/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/ |
H A D | d3_poly.F | 1875 SUBROUTINE poly_cp2k2d3(poly_cp2k, grad, poly_d3) argument 1878 REAL(dp), DIMENSION(:), INTENT(out) :: poly_d3 local 1888 CPASSERT(SIZE(poly_d3) >= size_p) 1906 poly_d3(shifti) = poly_cp2k(cp_ii) 1915 IF (SIZE(poly_d3) >= size_p) THEN 1916 poly_d3(size_p + 1:) = 0.0_dp 1926 SUBROUTINE poly_d32cp2k(poly_cp2k, grad, poly_d3) argument 1929 REAL(dp), DIMENSION(:), INTENT(in) :: poly_d3 local 1939 CPASSERT(SIZE(poly_d3) >= size_p) 1957 poly_cp2k(cp_ii) = poly_d3(shifti) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | d3_poly.F | 1875 SUBROUTINE poly_cp2k2d3(poly_cp2k, grad, poly_d3) argument 1878 REAL(dp), DIMENSION(:), INTENT(out) :: poly_d3 local 1888 CPASSERT(SIZE(poly_d3) >= size_p) 1906 poly_d3(shifti) = poly_cp2k(cp_ii) 1915 IF (SIZE(poly_d3) >= size_p) THEN 1916 poly_d3(size_p + 1:) = 0.0_dp 1926 SUBROUTINE poly_d32cp2k(poly_cp2k, grad, poly_d3) argument 1929 REAL(dp), DIMENSION(:), INTENT(in) :: poly_d3 local 1939 CPASSERT(SIZE(poly_d3) >= size_p) 1957 poly_cp2k(cp_ii) = poly_d3(shifti) [all …]
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H A D | qs_integrate_potential_low.F | 723 la_max_local+lb_max_local+3)/6) :: poly_d3 local 740 … grid=grid, poly=poly_d3, alphai=zetp, posi=rp, max_r2=radius*radius, & 745 CALL poly_d32cp2k(coef_xyz, lp, poly_d3) 762 la_max_local+lb_max_local+3)/6) :: poly_d3 local 780 grid=grid, poly=poly_d3, alphai=zetp, posi=rShifted, & 786 CALL poly_d32cp2k(coef_xyz, lp, poly_d3)
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H A D | qs_collocate_density.F | 3568 REAL(dp), DIMENSION((lp+1)*(lp+2)*(lp+3)/6) :: poly_d3 local 3571 CALL poly_cp2k2d3(coef_xyz, lp, poly_d3) 3586 grid=grid, poly=poly_d3, alphai=zetp, posi=rp, max_r2=radius*radius, & 3591 grid=grid, poly=poly_d3, alphai=zetp, posi=rp, max_r2=radius*radius, & 3604 REAL(dp), DIMENSION((lp+1)*(lp+2)*(lp+3)/6) :: poly_d3 local 3608 CALL poly_cp2k2d3(coef_xyz, lp, poly_d3) 3623 … grid=grid, poly=poly_d3, alphai=zetp, posi=rShifted, max_r2=radius*radius, & 3628 … grid=grid, poly=poly_d3, alphai=zetp, posi=rShifted, max_r2=radius*radius, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/grid/ |
H A D | grid_collocate.F | 875 REAL(dp), DIMENSION((lp+1)*(lp+2)*(lp+3)/6) :: poly_d3 local 878 CALL poly_cp2k2d3(coef_xyz, lp, poly_d3) 892 grid=grid, poly=poly_d3, alphai=zetp, posi=rp, max_r2=radius*radius, & 904 REAL(dp), DIMENSION((lp+1)*(lp+2)*(lp+3)/6) :: poly_d3 local 908 CALL poly_cp2k2d3(coef_xyz, lp, poly_d3) 922 … grid=grid, poly=poly_d3, alphai=zetp, posi=rShifted, max_r2=radius*radius, &
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H A D | grid_integrate.F | 678 la_max_local+lb_max_local+3)/6) :: poly_d3 local 695 … grid=grid, poly=poly_d3, alphai=zetp, posi=rp, max_r2=radius*radius, & 700 CALL poly_d32cp2k(coef_xyz, lp, poly_d3) 717 la_max_local+lb_max_local+3)/6) :: poly_d3 local 735 grid=grid, poly=poly_d3, alphai=zetp, posi=rShifted, & 741 CALL poly_d32cp2k(coef_xyz, lp, poly_d3)
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