Searched refs:irab2 (Results 1 – 6 of 6) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | ewalds_multipole_sr.fypp | 19 irab2 = 1.0_dp/rab2
35 f(i) = irab2*(f(i-1)+ tmp*((2.0_dp*alpha**2)**i)/(fac*alpha))
66 f(i) = irab2*(f(i-1) - tmp*((2.0_dp*alpha**2)**i)/(fac*alpha))
73 f(i) = irab2*f(i-1)
89 f(i) = irab2*(f(i-1) - tmp*((2.0_dp*beta**2)**i)/(fac*beta))
322 damptij_a = -rab*dampfunci*fac_ij*irab2*ir
323 damptji_a = -rab*dampfuncj*fac_ij*irab2*ir
327 … damptij_ab(a,b) = tmp*(-dampfuncdiffi*irab2*irab2+3.0_dp*dampfunci*irab2*irab2*ir)
328 … damptji_ab(a,b) = tmp*(-dampfuncdiffj*irab2*irab2+3.0_dp*dampfuncj*irab2*irab2*ir)
329 IF (a==b) damptij_ab(a,b) = damptij_ab(a,b) - dampfunci*fac_ij*irab2*ir
[all …]
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| H A D | se_fock_matrix_integrals.F | 1095 REAL(KIND=dp) :: ch_i, ch_j, ef0_i, ef0_j, eloc, energy, fac, fac_ij, ir, irab2, r, tij, & local
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| H A D | ewalds_multipole.F | 380 … dampsumfj, ef0_i, ef0_j, eloc, fac, fac_ij, factorial, ir, irab2, ptens11, ptens12, & local
555 REAL(KIND=dp) :: alpha, ch_i, ch_j, ef0_i, ef0_j, eloc, fac, fac_ij, ir, irab2, ptens11, & local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | ewalds_multipole_sr.fypp | 19 irab2 = 1.0_dp/rab2
35 f(i) = irab2*(f(i-1)+ tmp*((2.0_dp*alpha**2)**i)/(fac*alpha))
66 f(i) = irab2*(f(i-1) - tmp*((2.0_dp*alpha**2)**i)/(fac*alpha))
73 f(i) = irab2*f(i-1)
89 f(i) = irab2*(f(i-1) - tmp*((2.0_dp*beta**2)**i)/(fac*beta))
322 damptij_a = -rab*dampfunci*fac_ij*irab2*ir
323 damptji_a = -rab*dampfuncj*fac_ij*irab2*ir
327 … damptij_ab(a,b) = tmp*(-dampfuncdiffi*irab2*irab2+3.0_dp*dampfunci*irab2*irab2*ir)
328 … damptji_ab(a,b) = tmp*(-dampfuncdiffj*irab2*irab2+3.0_dp*dampfuncj*irab2*irab2*ir)
329 IF (a==b) damptij_ab(a,b) = damptij_ab(a,b) - dampfunci*fac_ij*irab2*ir
[all …]
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| H A D | se_fock_matrix_integrals.F | 1095 REAL(KIND=dp) :: ch_i, ch_j, ef0_i, ef0_j, eloc, energy, fac, fac_ij, ir, irab2, r, tij, & local
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| H A D | ewalds_multipole.F | 383 dampsumfj, ef0_i, ef0_j, eloc, fac, fac_ij, factorial, ir, irab2, ptens11, ptens12, & local
558 REAL(KIND=dp) :: alpha, ch_i, ch_j, ef0_i, ef0_j, eloc, fac, fac_ij, ir, irab2, ptens11, & local
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