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Update tblite version

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This commit is contained in:
Daniel Mejia-Rodriguez 2022-04-08 19:17:38 -04:00
parent 5254af2d79
commit cbe8156538
2 changed files with 14 additions and 5 deletions
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4
src/libext/tblite/build_tblite_cmake.sh
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@ -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

15
src/xtb/xtb_print_param.F
View file

@ -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,