Searched refs:iat_row (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
| H A D | bfgs_optimizer.F | 1002 iat_row = at_row(i)
1010 rho_ij(j, i) = EXP(alpha(jat_row, iat_row)*(r0(jat_row, iat_row)**2 - d_ij(j, i)**2))
1022 iat_row = (jglobal + 2)/3
1023 IF (iat_row .GT. natom) CYCLE
1024 IF (iat_row .NE. iat_col) THEN
1025 IF (d_ij(iat_row, iat_col) .LT. 6.0_dp) &
1032 IF (iat_col .NE. iat_row) THEN
1033 IF (d_ij(iat_row, iat_col) .LT. 6.0_dp) &
1036 … iind, jind, d_ij(iat_row, iat_col), rho_ij(iat_row, iat_col))
1040 IF (d_ij(iat_row, k) .LT. 6.0_dp) &
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
| H A D | bfgs_optimizer.F | 1002 iat_row = at_row(i)
1010 rho_ij(j, i) = EXP(alpha(jat_row, iat_row)*(r0(jat_row, iat_row)**2 - d_ij(j, i)**2))
1022 iat_row = (jglobal + 2)/3
1023 IF (iat_row .GT. natom) CYCLE
1024 IF (iat_row .NE. iat_col) THEN
1025 IF (d_ij(iat_row, iat_col) .LT. 6.0_dp) &
1032 IF (iat_col .NE. iat_row) THEN
1033 IF (d_ij(iat_row, iat_col) .LT. 6.0_dp) &
1036 … iind, jind, d_ij(iat_row, iat_col), rho_ij(iat_row, iat_col))
1040 IF (d_ij(iat_row, k) .LT. 6.0_dp) &
[all …]
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