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Searched refs:spxr (Results 1 – 25 of 25) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_dftb_types.F58 REAL(KIND=dp), DIMENSION(:, :), POINTER :: spxr ! spline points component
92 NULLIFY (pairpot(i, j)%spxr, pairpot(i, j)%scoeff, &
119 ALLOCATE (pairpot%spxr(spdim, 2))
148 IF (ASSOCIATED(pairpot(i, j)%spxr)) THEN
149 DEALLOCATE (pairpot(i, j)%spxr)
H A Dqs_dftb_parameters.F105 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: fmat, scoeff, smat, spxr local
347 ALLOCATE (spxr(spdim, 2))
368 ALLOCATE (spxr(spdim, 2))
372 CALL mp_bcast(spxr, para_env%source, para_env%group)
412 dftb_potential(ikind, jkind)%spxr = spxr
420 DEALLOCATE (spxr)
508 ALLOCATE (spxr(spdim, 2))
529 ALLOCATE (spxr(spdim, 2))
533 CALL mp_bcast(spxr, para_env%source, para_env%group)
573 dftb_potential(ikind, jkind)%spxr = spxr
[all …]
H A Dqs_dftb_utils.F923 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd) argument
931 REAL(dp), POINTER :: spxr(:, :), scoeff(:, :) local
969 IF (r < spxr(1, 1)) THEN
978 IF (r < spxr(isp, 1)) CYCLE ispg ! distance is smaller than this spline range
979 IF (r >= spxr(isp, 2)) CYCLE ispg ! distance is larger than this spline range
981 rz = r - spxr(isp, 1)
H A Dqs_dftb_matrices.F120 smatij, smatji, spxr, wblock local
268 spxr => dftb_param_ij%spxr
405 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, calculate_forces)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_dftb_types.F58 REAL(KIND=dp), DIMENSION(:, :), POINTER :: spxr ! spline points component
92 NULLIFY (pairpot(i, j)%spxr, pairpot(i, j)%scoeff, &
119 ALLOCATE (pairpot%spxr(spdim, 2))
148 IF (ASSOCIATED(pairpot(i, j)%spxr)) THEN
149 DEALLOCATE (pairpot(i, j)%spxr)
H A Dqs_dftb_parameters.F105 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: fmat, scoeff, smat, spxr local
347 ALLOCATE (spxr(spdim, 2))
368 ALLOCATE (spxr(spdim, 2))
372 CALL mp_bcast(spxr, para_env%source, para_env%group)
412 dftb_potential(ikind, jkind)%spxr = spxr
420 DEALLOCATE (spxr)
508 ALLOCATE (spxr(spdim, 2))
529 ALLOCATE (spxr(spdim, 2))
533 CALL mp_bcast(spxr, para_env%source, para_env%group)
573 dftb_potential(ikind, jkind)%spxr = spxr
[all …]
H A Dqs_dftb_utils.F923 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd) argument
931 REAL(dp), POINTER :: spxr(:, :), scoeff(:, :) local
969 IF (r < spxr(1, 1)) THEN
978 IF (r < spxr(isp, 1)) CYCLE ispg ! distance is smaller than this spline range
979 IF (r >= spxr(isp, 2)) CYCLE ispg ! distance is larger than this spline range
981 rz = r - spxr(isp, 1)
H A Dqs_dftb_matrices.F120 smatij, smatji, spxr, wblock local
268 spxr => dftb_param_ij%spxr
405 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, calculate_forces)
/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/lang/gcc9-devel/gcc-9-20211007/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/lang/gcc9-aux/gcc-9.1.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/devel/avr-gcc/gcc-10.2.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/devel/riscv64-gcc/gcc-8.3.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/lang/gcc10-devel/gcc-10-20211008/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/lang/gcc9/gcc-9.4.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/misc/cxx_atomics_pic/gcc-11.2.0/gcc/testsuite/gfortran.dg/
H A Dpr77719.f9012 IF (r < spxr(1,1)) THEN
/dports/biology/p5-BioPerl/BioPerl-1.7.7/t/Annotation/
H A DAnnotation.t294 like($ann_struct2->value, qr/\(Name "CALM1"\)/,'spxr');