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Searched refs:poly_d3 (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/
H A Dd3_poly.F1875 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dd3_poly.F1875 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 …]
H A Dqs_integrate_potential_low.F723 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)
H A Dqs_collocate_density.F3568 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, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/grid/
H A Dgrid_collocate.F875 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, &
H A Dgrid_integrate.F678 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)