r/f_psi_utils.irp.f b/plugins/local/mu_of_r/f_psi_utils.irp.f similarity index 100% rename from src/mu_of_r/f_psi_utils.irp.f rename to plugins/local/mu_of_r/f_psi_utils.irp.f diff --git a/src/mu_of_r/f_val_general.irp.f b/plugins/local/mu_of_r/f_val_general.irp.f similarity index 100% rename from src/mu_of_r/f_val_general.irp.f rename to plugins/local/mu_of_r/f_val_general.irp.f diff --git a/src/mu_of_r/mu_of_r_conditions.irp.f b/plugins/local/mu_of_r/mu_of_r_conditions.irp.f similarity index 100% rename from src/mu_of_r/mu_of_r_conditions.irp.f rename to plugins/local/mu_of_r/mu_of_r_conditions.irp.f diff --git a/src/mu_of_r/test_proj_op.irp.f b/plugins/local/mu_of_r/test_proj_op.irp.f similarity index 100% rename from src/mu_of_r/test_proj_op.irp.f rename to plugins/local/mu_of_r/test_proj_op.irp.f diff --git a/src/non_h_ints_mu/NEED b/plugins/local/non_h_ints_mu/NEED similarity index 100% rename from src/non_h_ints_mu/NEED rename to plugins/local/non_h_ints_mu/NEED diff --git a/src/non_h_ints_mu/README.rst b/plugins/local/non_h_ints_mu/README.rst similarity index 100% rename from src/non_h_ints_mu/README.rst rename to plugins/local/non_h_ints_mu/README.rst diff --git a/src/non_h_ints_mu/debug_fit.irp.f b/plugins/local/non_h_ints_mu/debug_fit.irp.f similarity index 100% rename from src/non_h_ints_mu/debug_fit.irp.f rename to plugins/local/non_h_ints_mu/debug_fit.irp.f diff --git a/src/non_h_ints_mu/debug_integ_jmu_modif.irp.f b/plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f similarity index 100% rename from src/non_h_ints_mu/debug_integ_jmu_modif.irp.f rename to plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f diff --git a/src/non_h_ints_mu/grad_squared.irp.f b/plugins/local/non_h_ints_mu/grad_squared.irp.f similarity index 100% rename from src/non_h_ints_mu/grad_squared.irp.f rename to plugins/local/non_h_ints_mu/grad_squared.irp.f diff --git a/src/non_h_ints_mu/grad_squared_manu.irp.f b/plugins/local/non_h_ints_mu/grad_squared_manu.irp.f similarity index 100% rename from src/non_h_ints_mu/grad_squared_manu.irp.f rename to plugins/local/non_h_ints_mu/grad_squared_manu.irp.f diff --git a/src/non_h_ints_mu/grad_tc_int.irp.f b/plugins/local/non_h_ints_mu/grad_tc_int.irp.f similarity index 100% rename from src/non_h_ints_mu/grad_tc_int.irp.f rename to plugins/local/non_h_ints_mu/grad_tc_int.irp.f diff --git a/src/non_h_ints_mu/j12_nucl_utils.irp.f b/plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f similarity index 100% rename from src/non_h_ints_mu/j12_nucl_utils.irp.f rename to plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f diff --git a/src/non_h_ints_mu/jast_deriv.irp.f b/plugins/local/non_h_ints_mu/jast_deriv.irp.f similarity index 100% rename from src/non_h_ints_mu/jast_deriv.irp.f rename to plugins/local/non_h_ints_mu/jast_deriv.irp.f diff --git a/src/non_h_ints_mu/jast_deriv_utils.irp.f b/plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f similarity index 100% rename from src/non_h_ints_mu/jast_deriv_utils.irp.f rename to plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f diff --git a/src/non_h_ints_mu/jast_deriv_utils_vect.irp.f b/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f similarity index 100% rename from src/non_h_ints_mu/jast_deriv_utils_vect.irp.f rename to plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f diff --git a/src/non_h_ints_mu/new_grad_tc.irp.f b/plugins/local/non_h_ints_mu/new_grad_tc.irp.f similarity index 100% rename from src/non_h_ints_mu/new_grad_tc.irp.f rename to plugins/local/non_h_ints_mu/new_grad_tc.irp.f diff --git a/src/non_h_ints_mu/new_grad_tc_manu.irp.f b/plugins/local/non_h_ints_mu/new_grad_tc_manu.irp.f similarity index 100% rename from src/non_h_ints_mu/new_grad_tc_manu.irp.f rename to plugins/local/non_h_ints_mu/new_grad_tc_manu.irp.f diff --git a/src/non_h_ints_mu/numerical_integ.irp.f b/plugins/local/non_h_ints_mu/numerical_integ.irp.f similarity index 100% rename from src/non_h_ints_mu/numerical_integ.irp.f rename to plugins/local/non_h_ints_mu/numerical_integ.irp.f diff --git a/src/non_h_ints_mu/plot_mu_of_r.irp.f b/plugins/local/non_h_ints_mu/plot_mu_of_r.irp.f similarity index 100% rename from src/non_h_ints_mu/plot_mu_of_r.irp.f rename to plugins/local/non_h_ints_mu/plot_mu_of_r.irp.f diff --git a/src/non_h_ints_mu/qmckl.irp.f b/plugins/local/non_h_ints_mu/qmckl.irp.f similarity index 100% rename from src/non_h_ints_mu/qmckl.irp.f rename to plugins/local/non_h_ints_mu/qmckl.irp.f diff --git a/src/non_h_ints_mu/tc_integ_an.irp.f b/plugins/local/non_h_ints_mu/tc_integ_an.irp.f similarity index 100% rename from src/non_h_ints_mu/tc_integ_an.irp.f rename to plugins/local/non_h_ints_mu/tc_integ_an.irp.f diff --git a/src/non_h_ints_mu/tc_integ_num.irp.f b/plugins/local/non_h_ints_mu/tc_integ_num.irp.f similarity index 100% rename from src/non_h_ints_mu/tc_integ_num.irp.f rename to plugins/local/non_h_ints_mu/tc_integ_num.irp.f diff --git a/src/non_h_ints_mu/test_non_h_ints.irp.f b/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f similarity index 100% rename from src/non_h_ints_mu/test_non_h_ints.irp.f rename to plugins/local/non_h_ints_mu/test_non_h_ints.irp.f diff --git a/src/non_h_ints_mu/total_tc_int.irp.f b/plugins/local/non_h_ints_mu/total_tc_int.irp.f similarity index 100% rename from src/non_h_ints_mu/total_tc_int.irp.f rename to plugins/local/non_h_ints_mu/total_tc_int.irp.f diff --git a/src/non_hermit_dav/NEED b/plugins/local/non_hermit_dav/NEED similarity index 100% rename from src/non_hermit_dav/NEED rename to plugins/local/non_hermit_dav/NEED diff --git a/src/non_hermit_dav/biorthog.irp.f b/plugins/local/non_hermit_dav/biorthog.irp.f similarity index 100% rename from src/non_hermit_dav/biorthog.irp.f rename to plugins/local/non_hermit_dav/biorthog.irp.f diff --git a/src/non_hermit_dav/gram_schmit.irp.f b/plugins/local/non_hermit_dav/gram_schmit.irp.f similarity index 100% rename from src/non_hermit_dav/gram_schmit.irp.f rename to plugins/local/non_hermit_dav/gram_schmit.irp.f diff --git a/src/non_hermit_dav/htilde_mat.irp.f b/plugins/local/non_hermit_dav/htilde_mat.irp.f similarity index 100% rename from src/non_hermit_dav/htilde_mat.irp.f rename to plugins/local/non_hermit_dav/htilde_mat.irp.f diff --git a/src/non_hermit_dav/lapack_diag_non_hermit.irp.f b/plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f similarity index 100% rename from src/non_hermit_dav/lapack_diag_non_hermit.irp.f rename to plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f diff --git a/src/non_hermit_dav/new_routines.irp.f b/plugins/local/non_hermit_dav/new_routines.irp.f similarity index 100% rename from src/non_hermit_dav/new_routines.irp.f rename to plugins/local/non_hermit_dav/new_routines.irp.f diff --git a/src/non_hermit_dav/project.irp.f b/plugins/local/non_hermit_dav/project.irp.f similarity index 100% rename from src/non_hermit_dav/project.irp.f rename to plugins/local/non_hermit_dav/project.irp.f diff --git a/src/non_hermit_dav/utils.irp.f b/plugins/local/non_hermit_dav/utils.irp.f similarity index 100% rename from src/non_hermit_dav/utils.irp.f rename to plugins/local/non_hermit_dav/utils.irp.f diff --git a/src/ortho_three_e_ints/NEED b/plugins/local/ortho_three_e_ints/NEED similarity index 100% rename from src/ortho_three_e_ints/NEED rename to plugins/local/ortho_three_e_ints/NEED diff --git a/src/ortho_three_e_ints/io_6_index_tensor.irp.f b/plugins/local/ortho_three_e_ints/io_6_index_tensor.irp.f similarity index 100% rename from src/ortho_three_e_ints/io_6_index_tensor.irp.f rename to plugins/local/ortho_three_e_ints/io_6_index_tensor.irp.f diff --git a/src/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f b/plugins/local/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f similarity index 100% rename from src/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f rename to plugins/local/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f diff --git a/src/tc_bi_ortho/31.tc_bi_ortho.bats b/plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats similarity index 100% rename from src/tc_bi_ortho/31.tc_bi_ortho.bats rename to plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats diff --git a/src/tc_bi_ortho/EZFIO.cfg b/plugins/local/tc_bi_ortho/EZFIO.cfg similarity index 100% rename from src/tc_bi_ortho/EZFIO.cfg rename to plugins/local/tc_bi_ortho/EZFIO.cfg diff --git a/src/tc_bi_ortho/NEED b/plugins/local/tc_bi_ortho/NEED similarity index 100% rename from src/tc_bi_ortho/NEED rename to plugins/local/tc_bi_ortho/NEED diff --git a/src/tc_bi_ortho/compute_deltamu_right.irp.f b/plugins/local/tc_bi_ortho/compute_deltamu_right.irp.f similarity index 100% rename from src/tc_bi_ortho/compute_deltamu_right.irp.f rename to plugins/local/tc_bi_ortho/compute_deltamu_right.irp.f diff --git a/src/tc_bi_ortho/dav_h_tc_s2.irp.f b/plugins/local/tc_bi_ortho/dav_h_tc_s2.irp.f similarity index 100% rename from src/tc_bi_ortho/dav_h_tc_s2.irp.f rename to plugins/local/tc_bi_ortho/dav_h_tc_s2.irp.f diff --git a/src/tc_bi_ortho/dressing_vectors_lr.irp.f b/plugins/local/tc_bi_ortho/dressing_vectors_lr.irp.f similarity index 100% rename from src/tc_bi_ortho/dressing_vectors_lr.irp.f rename to plugins/local/tc_bi_ortho/dressing_vectors_lr.irp.f diff --git a/src/tc_bi_ortho/e_corr_bi_ortho.irp.f b/plugins/local/tc_bi_ortho/e_corr_bi_ortho.irp.f similarity index 100% rename from src/tc_bi_ortho/e_corr_bi_ortho.irp.f rename to plugins/local/tc_bi_ortho/e_corr_bi_ortho.irp.f diff --git a/src/tc_bi_ortho/h_biortho.irp.f b/plugins/local/tc_bi_ortho/h_biortho.irp.f similarity index 100% rename from src/tc_bi_ortho/h_biortho.irp.f rename to plugins/local/tc_bi_ortho/h_biortho.irp.f diff --git a/src/tc_bi_ortho/h_mat_triple.irp.f b/plugins/local/tc_bi_ortho/h_mat_triple.irp.f similarity index 100% rename from src/tc_bi_ortho/h_mat_triple.irp.f rename to plugins/local/tc_bi_ortho/h_mat_triple.irp.f diff --git a/src/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f b/plugins/local/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f similarity index 100% rename from src/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f rename to plugins/local/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f diff --git a/src/tc_bi_ortho/h_tc_s2_u0.irp.f b/plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f similarity index 100% rename from src/tc_bi_ortho/h_tc_s2_u0.irp.f rename to plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f diff --git a/src/tc_bi_ortho/h_tc_u0.irp.f b/plugins/local/tc_bi_ortho/h_tc_u0.irp.f similarity index 100% rename from src/tc_bi_ortho/h_tc_u0.irp.f rename to plugins/local/tc_bi_ortho/h_tc_u0.irp.f diff --git a/src/tc_bi_ortho/normal_ordered.irp.f b/plugins/local/tc_bi_ortho/normal_ordered.irp.f similarity index 100% rename from src/tc_bi_ortho/normal_ordered.irp.f rename to plugins/local/tc_bi_ortho/normal_ordered.irp.f diff --git a/src/tc_bi_ortho/normal_ordered_contractions.irp.f b/plugins/local/tc_bi_ortho/normal_ordered_contractions.irp.f similarity index 100% rename from src/tc_bi_ortho/normal_ordered_contractions.irp.f rename to plugins/local/tc_bi_ortho/normal_ordered_contractions.irp.f diff --git a/src/tc_bi_ortho/normal_ordered_old.irp.f b/plugins/local/tc_bi_ortho/normal_ordered_old.irp.f similarity index 100% rename from src/tc_bi_ortho/normal_ordered_old.irp.f rename to plugins/local/tc_bi_ortho/normal_ordered_old.irp.f diff --git a/src/tc_bi_ortho/normal_ordered_v0.irp.f b/plugins/local/tc_bi_ortho/normal_ordered_v0.irp.f similarity index 100% rename from src/tc_bi_ortho/normal_ordered_v0.irp.f rename to plugins/local/tc_bi_ortho/normal_ordered_v0.irp.f diff --git a/src/tc_bi_ortho/print_he_tc_energy.irp.f b/plugins/local/tc_bi_ortho/print_he_tc_energy.irp.f similarity index 100% rename from src/tc_bi_ortho/print_he_tc_energy.irp.f rename to plugins/local/tc_bi_ortho/print_he_tc_energy.irp.f diff --git a/src/tc_bi_ortho/print_tc_dump.irp.f b/plugins/local/tc_bi_ortho/print_tc_dump.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_dump.irp.f rename to plugins/local/tc_bi_ortho/print_tc_dump.irp.f diff --git a/src/tc_bi_ortho/print_tc_energy.irp.f b/plugins/local/tc_bi_ortho/print_tc_energy.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_energy.irp.f rename to plugins/local/tc_bi_ortho/print_tc_energy.irp.f diff --git a/src/tc_bi_ortho/print_tc_spin_dens.irp.f b/plugins/local/tc_bi_ortho/print_tc_spin_dens.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_spin_dens.irp.f rename to plugins/local/tc_bi_ortho/print_tc_spin_dens.irp.f diff --git a/src/tc_bi_ortho/print_tc_var.irp.f b/plugins/local/tc_bi_ortho/print_tc_var.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_var.irp.f rename to plugins/local/tc_bi_ortho/print_tc_var.irp.f diff --git a/src/tc_bi_ortho/print_tc_wf.irp.f b/plugins/local/tc_bi_ortho/print_tc_wf.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_wf.irp.f rename to plugins/local/tc_bi_ortho/print_tc_wf.irp.f diff --git a/src/tc_bi_ortho/psi_det_tc_sorted.irp.f b/plugins/local/tc_bi_ortho/psi_det_tc_sorted.irp.f similarity index 100% rename from src/tc_bi_ortho/psi_det_tc_sorted.irp.f rename to plugins/local/tc_bi_ortho/psi_det_tc_sorted.irp.f diff --git a/src/tc_bi_ortho/psi_left_qmc.irp.f b/plugins/local/tc_bi_ortho/psi_left_qmc.irp.f similarity index 100% rename from src/tc_bi_ortho/psi_left_qmc.irp.f rename to plugins/local/tc_bi_ortho/psi_left_qmc.irp.f diff --git a/src/tc_bi_ortho/psi_r_l_prov.irp.f b/plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f similarity index 100% rename from src/tc_bi_ortho/psi_r_l_prov.irp.f rename to plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f diff --git a/src/tc_bi_ortho/pt2_tc_cisd.irp.f b/plugins/local/tc_bi_ortho/pt2_tc_cisd.irp.f similarity index 100% rename from src/tc_bi_ortho/pt2_tc_cisd.irp.f rename to plugins/local/tc_bi_ortho/pt2_tc_cisd.irp.f diff --git a/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f b/plugins/local/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f similarity index 100% rename from src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f rename to plugins/local/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f diff --git a/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f b/plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f similarity index 100% rename from src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f rename to plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f diff --git a/src/tc_bi_ortho/select_dets_bi_ortho.irp.f b/plugins/local/tc_bi_ortho/select_dets_bi_ortho.irp.f similarity index 100% rename from src/tc_bi_ortho/select_dets_bi_ortho.irp.f rename to plugins/local/tc_bi_ortho/select_dets_bi_ortho.irp.f diff --git a/src/tc_bi_ortho/slater_tc_3e_slow.irp.f b/plugins/local/tc_bi_ortho/slater_tc_3e_slow.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_3e_slow.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_3e_slow.irp.f diff --git a/src/tc_bi_ortho/slater_tc_opt.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_opt.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_opt.irp.f diff --git a/src/tc_bi_ortho/slater_tc_opt_diag.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_opt_diag.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f diff --git a/src/tc_bi_ortho/slater_tc_opt_double.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt_double.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_opt_double.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_opt_double.irp.f diff --git a/src/tc_bi_ortho/slater_tc_opt_single.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_opt_single.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f diff --git a/src/tc_bi_ortho/slater_tc_slow.irp.f b/plugins/local/tc_bi_ortho/slater_tc_slow.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_slow.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_slow.irp.f diff --git a/src/tc_bi_ortho/spin_mulliken.irp.f b/plugins/local/tc_bi_ortho/spin_mulliken.irp.f similarity index 100% rename from src/tc_bi_ortho/spin_mulliken.irp.f rename to plugins/local/tc_bi_ortho/spin_mulliken.irp.f diff --git a/src/tc_bi_ortho/symmetrized_3_e_int.irp.f b/plugins/local/tc_bi_ortho/symmetrized_3_e_int.irp.f similarity index 100% rename from src/tc_bi_ortho/symmetrized_3_e_int.irp.f rename to plugins/local/tc_bi_ortho/symmetrized_3_e_int.irp.f diff --git a/src/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f b/plugins/local/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f similarity index 100% rename from src/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f rename to plugins/local/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f diff --git a/src/tc_bi_ortho/tc_bi_ortho.irp.f b/plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_bi_ortho.irp.f rename to plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f diff --git a/src/tc_bi_ortho/tc_bi_ortho_prop.irp.f b/plugins/local/tc_bi_ortho/tc_bi_ortho_prop.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_bi_ortho_prop.irp.f rename to plugins/local/tc_bi_ortho/tc_bi_ortho_prop.irp.f diff --git a/src/tc_bi_ortho/tc_cisd_sc2.irp.f b/plugins/local/tc_bi_ortho/tc_cisd_sc2.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_cisd_sc2.irp.f rename to plugins/local/tc_bi_ortho/tc_cisd_sc2.irp.f diff --git a/src/tc_bi_ortho/tc_cisd_sc2_utils.irp.f b/plugins/local/tc_bi_ortho/tc_cisd_sc2_utils.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_cisd_sc2_utils.irp.f rename to plugins/local/tc_bi_ortho/tc_cisd_sc2_utils.irp.f diff --git a/src/tc_bi_ortho/tc_h_eigvectors.irp.f b/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_h_eigvectors.irp.f rename to plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f diff --git a/src/tc_bi_ortho/tc_hmat.irp.f b/plugins/local/tc_bi_ortho/tc_hmat.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_hmat.irp.f rename to plugins/local/tc_bi_ortho/tc_hmat.irp.f diff --git a/src/tc_bi_ortho/tc_natorb.irp.f b/plugins/local/tc_bi_ortho/tc_natorb.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_natorb.irp.f rename to plugins/local/tc_bi_ortho/tc_natorb.irp.f diff --git a/src/tc_bi_ortho/tc_prop.irp.f b/plugins/local/tc_bi_ortho/tc_prop.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_prop.irp.f rename to plugins/local/tc_bi_ortho/tc_prop.irp.f diff --git a/src/tc_bi_ortho/tc_som.irp.f b/plugins/local/tc_bi_ortho/tc_som.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_som.irp.f rename to plugins/local/tc_bi_ortho/tc_som.irp.f diff --git a/src/tc_bi_ortho/tc_utils.irp.f b/plugins/local/tc_bi_ortho/tc_utils.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_utils.irp.f rename to plugins/local/tc_bi_ortho/tc_utils.irp.f diff --git a/src/tc_bi_ortho/test_natorb.irp.f b/plugins/local/tc_bi_ortho/test_natorb.irp.f similarity index 100% rename from src/tc_bi_ortho/test_natorb.irp.f rename to plugins/local/tc_bi_ortho/test_natorb.irp.f diff --git a/src/tc_bi_ortho/test_normal_order.irp.f b/plugins/local/tc_bi_ortho/test_normal_order.irp.f similarity index 100% rename from src/tc_bi_ortho/test_normal_order.irp.f rename to plugins/local/tc_bi_ortho/test_normal_order.irp.f diff --git a/src/tc_bi_ortho/test_s2_tc.irp.f b/plugins/local/tc_bi_ortho/test_s2_tc.irp.f similarity index 100% rename from src/tc_bi_ortho/test_s2_tc.irp.f rename to plugins/local/tc_bi_ortho/test_s2_tc.irp.f diff --git a/src/tc_bi_ortho/test_spin_dens.irp.f b/plugins/local/tc_bi_ortho/test_spin_dens.irp.f similarity index 100% rename from src/tc_bi_ortho/test_spin_dens.irp.f rename to plugins/local/tc_bi_ortho/test_spin_dens.irp.f diff --git a/src/tc_bi_ortho/test_tc_bi_ortho.irp.f b/plugins/local/tc_bi_ortho/test_tc_bi_ortho.irp.f similarity index 100% rename from src/tc_bi_ortho/test_tc_bi_ortho.irp.f rename to plugins/local/tc_bi_ortho/test_tc_bi_ortho.irp.f diff --git a/src/tc_bi_ortho/test_tc_fock.irp.f b/plugins/local/tc_bi_ortho/test_tc_fock.irp.f similarity index 100% rename from src/tc_bi_ortho/test_tc_fock.irp.f rename to plugins/local/tc_bi_ortho/test_tc_fock.irp.f diff --git a/src/tc_bi_ortho/test_tc_two_rdm.irp.f b/plugins/local/tc_bi_ortho/test_tc_two_rdm.irp.f similarity index 100% rename from src/tc_bi_ortho/test_tc_two_rdm.irp.f rename to plugins/local/tc_bi_ortho/test_tc_two_rdm.irp.f diff --git a/src/tc_bi_ortho/two_rdm_naive.irp.f b/plugins/local/tc_bi_ortho/two_rdm_naive.irp.f similarity index 100% rename from src/tc_bi_ortho/two_rdm_naive.irp.f rename to plugins/local/tc_bi_ortho/two_rdm_naive.irp.f diff --git a/src/tc_keywords/EZFIO.cfg b/plugins/local/tc_keywords/EZFIO.cfg similarity index 100% rename from src/tc_keywords/EZFIO.cfg rename to plugins/local/tc_keywords/EZFIO.cfg diff --git a/src/tc_keywords/NEED b/plugins/local/tc_keywords/NEED similarity index 100% rename from src/tc_keywords/NEED rename to plugins/local/tc_keywords/NEED diff --git a/src/tc_keywords/j1b_pen.irp.f b/plugins/local/tc_keywords/j1b_pen.irp.f similarity index 100% rename from src/tc_keywords/j1b_pen.irp.f rename to plugins/local/tc_keywords/j1b_pen.irp.f diff --git a/src/tc_keywords/tc_keywords.irp.f b/plugins/local/tc_keywords/tc_keywords.irp.f similarity index 100% rename from src/tc_keywords/tc_keywords.irp.f rename to plugins/local/tc_keywords/tc_keywords.irp.f diff --git a/src/tc_scf/11.tc_scf.bats b/plugins/local/tc_scf/11.tc_scf.bats similarity index 100% rename from src/tc_scf/11.tc_scf.bats rename to plugins/local/tc_scf/11.tc_scf.bats diff --git a/src/tc_scf/EZFIO.cfg b/plugins/local/tc_scf/EZFIO.cfg similarity index 100% rename from src/tc_scf/EZFIO.cfg rename to plugins/local/tc_scf/EZFIO.cfg diff --git a/src/tc_scf/NEED b/plugins/local/tc_scf/NEED similarity index 100% rename from src/tc_scf/NEED rename to plugins/local/tc_scf/NEED diff --git a/src/tc_scf/combine_lr_tcscf.irp.f b/plugins/local/tc_scf/combine_lr_tcscf.irp.f similarity index 100% rename from src/tc_scf/combine_lr_tcscf.irp.f rename to plugins/local/tc_scf/combine_lr_tcscf.irp.f diff --git a/src/tc_scf/diago_bi_ort_tcfock.irp.f b/plugins/local/tc_scf/diago_bi_ort_tcfock.irp.f similarity index 100% rename from src/tc_scf/diago_bi_ort_tcfock.irp.f rename to plugins/local/tc_scf/diago_bi_ort_tcfock.irp.f diff --git a/src/tc_scf/diago_vartcfock.irp.f b/plugins/local/tc_scf/diago_vartcfock.irp.f similarity index 100% rename from src/tc_scf/diago_vartcfock.irp.f rename to plugins/local/tc_scf/diago_vartcfock.irp.f diff --git a/src/tc_scf/diis_tcscf.irp.f b/plugins/local/tc_scf/diis_tcscf.irp.f similarity index 100% rename from src/tc_scf/diis_tcscf.irp.f rename to plugins/local/tc_scf/diis_tcscf.irp.f diff --git a/src/tc_scf/fock_3e_bi_ortho_cs.irp.f b/plugins/local/tc_scf/fock_3e_bi_ortho_cs.irp.f similarity index 100% rename from src/tc_scf/fock_3e_bi_ortho_cs.irp.f rename to plugins/local/tc_scf/fock_3e_bi_ortho_cs.irp.f diff --git a/src/tc_scf/fock_3e_bi_ortho_os.irp.f b/plugins/local/tc_scf/fock_3e_bi_ortho_os.irp.f similarity index 100% rename from src/tc_scf/fock_3e_bi_ortho_os.irp.f rename to plugins/local/tc_scf/fock_3e_bi_ortho_os.irp.f diff --git a/src/tc_scf/fock_3e_bi_ortho_uhf.irp.f b/plugins/local/tc_scf/fock_3e_bi_ortho_uhf.irp.f similarity index 100% rename from src/tc_scf/fock_3e_bi_ortho_uhf.irp.f rename to plugins/local/tc_scf/fock_3e_bi_ortho_uhf.irp.f diff --git a/src/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f b/plugins/local/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f similarity index 100% rename from src/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f rename to plugins/local/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f diff --git a/src/tc_scf/fock_hermit.irp.f b/plugins/local/tc_scf/fock_hermit.irp.f similarity index 100% rename from src/tc_scf/fock_hermit.irp.f rename to plugins/local/tc_scf/fock_hermit.irp.f diff --git a/src/tc_scf/fock_tc.irp.f b/plugins/local/tc_scf/fock_tc.irp.f similarity index 100% rename from src/tc_scf/fock_tc.irp.f rename to plugins/local/tc_scf/fock_tc.irp.f diff --git a/src/tc_scf/fock_tc_mo_tot.irp.f b/plugins/local/tc_scf/fock_tc_mo_tot.irp.f similarity index 100% rename from src/tc_scf/fock_tc_mo_tot.irp.f rename to plugins/local/tc_scf/fock_tc_mo_tot.irp.f diff --git a/src/tc_scf/fock_three_bi_ortho.irp.f b/plugins/local/tc_scf/fock_three_bi_ortho.irp.f similarity index 100% rename from src/tc_scf/fock_three_bi_ortho.irp.f rename to plugins/local/tc_scf/fock_three_bi_ortho.irp.f diff --git a/src/tc_scf/fock_three_hermit.irp.f b/plugins/local/tc_scf/fock_three_hermit.irp.f similarity index 100% rename from src/tc_scf/fock_three_hermit.irp.f rename to plugins/local/tc_scf/fock_three_hermit.irp.f diff --git a/src/tc_scf/fock_vartc.irp.f b/plugins/local/tc_scf/fock_vartc.irp.f similarity index 100% rename from src/tc_scf/fock_vartc.irp.f rename to plugins/local/tc_scf/fock_vartc.irp.f diff --git a/src/tc_scf/integrals_in_r_stuff.irp.f b/plugins/local/tc_scf/integrals_in_r_stuff.irp.f similarity index 100% rename from src/tc_scf/integrals_in_r_stuff.irp.f rename to plugins/local/tc_scf/integrals_in_r_stuff.irp.f diff --git a/src/tc_scf/minimize_tc_angles.irp.f b/plugins/local/tc_scf/minimize_tc_angles.irp.f similarity index 100% rename from src/tc_scf/minimize_tc_angles.irp.f rename to plugins/local/tc_scf/minimize_tc_angles.irp.f diff --git a/src/tc_scf/molden_lr_mos.irp.f b/plugins/local/tc_scf/molden_lr_mos.irp.f similarity index 100% rename from src/tc_scf/molden_lr_mos.irp.f rename to plugins/local/tc_scf/molden_lr_mos.irp.f diff --git a/src/tc_scf/print_fit_param.irp.f b/plugins/local/tc_scf/print_fit_param.irp.f similarity index 100% rename from src/tc_scf/print_fit_param.irp.f rename to plugins/local/tc_scf/print_fit_param.irp.f diff --git a/src/tc_scf/print_tcscf_energy.irp.f b/plugins/local/tc_scf/print_tcscf_energy.irp.f similarity index 100% rename from src/tc_scf/print_tcscf_energy.irp.f rename to plugins/local/tc_scf/print_tcscf_energy.irp.f diff --git a/src/tc_scf/rh_tcscf_diis.irp.f b/plugins/local/tc_scf/rh_tcscf_diis.irp.f similarity index 100% rename from src/tc_scf/rh_tcscf_diis.irp.f rename to plugins/local/tc_scf/rh_tcscf_diis.irp.f diff --git a/src/tc_scf/rh_tcscf_simple.irp.f b/plugins/local/tc_scf/rh_tcscf_simple.irp.f similarity index 100% rename from src/tc_scf/rh_tcscf_simple.irp.f rename to plugins/local/tc_scf/rh_tcscf_simple.irp.f diff --git a/src/tc_scf/rh_vartcscf_simple.irp.f b/plugins/local/tc_scf/rh_vartcscf_simple.irp.f similarity index 100% rename from src/tc_scf/rh_vartcscf_simple.irp.f rename to plugins/local/tc_scf/rh_vartcscf_simple.irp.f diff --git a/src/tc_scf/rotate_tcscf_orbitals.irp.f b/plugins/local/tc_scf/rotate_tcscf_orbitals.irp.f similarity index 100% rename from src/tc_scf/rotate_tcscf_orbitals.irp.f rename to plugins/local/tc_scf/rotate_tcscf_orbitals.irp.f diff --git a/src/tc_scf/routines_rotates.irp.f b/plugins/local/tc_scf/routines_rotates.irp.f similarity index 100% rename from src/tc_scf/routines_rotates.irp.f rename to plugins/local/tc_scf/routines_rotates.irp.f diff --git a/src/tc_scf/tc_petermann_factor.irp.f b/plugins/local/tc_scf/tc_petermann_factor.irp.f similarity index 100% rename from src/tc_scf/tc_petermann_factor.irp.f rename to plugins/local/tc_scf/tc_petermann_factor.irp.f diff --git a/src/tc_scf/tc_scf.irp.f b/plugins/local/tc_scf/tc_scf.irp.f similarity index 100% rename from src/tc_scf/tc_scf.irp.f rename to plugins/local/tc_scf/tc_scf.irp.f diff --git a/src/tc_scf/tc_scf_dm.irp.f b/plugins/local/tc_scf/tc_scf_dm.irp.f similarity index 100% rename from src/tc_scf/tc_scf_dm.irp.f rename to plugins/local/tc_scf/tc_scf_dm.irp.f diff --git a/src/tc_scf/tc_scf_energy.irp.f b/plugins/local/tc_scf/tc_scf_energy.irp.f similarity index 100% rename from src/tc_scf/tc_scf_energy.irp.f rename to plugins/local/tc_scf/tc_scf_energy.irp.f diff --git a/src/tc_scf/tcscf_energy_naive.irp.f b/plugins/local/tc_scf/tcscf_energy_naive.irp.f similarity index 100% rename from src/tc_scf/tcscf_energy_naive.irp.f rename to plugins/local/tc_scf/tcscf_energy_naive.irp.f diff --git a/src/tc_scf/test_int.irp.f b/plugins/local/tc_scf/test_int.irp.f similarity index 100% rename from src/tc_scf/test_int.irp.f rename to plugins/local/tc_scf/test_int.irp.f diff --git a/src/tc_scf/three_e_energy_bi_ortho.irp.f b/plugins/local/tc_scf/three_e_energy_bi_ortho.irp.f similarity index 100% rename from src/tc_scf/three_e_energy_bi_ortho.irp.f rename to plugins/local/tc_scf/three_e_energy_bi_ortho.irp.f diff --git a/src/utils_trust_region/EZFIO.cfg b/plugins/local/utils_trust_region/EZFIO.cfg similarity index 100% rename from src/utils_trust_region/EZFIO.cfg rename to plugins/local/utils_trust_region/EZFIO.cfg diff --git a/src/utils_trust_region/NEED b/plugins/local/utils_trust_region/NEED similarity index 100% rename from src/utils_trust_region/NEED rename to plugins/local/utils_trust_region/NEED diff --git a/src/utils_trust_region/README.md b/plugins/local/utils_trust_region/README.md similarity index 100% rename from src/utils_trust_region/README.md rename to plugins/local/utils_trust_region/README.md diff --git a/src/utils_trust_region/algo_trust.irp.f b/plugins/local/utils_trust_region/algo_trust.irp.f similarity index 100% rename from src/utils_trust_region/algo_trust.irp.f rename to plugins/local/utils_trust_region/algo_trust.irp.f diff --git a/src/utils_trust_region/apply_mo_rotation.irp.f b/plugins/local/utils_trust_region/apply_mo_rotation.irp.f similarity index 100% rename from src/utils_trust_region/apply_mo_rotation.irp.f rename to plugins/local/utils_trust_region/apply_mo_rotation.irp.f diff --git a/src/utils_trust_region/mat_to_vec_index.irp.f b/plugins/local/utils_trust_region/mat_to_vec_index.irp.f similarity index 100% rename from src/utils_trust_region/mat_to_vec_index.irp.f rename to plugins/local/utils_trust_region/mat_to_vec_index.irp.f diff --git a/src/utils_trust_region/org/TANGLE_org_mode.sh b/plugins/local/utils_trust_region/org/TANGLE_org_mode.sh similarity index 100% rename from src/utils_trust_region/org/TANGLE_org_mode.sh rename to plugins/local/utils_trust_region/org/TANGLE_org_mode.sh diff --git a/src/utils_trust_region/org/algo_trust.org b/plugins/local/utils_trust_region/org/algo_trust.org similarity index 100% rename from src/utils_trust_region/org/algo_trust.org rename to plugins/local/utils_trust_region/org/algo_trust.org diff --git a/src/utils_trust_region/org/apply_mo_rotation.org b/plugins/local/utils_trust_region/org/apply_mo_rotation.org similarity index 100% rename from src/utils_trust_region/org/apply_mo_rotation.org rename to plugins/local/utils_trust_region/org/apply_mo_rotation.org diff --git a/src/utils_trust_region/org/mat_to_vec_index.org b/plugins/local/utils_trust_region/org/mat_to_vec_index.org similarity index 100% rename from src/utils_trust_region/org/mat_to_vec_index.org rename to plugins/local/utils_trust_region/org/mat_to_vec_index.org diff --git a/src/utils_trust_region/org/rotation_matrix.org b/plugins/local/utils_trust_region/org/rotation_matrix.org similarity index 100% rename from src/utils_trust_region/org/rotation_matrix.org rename to plugins/local/utils_trust_region/org/rotation_matrix.org diff --git a/src/utils_trust_region/org/rotation_matrix_iterative.org b/plugins/local/utils_trust_region/org/rotation_matrix_iterative.org similarity index 100% rename from src/utils_trust_region/org/rotation_matrix_iterative.org rename to plugins/local/utils_trust_region/org/rotation_matrix_iterative.org diff --git a/src/utils_trust_region/org/sub_to_full_rotation_matrix.org b/plugins/local/utils_trust_region/org/sub_to_full_rotation_matrix.org similarity index 100% rename from src/utils_trust_region/org/sub_to_full_rotation_matrix.org rename to plugins/local/utils_trust_region/org/sub_to_full_rotation_matrix.org diff --git a/src/utils_trust_region/org/trust_region_expected_e.org b/plugins/local/utils_trust_region/org/trust_region_expected_e.org similarity index 100% rename from src/utils_trust_region/org/trust_region_expected_e.org rename to plugins/local/utils_trust_region/org/trust_region_expected_e.org diff --git a/src/utils_trust_region/org/trust_region_optimal_lambda.org b/plugins/local/utils_trust_region/org/trust_region_optimal_lambda.org similarity index 100% rename from src/utils_trust_region/org/trust_region_optimal_lambda.org rename to plugins/local/utils_trust_region/org/trust_region_optimal_lambda.org diff --git a/src/utils_trust_region/org/trust_region_rho.org b/plugins/local/utils_trust_region/org/trust_region_rho.org similarity index 100% rename from src/utils_trust_region/org/trust_region_rho.org rename to plugins/local/utils_trust_region/org/trust_region_rho.org diff --git a/src/utils_trust_region/org/trust_region_step.org b/plugins/local/utils_trust_region/org/trust_region_step.org similarity index 100% rename from src/utils_trust_region/org/trust_region_step.org rename to plugins/local/utils_trust_region/org/trust_region_step.org diff --git a/src/utils_trust_region/org/vec_to_mat_index.org b/plugins/local/utils_trust_region/org/vec_to_mat_index.org similarity index 100% rename from src/utils_trust_region/org/vec_to_mat_index.org rename to plugins/local/utils_trust_region/org/vec_to_mat_index.org diff --git a/src/utils_trust_region/org/vec_to_mat_v2.org b/plugins/local/utils_trust_region/org/vec_to_mat_v2.org similarity index 100% rename from src/utils_trust_region/org/vec_to_mat_v2.org rename to plugins/local/utils_trust_region/org/vec_to_mat_v2.org diff --git a/src/utils_trust_region/pi.h b/plugins/local/utils_trust_region/pi.h similarity index 100% rename from src/utils_trust_region/pi.h rename to plugins/local/utils_trust_region/pi.h diff --git a/src/utils_trust_region/rotation_matrix.irp.f b/plugins/local/utils_trust_region/rotation_matrix.irp.f similarity index 100% rename from src/utils_trust_region/rotation_matrix.irp.f rename to plugins/local/utils_trust_region/rotation_matrix.irp.f diff --git a/src/utils_trust_region/rotation_matrix_iterative.irp.f b/plugins/local/utils_trust_region/rotation_matrix_iterative.irp.f similarity index 100% rename from src/utils_trust_region/rotation_matrix_iterative.irp.f rename to plugins/local/utils_trust_region/rotation_matrix_iterative.irp.f diff --git a/src/utils_trust_region/sub_to_full_rotation_matrix.irp.f b/plugins/local/utils_trust_region/sub_to_full_rotation_matrix.irp.f similarity index 100% rename from src/utils_trust_region/sub_to_full_rotation_matrix.irp.f rename to plugins/local/utils_trust_region/sub_to_full_rotation_matrix.irp.f diff --git a/src/utils_trust_region/trust_region_expected_e.irp.f b/plugins/local/utils_trust_region/trust_region_expected_e.irp.f similarity index 100% rename from src/utils_trust_region/trust_region_expected_e.irp.f rename to plugins/local/utils_trust_region/trust_region_expected_e.irp.f diff --git a/src/utils_trust_region/trust_region_optimal_lambda.irp.f b/plugins/local/utils_trust_region/trust_region_optimal_lambda.irp.f similarity index 100% rename from src/utils_trust_region/trust_region_optimal_lambda.irp.f rename to plugins/local/utils_trust_region/trust_region_optimal_lambda.irp.f diff --git a/src/utils_trust_region/trust_region_rho.irp.f b/plugins/local/utils_trust_region/trust_region_rho.irp.f similarity index 100% rename from src/utils_trust_region/trust_region_rho.irp.f rename to plugins/local/utils_trust_region/trust_region_rho.irp.f diff --git a/src/utils_trust_region/trust_region_step.irp.f b/plugins/local/utils_trust_region/trust_region_step.irp.f similarity index 100% rename from src/utils_trust_region/trust_region_step.irp.f rename to plugins/local/utils_trust_region/trust_region_step.irp.f diff --git a/src/utils_trust_region/vec_to_mat_index.irp.f b/plugins/local/utils_trust_region/vec_to_mat_index.irp.f similarity index 100% rename from src/utils_trust_region/vec_to_mat_index.irp.f rename to plugins/local/utils_trust_region/vec_to_mat_index.irp.f diff --git a/src/utils_trust_region/vec_to_mat_v2.irp.f b/plugins/local/utils_trust_region/vec_to_mat_v2.irp.f similarity index 100% rename from src/utils_trust_region/vec_to_mat_v2.irp.f rename to plugins/local/utils_trust_region/vec_to_mat_v2.irp.f From 22ed2e8baf1d1711c1f3e7f2ed0117df6a5b54e3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 10:40:56 +0100 Subject: [PATCH 24/28] Fixed configure problem --- {plugins/local => src}/aux_quantities/EZFIO.cfg | 0 {plugins/local => src}/aux_quantities/NEED | 0 {plugins/local => src}/aux_quantities/README.rst | 0 {plugins/local => src}/cas_based_on_top/NEED | 0 {plugins/local => src}/cas_based_on_top/README.rst | 0 {plugins/local => src}/cas_based_on_top/c_i_a_v_mos.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_based_density.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_based_on_top.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_dens_prov.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_dens_rout.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_one_e_rdm.irp.f | 0 {plugins/local => src}/cas_based_on_top/eff_spin_dens.irp.f | 0 {plugins/local => src}/cas_based_on_top/example.irp.f | 0 {plugins/local => src}/cas_based_on_top/on_top_cas_prov.irp.f | 0 {plugins/local => src}/cas_based_on_top/on_top_cas_rout.irp.f | 0 {plugins/local => src}/cas_based_on_top/on_top_grad.irp.f | 0 {plugins/local => src}/cas_based_on_top/two_body_dens_rout.irp.f | 0 {plugins/local => src}/mu_of_r/EZFIO.cfg | 0 {plugins/local => src}/mu_of_r/NEED | 0 {plugins/local => src}/mu_of_r/README.rst | 0 {plugins/local => src}/mu_of_r/basis_def.irp.f | 0 {plugins/local => src}/mu_of_r/example.irp.f | 0 {plugins/local => src}/mu_of_r/f_hf_utils.irp.f | 0 {plugins/local => src}/mu_of_r/f_psi_i_a_v_utils.irp.f | 0 {plugins/local => src}/mu_of_r/f_psi_old.irp.f | 0 {plugins/local => src}/mu_of_r/f_psi_utils.irp.f | 0 {plugins/local => src}/mu_of_r/f_val_general.irp.f | 0 {plugins/local => src}/mu_of_r/mu_of_r_conditions.irp.f | 0 {plugins/local => src}/mu_of_r/test_proj_op.irp.f | 0 {plugins/local => src}/utils_trust_region/EZFIO.cfg | 0 {plugins/local => src}/utils_trust_region/NEED | 0 {plugins/local => src}/utils_trust_region/README.md | 0 {plugins/local => src}/utils_trust_region/algo_trust.irp.f | 0 {plugins/local => src}/utils_trust_region/apply_mo_rotation.irp.f | 0 {plugins/local => src}/utils_trust_region/mat_to_vec_index.irp.f | 0 {plugins/local => src}/utils_trust_region/org/TANGLE_org_mode.sh | 0 {plugins/local => src}/utils_trust_region/org/algo_trust.org | 0 .../local => src}/utils_trust_region/org/apply_mo_rotation.org | 0 .../local => src}/utils_trust_region/org/mat_to_vec_index.org | 0 {plugins/local => src}/utils_trust_region/org/rotation_matrix.org | 0 .../utils_trust_region/org/rotation_matrix_iterative.org | 0 .../utils_trust_region/org/sub_to_full_rotation_matrix.org | 0 .../utils_trust_region/org/trust_region_expected_e.org | 0 .../utils_trust_region/org/trust_region_optimal_lambda.org | 0 .../local => src}/utils_trust_region/org/trust_region_rho.org | 0 .../local => src}/utils_trust_region/org/trust_region_step.org | 0 .../local => src}/utils_trust_region/org/vec_to_mat_index.org | 0 {plugins/local => src}/utils_trust_region/org/vec_to_mat_v2.org | 0 {plugins/local => src}/utils_trust_region/pi.h | 0 {plugins/local => src}/utils_trust_region/rotation_matrix.irp.f | 0 .../utils_trust_region/rotation_matrix_iterative.irp.f | 0 .../utils_trust_region/sub_to_full_rotation_matrix.irp.f | 0 .../utils_trust_region/trust_region_expected_e.irp.f | 0 .../utils_trust_region/trust_region_optimal_lambda.irp.f | 0 {plugins/local => src}/utils_trust_region/trust_region_rho.irp.f | 0 {plugins/local => src}/utils_trust_region/trust_region_step.irp.f | 0 {plugins/local => src}/utils_trust_region/vec_to_mat_index.irp.f | 0 {plugins/local => src}/utils_trust_region/vec_to_mat_v2.irp.f | 0 58 files changed, 0 insertions(+), 0 deletions(-) rename {plugins/local => src}/aux_quantities/EZFIO.cfg (100%) rename {plugins/local => src}/aux_quantities/NEED (100%) rename {plugins/local => src}/aux_quantities/README.rst (100%) rename {plugins/local => src}/cas_based_on_top/NEED (100%) rename {plugins/local => src}/cas_based_on_top/README.rst (100%) rename {plugins/local => src}/cas_based_on_top/c_i_a_v_mos.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_based_density.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_based_on_top.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_dens_prov.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_dens_rout.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_one_e_rdm.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/eff_spin_dens.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/example.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/on_top_cas_prov.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/on_top_cas_rout.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/on_top_grad.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/two_body_dens_rout.irp.f (100%) rename {plugins/local => src}/mu_of_r/EZFIO.cfg (100%) rename {plugins/local => src}/mu_of_r/NEED (100%) rename {plugins/local => src}/mu_of_r/README.rst (100%) rename {plugins/local => src}/mu_of_r/basis_def.irp.f (100%) rename {plugins/local => src}/mu_of_r/example.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_hf_utils.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_psi_i_a_v_utils.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_psi_old.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_psi_utils.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_val_general.irp.f (100%) rename {plugins/local => src}/mu_of_r/mu_of_r_conditions.irp.f (100%) rename {plugins/local => src}/mu_of_r/test_proj_op.irp.f (100%) rename {plugins/local => src}/utils_trust_region/EZFIO.cfg (100%) rename {plugins/local => src}/utils_trust_region/NEED (100%) rename {plugins/local => src}/utils_trust_region/README.md (100%) rename {plugins/local => src}/utils_trust_region/algo_trust.irp.f (100%) rename {plugins/local => src}/utils_trust_region/apply_mo_rotation.irp.f (100%) rename {plugins/local => src}/utils_trust_region/mat_to_vec_index.irp.f (100%) rename {plugins/local => src}/utils_trust_region/org/TANGLE_org_mode.sh (100%) rename {plugins/local => src}/utils_trust_region/org/algo_trust.org (100%) rename {plugins/local => src}/utils_trust_region/org/apply_mo_rotation.org (100%) rename {plugins/local => src}/utils_trust_region/org/mat_to_vec_index.org (100%) rename {plugins/local => src}/utils_trust_region/org/rotation_matrix.org (100%) rename {plugins/local => src}/utils_trust_region/org/rotation_matrix_iterative.org (100%) rename {plugins/local => src}/utils_trust_region/org/sub_to_full_rotation_matrix.org (100%) rename {plugins/local => src}/utils_trust_region/org/trust_region_expected_e.org (100%) rename {plugins/local => src}/utils_trust_region/org/trust_region_optimal_lambda.org (100%) rename {plugins/local => src}/utils_trust_region/org/trust_region_rho.org (100%) rename {plugins/local => src}/utils_trust_region/org/trust_region_step.org (100%) rename {plugins/local => src}/utils_trust_region/org/vec_to_mat_index.org (100%) rename {plugins/local => src}/utils_trust_region/org/vec_to_mat_v2.org (100%) rename {plugins/local => src}/utils_trust_region/pi.h (100%) rename {plugins/local => src}/utils_trust_region/rotation_matrix.irp.f (100%) rename {plugins/local => src}/utils_trust_region/rotation_matrix_iterative.irp.f (100%) rename {plugins/local => src}/utils_trust_region/sub_to_full_rotation_matrix.irp.f (100%) rename {plugins/local => src}/utils_trust_region/trust_region_expected_e.irp.f (100%) rename {plugins/local => src}/utils_trust_region/trust_region_optimal_lambda.irp.f (100%) rename {plugins/local => src}/utils_trust_region/trust_region_rho.irp.f (100%) rename {plugins/local => src}/utils_trust_region/trust_region_step.irp.f (100%) rename {plugins/local => src}/utils_trust_region/vec_to_mat_index.irp.f (100%) rename {plugins/local => src}/utils_trust_region/vec_to_mat_v2.irp.f (100%) diff --git a/plugins/local/aux_quantities/EZFIO.cfg b/src/aux_quantities/EZFIO.cfg similarity index 100% rename from plugins/local/aux_quantities/EZFIO.cfg rename to src/aux_quantities/EZFIO.cfg diff --git a/plugins/local/aux_quantities/NEED b/src/aux_quantities/NEED similarity index 100% rename from plugins/local/aux_quantities/NEED rename to src/aux_quantities/NEED diff --git a/plugins/local/aux_quantities/README.rst b/src/aux_quantities/README.rst similarity index 100% rename from plugins/local/aux_quantities/README.rst rename to src/aux_quantities/README.rst diff --git a/plugins/local/cas_based_on_top/NEED b/src/cas_based_on_top/NEED similarity index 100% rename from plugins/local/cas_based_on_top/NEED rename to src/cas_based_on_top/NEED diff --git a/plugins/local/cas_based_on_top/README.rst b/src/cas_based_on_top/README.rst similarity index 100% rename from plugins/local/cas_based_on_top/README.rst rename to src/cas_based_on_top/README.rst diff --git a/plugins/local/cas_based_on_top/c_i_a_v_mos.irp.f b/src/cas_based_on_top/c_i_a_v_mos.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/c_i_a_v_mos.irp.f rename to src/cas_based_on_top/c_i_a_v_mos.irp.f diff --git a/plugins/local/cas_based_on_top/cas_based_density.irp.f b/src/cas_based_on_top/cas_based_density.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_based_density.irp.f rename to src/cas_based_on_top/cas_based_density.irp.f diff --git a/plugins/local/cas_based_on_top/cas_based_on_top.irp.f b/src/cas_based_on_top/cas_based_on_top.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_based_on_top.irp.f rename to src/cas_based_on_top/cas_based_on_top.irp.f diff --git a/plugins/local/cas_based_on_top/cas_dens_prov.irp.f b/src/cas_based_on_top/cas_dens_prov.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_dens_prov.irp.f rename to src/cas_based_on_top/cas_dens_prov.irp.f diff --git a/plugins/local/cas_based_on_top/cas_dens_rout.irp.f b/src/cas_based_on_top/cas_dens_rout.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_dens_rout.irp.f rename to src/cas_based_on_top/cas_dens_rout.irp.f diff --git a/plugins/local/cas_based_on_top/cas_one_e_rdm.irp.f b/src/cas_based_on_top/cas_one_e_rdm.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_one_e_rdm.irp.f rename to src/cas_based_on_top/cas_one_e_rdm.irp.f diff --git a/plugins/local/cas_based_on_top/eff_spin_dens.irp.f b/src/cas_based_on_top/eff_spin_dens.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/eff_spin_dens.irp.f rename to src/cas_based_on_top/eff_spin_dens.irp.f diff --git a/plugins/local/cas_based_on_top/example.irp.f b/src/cas_based_on_top/example.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/example.irp.f rename to src/cas_based_on_top/example.irp.f diff --git a/plugins/local/cas_based_on_top/on_top_cas_prov.irp.f b/src/cas_based_on_top/on_top_cas_prov.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/on_top_cas_prov.irp.f rename to src/cas_based_on_top/on_top_cas_prov.irp.f diff --git a/plugins/local/cas_based_on_top/on_top_cas_rout.irp.f b/src/cas_based_on_top/on_top_cas_rout.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/on_top_cas_rout.irp.f rename to src/cas_based_on_top/on_top_cas_rout.irp.f diff --git a/plugins/local/cas_based_on_top/on_top_grad.irp.f b/src/cas_based_on_top/on_top_grad.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/on_top_grad.irp.f rename to src/cas_based_on_top/on_top_grad.irp.f diff --git a/plugins/local/cas_based_on_top/two_body_dens_rout.irp.f b/src/cas_based_on_top/two_body_dens_rout.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/two_body_dens_rout.irp.f rename to src/cas_based_on_top/two_body_dens_rout.irp.f diff --git a/plugins/local/mu_of_r/EZFIO.cfg b/src/mu_of_r/EZFIO.cfg similarity index 100% rename from plugins/local/mu_of_r/EZFIO.cfg rename to src/mu_of_r/EZFIO.cfg diff --git a/plugins/local/mu_of_r/NEED b/src/mu_of_r/NEED similarity index 100% rename from plugins/local/mu_of_r/NEED rename to src/mu_of_r/NEED diff --git a/plugins/local/mu_of_r/README.rst b/src/mu_of_r/README.rst similarity index 100% rename from plugins/local/mu_of_r/README.rst rename to src/mu_of_r/README.rst diff --git a/plugins/local/mu_of_r/basis_def.irp.f b/src/mu_of_r/basis_def.irp.f similarity index 100% rename from plugins/local/mu_of_r/basis_def.irp.f rename to src/mu_of_r/basis_def.irp.f diff --git a/plugins/local/mu_of_r/example.irp.f b/src/mu_of_r/example.irp.f similarity index 100% rename from plugins/local/mu_of_r/example.irp.f rename to src/mu_of_r/example.irp.f diff --git a/plugins/local/mu_of_r/f_hf_utils.irp.f b/src/mu_of_r/f_hf_utils.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_hf_utils.irp.f rename to src/mu_of_r/f_hf_utils.irp.f diff --git a/plugins/local/mu_of_r/f_psi_i_a_v_utils.irp.f b/src/mu_of_r/f_psi_i_a_v_utils.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_psi_i_a_v_utils.irp.f rename to src/mu_of_r/f_psi_i_a_v_utils.irp.f diff --git a/plugins/local/mu_of_r/f_psi_old.irp.f b/src/mu_of_r/f_psi_old.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_psi_old.irp.f rename to src/mu_of_r/f_psi_old.irp.f diff --git a/plugins/local/mu_of_r/f_psi_utils.irp.f b/src/mu_of_r/f_psi_utils.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_psi_utils.irp.f rename to src/mu_of_r/f_psi_utils.irp.f diff --git a/plugins/local/mu_of_r/f_val_general.irp.f b/src/mu_of_r/f_val_general.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_val_general.irp.f rename to src/mu_of_r/f_val_general.irp.f diff --git a/plugins/local/mu_of_r/mu_of_r_conditions.irp.f b/src/mu_of_r/mu_of_r_conditions.irp.f similarity index 100% rename from plugins/local/mu_of_r/mu_of_r_conditions.irp.f rename to src/mu_of_r/mu_of_r_conditions.irp.f diff --git a/plugins/local/mu_of_r/test_proj_op.irp.f b/src/mu_of_r/test_proj_op.irp.f similarity index 100% rename from plugins/local/mu_of_r/test_proj_op.irp.f rename to src/mu_of_r/test_proj_op.irp.f diff --git a/plugins/local/utils_trust_region/EZFIO.cfg b/src/utils_trust_region/EZFIO.cfg similarity index 100% rename from plugins/local/utils_trust_region/EZFIO.cfg rename to src/utils_trust_region/EZFIO.cfg diff --git a/plugins/local/utils_trust_region/NEED b/src/utils_trust_region/NEED similarity index 100% rename from plugins/local/utils_trust_region/NEED rename to src/utils_trust_region/NEED diff --git a/plugins/local/utils_trust_region/README.md b/src/utils_trust_region/README.md similarity index 100% rename from plugins/local/utils_trust_region/README.md rename to src/utils_trust_region/README.md diff --git a/plugins/local/utils_trust_region/algo_trust.irp.f b/src/utils_trust_region/algo_trust.irp.f similarity index 100% rename from plugins/local/utils_trust_region/algo_trust.irp.f rename to src/utils_trust_region/algo_trust.irp.f diff --git a/plugins/local/utils_trust_region/apply_mo_rotation.irp.f b/src/utils_trust_region/apply_mo_rotation.irp.f similarity index 100% rename from plugins/local/utils_trust_region/apply_mo_rotation.irp.f rename to src/utils_trust_region/apply_mo_rotation.irp.f diff --git a/plugins/local/utils_trust_region/mat_to_vec_index.irp.f b/src/utils_trust_region/mat_to_vec_index.irp.f similarity index 100% rename from plugins/local/utils_trust_region/mat_to_vec_index.irp.f rename to src/utils_trust_region/mat_to_vec_index.irp.f diff --git a/plugins/local/utils_trust_region/org/TANGLE_org_mode.sh b/src/utils_trust_region/org/TANGLE_org_mode.sh similarity index 100% rename from plugins/local/utils_trust_region/org/TANGLE_org_mode.sh rename to src/utils_trust_region/org/TANGLE_org_mode.sh diff --git a/plugins/local/utils_trust_region/org/algo_trust.org b/src/utils_trust_region/org/algo_trust.org similarity index 100% rename from plugins/local/utils_trust_region/org/algo_trust.org rename to src/utils_trust_region/org/algo_trust.org diff --git a/plugins/local/utils_trust_region/org/apply_mo_rotation.org b/src/utils_trust_region/org/apply_mo_rotation.org similarity index 100% rename from plugins/local/utils_trust_region/org/apply_mo_rotation.org rename to src/utils_trust_region/org/apply_mo_rotation.org diff --git a/plugins/local/utils_trust_region/org/mat_to_vec_index.org b/src/utils_trust_region/org/mat_to_vec_index.org similarity index 100% rename from plugins/local/utils_trust_region/org/mat_to_vec_index.org rename to src/utils_trust_region/org/mat_to_vec_index.org diff --git a/plugins/local/utils_trust_region/org/rotation_matrix.org b/src/utils_trust_region/org/rotation_matrix.org similarity index 100% rename from plugins/local/utils_trust_region/org/rotation_matrix.org rename to src/utils_trust_region/org/rotation_matrix.org diff --git a/plugins/local/utils_trust_region/org/rotation_matrix_iterative.org b/src/utils_trust_region/org/rotation_matrix_iterative.org similarity index 100% rename from plugins/local/utils_trust_region/org/rotation_matrix_iterative.org rename to src/utils_trust_region/org/rotation_matrix_iterative.org diff --git a/plugins/local/utils_trust_region/org/sub_to_full_rotation_matrix.org b/src/utils_trust_region/org/sub_to_full_rotation_matrix.org similarity index 100% rename from plugins/local/utils_trust_region/org/sub_to_full_rotation_matrix.org rename to src/utils_trust_region/org/sub_to_full_rotation_matrix.org diff --git a/plugins/local/utils_trust_region/org/trust_region_expected_e.org b/src/utils_trust_region/org/trust_region_expected_e.org similarity index 100% rename from plugins/local/utils_trust_region/org/trust_region_expected_e.org rename to src/utils_trust_region/org/trust_region_expected_e.org diff --git a/plugins/local/utils_trust_region/org/trust_region_optimal_lambda.org b/src/utils_trust_region/org/trust_region_optimal_lambda.org similarity index 100% rename from plugins/local/utils_trust_region/org/trust_region_optimal_lambda.org rename to src/utils_trust_region/org/trust_region_optimal_lambda.org diff --git a/plugins/local/utils_trust_region/org/trust_region_rho.org b/src/utils_trust_region/org/trust_region_rho.org similarity index 100% rename from plugins/local/utils_trust_region/org/trust_region_rho.org rename to src/utils_trust_region/org/trust_region_rho.org diff --git a/plugins/local/utils_trust_region/org/trust_region_step.org b/src/utils_trust_region/org/trust_region_step.org similarity index 100% rename from plugins/local/utils_trust_region/org/trust_region_step.org rename to src/utils_trust_region/org/trust_region_step.org diff --git a/plugins/local/utils_trust_region/org/vec_to_mat_index.org b/src/utils_trust_region/org/vec_to_mat_index.org similarity index 100% rename from plugins/local/utils_trust_region/org/vec_to_mat_index.org rename to src/utils_trust_region/org/vec_to_mat_index.org diff --git a/plugins/local/utils_trust_region/org/vec_to_mat_v2.org b/src/utils_trust_region/org/vec_to_mat_v2.org similarity index 100% rename from plugins/local/utils_trust_region/org/vec_to_mat_v2.org rename to src/utils_trust_region/org/vec_to_mat_v2.org diff --git a/plugins/local/utils_trust_region/pi.h b/src/utils_trust_region/pi.h similarity index 100% rename from plugins/local/utils_trust_region/pi.h rename to src/utils_trust_region/pi.h diff --git a/plugins/local/utils_trust_region/rotation_matrix.irp.f b/src/utils_trust_region/rotation_matrix.irp.f similarity index 100% rename from plugins/local/utils_trust_region/rotation_matrix.irp.f rename to src/utils_trust_region/rotation_matrix.irp.f diff --git a/plugins/local/utils_trust_region/rotation_matrix_iterative.irp.f b/src/utils_trust_region/rotation_matrix_iterative.irp.f similarity index 100% rename from plugins/local/utils_trust_region/rotation_matrix_iterative.irp.f rename to src/utils_trust_region/rotation_matrix_iterative.irp.f diff --git a/plugins/local/utils_trust_region/sub_to_full_rotation_matrix.irp.f b/src/utils_trust_region/sub_to_full_rotation_matrix.irp.f similarity index 100% rename from plugins/local/utils_trust_region/sub_to_full_rotation_matrix.irp.f rename to src/utils_trust_region/sub_to_full_rotation_matrix.irp.f diff --git a/plugins/local/utils_trust_region/trust_region_expected_e.irp.f b/src/utils_trust_region/trust_region_expected_e.irp.f similarity index 100% rename from plugins/local/utils_trust_region/trust_region_expected_e.irp.f rename to src/utils_trust_region/trust_region_expected_e.irp.f diff --git a/plugins/local/utils_trust_region/trust_region_optimal_lambda.irp.f b/src/utils_trust_region/trust_region_optimal_lambda.irp.f similarity index 100% rename from plugins/local/utils_trust_region/trust_region_optimal_lambda.irp.f rename to src/utils_trust_region/trust_region_optimal_lambda.irp.f diff --git a/plugins/local/utils_trust_region/trust_region_rho.irp.f b/src/utils_trust_region/trust_region_rho.irp.f similarity index 100% rename from plugins/local/utils_trust_region/trust_region_rho.irp.f rename to src/utils_trust_region/trust_region_rho.irp.f diff --git a/plugins/local/utils_trust_region/trust_region_step.irp.f b/src/utils_trust_region/trust_region_step.irp.f similarity index 100% rename from plugins/local/utils_trust_region/trust_region_step.irp.f rename to src/utils_trust_region/trust_region_step.irp.f diff --git a/plugins/local/utils_trust_region/vec_to_mat_index.irp.f b/src/utils_trust_region/vec_to_mat_index.irp.f similarity index 100% rename from plugins/local/utils_trust_region/vec_to_mat_index.irp.f rename to src/utils_trust_region/vec_to_mat_index.irp.f diff --git a/plugins/local/utils_trust_region/vec_to_mat_v2.irp.f b/src/utils_trust_region/vec_to_mat_v2.irp.f similarity index 100% rename from plugins/local/utils_trust_region/vec_to_mat_v2.irp.f rename to src/utils_trust_region/vec_to_mat_v2.irp.f From 62386b2dbdc1ab3b9e70ba6940e6d9c321e7dffa Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 10:42:19 +0100 Subject: [PATCH 25/28] Set qmckl as optional --- configure | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/configure b/configure index 7fd73839..e211cfd7 100755 --- a/configure +++ b/configure @@ -195,7 +195,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then fi if [[ ${PACKAGES} = all ]] ; then - PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio qmckl" + PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio" fi @@ -402,11 +402,11 @@ if [[ ${TREXIO} = $(not_found) ]] ; then fail fi -QMCKL=$(find_lib -lqmckl) -if [[ ${QMCKL} = $(not_found) ]] ; then - error "QMCkl (qmckl | qmckl-intel) is not installed." - fail -fi +#QMCKL=$(find_lib -lqmckl) +#if [[ ${QMCKL} = $(not_found) ]] ; then +# error "QMCkl (qmckl | qmckl-intel) is not installed." +# fail +#fi F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread) if [[ ${F77ZMQ} = $(not_found) ]] ; then From c41737b49409ee1d85e278bb15bfeace5adeb8e7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 11:12:10 +0100 Subject: [PATCH 26/28] Fixing compilation --- {src => plugins/local}/qmckl/LIB | 0 {src => plugins/local}/qmckl/NEED | 0 {src => plugins/local}/qmckl/README.md | 0 {src => plugins/local}/qmckl/qmckl.F90 | 0 4 files changed, 0 insertions(+), 0 deletions(-) rename {src => plugins/local}/qmckl/LIB (100%) rename {src => plugins/local}/qmckl/NEED (100%) rename {src => plugins/local}/qmckl/README.md (100%) rename {src => plugins/local}/qmckl/qmckl.F90 (100%) diff --git a/src/qmckl/LIB b/plugins/local/qmckl/LIB similarity index 100% rename from src/qmckl/LIB rename to plugins/local/qmckl/LIB diff --git a/src/qmckl/NEED b/plugins/local/qmckl/NEED similarity index 100% rename from src/qmckl/NEED rename to plugins/local/qmckl/NEED diff --git a/src/qmckl/README.md b/plugins/local/qmckl/README.md similarity index 100% rename from src/qmckl/README.md rename to plugins/local/qmckl/README.md diff --git a/src/qmckl/qmckl.F90 b/plugins/local/qmckl/qmckl.F90 similarity index 100% rename from src/qmckl/qmckl.F90 rename to plugins/local/qmckl/qmckl.F90 From c0e76b8f267c3185e20bd24dab9f118f18bc0553 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 11:28:18 +0100 Subject: [PATCH 27/28] More robust zcat --- bin/zcat | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/bin/zcat b/bin/zcat index 715d4842..7ccecf07 100755 --- a/bin/zcat +++ b/bin/zcat @@ -16,7 +16,8 @@ with gzip.open("$1", "rt") as f: EOF fi else - command=$(which -a zcat | grep -v 'qp2/bin/' | head -1) + SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )" + command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1) exec $command $@ fi From 7690a8d654403be06c84ebe89e7f09297243db74 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 11:50:41 +0100 Subject: [PATCH 28/28] Fix bug in casscf --- src/casscf_cipsi/casscf.irp.f | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/casscf_cipsi/casscf.irp.f b/src/casscf_cipsi/casscf.irp.f index ba4d8eea..addca236 100644 --- a/src/casscf_cipsi/casscf.irp.f +++ b/src/casscf_cipsi/casscf.irp.f @@ -58,8 +58,10 @@ subroutine run ! if(n_states == 1)then ! call ezfio_get_casscf_cipsi_energy_pt2(E_PT2) ! call ezfio_get_casscf_cipsi_energy(PT2) - call write_double(6,E_PT2(1:N_states),'E + PT2 energy = ') - call write_double(6,PT2(1:N_states),' PT2 = ') + do istate=1,N_states + call write_double(6,E_PT2(istate),'E + PT2 energy = ') + call write_double(6,PT2(istate),' PT2 = ') + enddo call write_double(6,pt2_max,' PT2_MAX = ') ! endif