diff --git a/src/libext/tblite/build_tblite_cmake.sh b/src/libext/tblite/build_tblite_cmake.sh index a3ff449012..732efdc34b 100755 --- a/src/libext/tblite/build_tblite_cmake.sh +++ b/src/libext/tblite/build_tblite_cmake.sh @@ -7,7 +7,7 @@ check_tgz() { echo $myexit } -VERSION=0.2.4-ilp64-alpha +VERSION=0.2.5-ilp64-alpha TGZ=tblite-${VERSION}.tar.gz if [ ! -z "${USE_INTERNALBLAS}" ]; then echo USE_TBLITE not compatible with USE_INTERNALBLAS @@ -108,7 +108,7 @@ fi cd tblite rm -rf _build -FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." +FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." -DWITH_TESTS=OFF -DWITH_API=OFF $CMAKE --build _build --parallel 4 status=$? if [ $status -ne 0 ]; then diff --git a/src/xtb/xtb_print_param.F b/src/xtb/xtb_print_param.F index 5b17cba2d3..53b1bd59e8 100644 --- a/src/xtb/xtb_print_param.F +++ b/src/xtb/xtb_print_param.F @@ -2,6 +2,7 @@ use tblite_xtb_calculator, only: xtb_calculator use tblite_scf_info, only : scf_info,atom_resolved,shell_resolved use tblite_param, only : param_record + use tblite_coulomb_charge, only : coulomb_kernel implicit none @@ -14,7 +15,7 @@ type(param_record) :: param type(scf_info),allocatable :: info - character(len=255) temp + character(len=255) temp, kernel integer i @@ -28,6 +29,13 @@ temp = 'shell-resolved' end select + select case(param%charge%kernel) + case(coulomb_kernel%effective) + kernel = 'Klopman-Ohno' + case(coulomb_kernel%dftb_gamma) + kernel = 'DFTB gamma' + end select + 5000 format(/,10X,'No. of atomic orbitals: ',I10, $ /,10X,'No. of shells : ',I10, @@ -37,7 +45,8 @@ $ /,10X,' E. convergence : ',F10.6, $ /,10X,' W.F. convergence : ',F10.6, $ /,10X,'Broyden damping : ',F10.6, - $ /,10X,'Couomb 3rd order : ',A, + $ /,10X,'Coulomb kernel : ',A, + $ /,10X,'Coulomb 3rd order : ',A, $ /,10X,'H0-scaling : ',3(F10.6), $ /,10X,'s8 : ',F10.6, $ /,10X,'a1 : ',F10.6, @@ -54,7 +63,7 @@ write(luout,5000) calc%bas%nao,calc%bas%nsh,kt/kb_au,acc, $ calc%bas%intcut, 1d-6*acc, 2d-5*acc,calc%mixer_damping, - $ temp(1:len(trim(temp))), + $ kernel(1:len_trim(kernel)),temp(1:len_trim(temp)), $ (param%hamiltonian%ksh(i,i),i=0,param%hamiltonian%lmax), $ param%dispersion%s8,param%dispersion%a1,param%dispersion%a2, $ param%dispersion%s9,param%repulsion%kexp,