/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pao_linpot_rotinv.F | 132 … 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, &
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H A D | pao_potentials.F | 115 … 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, &
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H A D | debug_os_integrals.F | 408 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…
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | pao_linpot_rotinv.F | 132 … 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, &
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H A D | pao_potentials.F | 115 … 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, &
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H A D | debug_os_integrals.F | 408 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…
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_overlap_aabb.F | 78 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. &
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H A D | ai_overlap.F | 965 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))
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_overlap_aabb.F | 78 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. &
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H A D | ai_overlap.F | 965 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))
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