Searched refs:fac_ij (Results 1 – 6 of 6) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | ewalds_multipole_sr.fypp | 98 tij = f(0)*fac_ij
104 tij_a = - rab*f(1)*fac_ij
113 tmp = rab(a)*rab(b)*fac_ij
127 tmp = rab(a)*rab(b)*rab(c)*fac_ij
129 tmp = 3.0_dp*f(2)*fac_ij
146 tmp1 = 15.0_dp*f(3)*fac_ij
147 tmp2 = 3.0_dp*f(2)*fac_ij
178 tmp1 = 105.0_dp*f(4)*fac_ij
322 damptij_a = -rab*dampfunci*fac_ij*irab2*ir
323 damptji_a = -rab*dampfuncj*fac_ij*irab2*ir
[all …]
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| H A D | ewalds_multipole.F | 460 fac_ij = neighbor_kind_pair%ei_scale(ipair)
461 IF (fac_ij <= 0) CYCLE
463 fac_ij = 1.0_dp
469 IF (atom_a == atom_b) fac_ij = 0.5_dp
593 IF (fac_ij >= 0) CYCLE
1609 fac_ij = 1.0_dp
1612 IF (atom_a == atom_b) fac_ij = 0.5_dp
1627 energy = energy + q/r*fac_ij
1644 fac_ij = 1.0_dp
1645 IF (atom_a == atom_b) fac_ij = 0.5_dp
[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
1129 fac_ij = 1.0_dp
1130 IF (atom_a == atom_b) fac_ij = 0.5_dp
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | ewalds_multipole_sr.fypp | 98 tij = f(0)*fac_ij
104 tij_a = - rab*f(1)*fac_ij
113 tmp = rab(a)*rab(b)*fac_ij
127 tmp = rab(a)*rab(b)*rab(c)*fac_ij
129 tmp = 3.0_dp*f(2)*fac_ij
146 tmp1 = 15.0_dp*f(3)*fac_ij
147 tmp2 = 3.0_dp*f(2)*fac_ij
178 tmp1 = 105.0_dp*f(4)*fac_ij
322 damptij_a = -rab*dampfunci*fac_ij*irab2*ir
323 damptji_a = -rab*dampfuncj*fac_ij*irab2*ir
[all …]
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| H A D | ewalds_multipole.F | 463 fac_ij = neighbor_kind_pair%ei_scale(ipair)
464 IF (fac_ij <= 0) CYCLE
466 fac_ij = 1.0_dp
472 IF (atom_a == atom_b) fac_ij = 0.5_dp
596 IF (fac_ij >= 0) CYCLE
1613 fac_ij = 1.0_dp
1616 IF (atom_a == atom_b) fac_ij = 0.5_dp
1631 energy = energy+q/r*fac_ij
1648 fac_ij = 1.0_dp
1649 IF (atom_a == atom_b) fac_ij = 0.5_dp
[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
1129 fac_ij = 1.0_dp
1130 IF (atom_a == atom_b) fac_ij = 0.5_dp
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