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Searched refs:rpgfa1 (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpao_linpot_rotinv.F132 … REAL(dp), DIMENSION(:), POINTER :: rpgfa1, rpgfa2, rpgfb, zeta1, zeta2, zetb local
181 rpgfa1 => basis_set%pgf_radius(:, iset)
193 rpgfa_max = MAX(MAXVAL(rpgfa1), MAXVAL(rpgfa2))
224 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
345 … REAL(dp), DIMENSION(:), POINTER :: rpgfa1, rpgfa2, rpgfb, zeta1, zeta2, zetb local
419 rpgfa1 => basis_set%pgf_radius(:, iset)
431 rpgfa_max = MAX(MAXVAL(rpgfa1), MAXVAL(rpgfa2))
469 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
H A Dpao_potentials.F115 … REAL(dp), DIMENSION(:), POINTER :: rpgfa1, rpgfa2, rpgfb, zeta1, zeta2, zetb local
177 rpgfa1 => basis_set%pgf_radius(:, iset)
192 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
201 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
H A Ddebug_os_integrals.F408 REAL(KIND=dp), DIMENSION(1) :: rpgfa1, rpgfa2, rpgfb1, rpgfb2, & local
443 rpgfa1 = 20._dp
447 …CALL overlap_aabb(la_max_set1=la_max1, la_min_set1=la_min1, npgfa1=1, rpgfa1=rpgfa1, zeta1=xa_work…
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpao_linpot_rotinv.F132 … REAL(dp), DIMENSION(:), POINTER :: rpgfa1, rpgfa2, rpgfb, zeta1, zeta2, zetb local
181 rpgfa1 => basis_set%pgf_radius(:, iset)
193 rpgfa_max = MAX(MAXVAL(rpgfa1), MAXVAL(rpgfa2))
224 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
345 … REAL(dp), DIMENSION(:), POINTER :: rpgfa1, rpgfa2, rpgfb, zeta1, zeta2, zetb local
419 rpgfa1 => basis_set%pgf_radius(:, iset)
431 rpgfa_max = MAX(MAXVAL(rpgfa1), MAXVAL(rpgfa2))
469 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
H A Dpao_potentials.F115 … REAL(dp), DIMENSION(:), POINTER :: rpgfa1, rpgfa2, rpgfb, zeta1, zeta2, zetb local
177 rpgfa1 => basis_set%pgf_radius(:, iset)
192 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
201 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
H A Ddebug_os_integrals.F408 REAL(KIND=dp), DIMENSION(1) :: rpgfa1, rpgfa2, rpgfb1, rpgfb2, & local
443 rpgfa1 = 20._dp
447 …CALL overlap_aabb(la_max_set1=la_max1, la_min_set1=la_min1, npgfa1=1, rpgfa1=rpgfa1, zeta1=xa_work…
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dai_overlap_aabb.F78 SUBROUTINE overlap_aabb(la_max_set1, la_min_set1, npgfa1, rpgfa1, zeta1, & argument
85 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa1, zeta1 local
156 IF ((rpgfa1(ipgf) + rpgfb1(kpgf) < dab) .OR. &
158 (rpgfa1(ipgf) + rpgfb2(lpgf) < dab) .OR. &
H A Dai_overlap.F965 SUBROUTINE overlap_aab(la1_max, la1_min, npgfa1, rpgfa1, zeta1, & argument
970 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa1, zeta1 local
1049 rpgfa = MIN(rpgfa1(i1pgf), rpgfa2(i2pgf))
1370 SUBROUTINE overlap_aaab(la1_max, la1_min, npgfa1, rpgfa1, zeta1, & argument
1376 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa1, zeta1 local
1448 rpgfa = MIN(rpgfa1(i1pgf), rpgfa2(i2pgf), rpgfa3(i3pgf))
1576 SUBROUTINE overlap_aabb(la1_max, la1_min, npgfa1, rpgfa1, zeta1, & argument
1582 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa1, zeta1 local
1653 rpgfa = MIN(rpgfa1(i1pgf), rpgfa2(i2pgf))
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dai_overlap_aabb.F78 SUBROUTINE overlap_aabb(la_max_set1, la_min_set1, npgfa1, rpgfa1, zeta1, & argument
85 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa1, zeta1 local
156 IF ((rpgfa1(ipgf) + rpgfb1(kpgf) < dab) .OR. &
158 (rpgfa1(ipgf) + rpgfb2(lpgf) < dab) .OR. &
H A Dai_overlap.F965 SUBROUTINE overlap_aab(la1_max, la1_min, npgfa1, rpgfa1, zeta1, & argument
970 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa1, zeta1 local
1049 rpgfa = MIN(rpgfa1(i1pgf), rpgfa2(i2pgf))
1370 SUBROUTINE overlap_aaab(la1_max, la1_min, npgfa1, rpgfa1, zeta1, & argument
1376 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa1, zeta1 local
1448 rpgfa = MIN(rpgfa1(i1pgf), rpgfa2(i2pgf), rpgfa3(i3pgf))
1576 SUBROUTINE overlap_aabb(la1_max, la1_min, npgfa1, rpgfa1, zeta1, & argument
1582 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa1, zeta1 local
1653 rpgfa = MIN(rpgfa1(i1pgf), rpgfa2(i2pgf))