Frank Uhlig fuulish
fuulish
/ qs_mom_methods.patch
Created
December 5, 2017 08:11
patch to ignore check for moving eletron to already occupied orbital with MOM in CP2K (for commit: 1a45a2b91906b661dd358495a61fe899814abce0)
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| --- qs_mom_methods.F 2017-11-27 22:08:09.279085183 +0100 | |
| +++ qs_mom_methods.F 2017-11-27 22:07:29.046000027 +0100 | |
| @@ -193,12 +193,14 @@ | |
| TRIM(str_iorb)//" is not occupied thus it cannot be deoccupied.") | |
| ENDIF | |
| - IF (occ_nums(occ_orb_set(iorb)) > 0.0_dp) THEN | |
| - CALL integer_to_string(occ_orb_set(iorb), str_iorb) | |
| +!FUX| | |
| + !IF (occ_nums(occ_orb_set(iorb)) > 0.0_dp) THEN |
fuulish
/ qs_scf.patch
Created
December 5, 2017 08:09
patch to allow running CP2K with 0 SCF iterations, but still doing some analysis and writing out wavefunction restart (for commit: 1a45a2b91906b661dd358495a61fe899814abce0)
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| --- qs_scf.F 2017-12-04 22:26:29.458437269 +0100 | |
| +++ qs_scf.F 2017-12-04 22:26:32.514518321 +0100 | |
| @@ -198,13 +198,16 @@ | |
| TYPE(qs_scf_env_type), POINTER :: scf_env | |
| TYPE(scf_control_type), POINTER :: scf_control | |
| TYPE(section_vals_type), POINTER :: dft_section, input, scf_section | |
| + TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos | |
| + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set | |
| + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set | |
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| #/bin/bash | |
| mkdir -p extra_libs && cd extra_libs | |
| git clone https://gitlab.com/libxc/libxc.git | |
| cd libxc | |
| git checkout release-4.0.2 | |
| #sed -i s/'include <xc.h>'/'include "xc.h"'/g src/references.c | |
| mkdir cmbuild |
fuulish
/ install.sh
Last active
May 24, 2018 11:15
quick install script for cp2k.sopt including libint, openblas, libxc
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| #!/bin/bash | |
| git clone https://github.com/cp2k/cp2k | |
| cd cp2k | |
| wget goo.gl/yFSoc4 -O libint.sh && chmod +x ./libint.sh | |
| ./libint.sh | |
| wget goo.gl/ViUsZt -O openblas.sh && chmod +x ./openblas.sh | |
| ./openblas.sh |
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| #/bin/bash | |
| XC_VER=2.2.2 | |
| XC_VER=3.0.0 | |
| XC_VER=4.0.3 | |
| XC_VER=4.1.1 | |
| #assumes we are in the cp2k head directory | |
| mkdir -p extra_libs && cd extra_libs |
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| LIBINT_DIR = LOCAL_LIBINT/build/libint-src | |
| LIBDER_DIR = LOCAL_LIBINT/build/libderiv-src | |
| OPENBLAS_DIR = LOCAL_OPENBLAS | |
| LIBXC_DIR = LOCAL_LIBXC | |
| CC = gcc | |
| CPP = | |
| FC = gfortran | |
| LD = gfortran | |
| AR = ar -r |
fuulish
/ install-openblas.sh
Last active
May 29, 2017 07:39
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| #!/bin/bash | |
| mkdir -p extra_libs && cd extra_libs | |
| wget http://github.com/xianyi/OpenBLAS/archive/v0.2.19.tar.gz | |
| tar xfv v0.2.19.tar.gz | |
| ln -s OpenBLAS-0.2.19 openblas | |
| cd openblas | |
| make USE_THREAD=0 INTERFACE64=0 BINARY=64 |
fuulish
/ install-libint.sh
Last active
May 24, 2018 07:58
just a simple bash script to facilitate libint install for students in conjunction with CP2K
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| #/bin/bash | |
| #assumes we are in the cp2k head directory | |
| mkdir -p extra_libs && cd extra_libs | |
| git clone https://github.com/evaleev/libint | |
| cd libint | |
| git checkout v1 |
fuulish
/ libintCP2K.sopt
Last active
May 27, 2017 12:19
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| LIBINT_DIR = LOCAL_LIBINT | |
| CC = gcc | |
| CPP = | |
| FC = gfortran | |
| LD = gfortran | |
| AR = ar -r | |
| DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT | |
| CPPFLAGS = | |
| FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\ |
fuulish
/ myCP2K.sopt
Created
May 26, 2017 08:32
simple arch-file for SMP machines without MPI, using gfortran and basic LAPACK and BLAS
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| CC = gcc | |
| CPP = | |
| FC = gfortran | |
| LD = gfortran | |
| AR = ar -r | |
| DFLAGS = -D__GFORTRAN -D__FFTSG | |
| CPPFLAGS = | |
| FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\ | |
| -ftree-vectorize -funroll-loops\ | |
| -mtune=native -fopenmp |
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