/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/ |
H A D | NLCC_POTENTIALS.yaml | 11 cexp_ppl: 40 cexp_ppl: 64 cexp_ppl: 91 cexp_ppl: 119 cexp_ppl: 142 cexp_ppl: 158 cexp_ppl: 185 cexp_ppl: 212 cexp_ppl: 241 cexp_ppl: [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_overlap_ppl.F | 100 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: cexp_ppl local 199 nexp_ppl, alpha_ppl, nct_ppl, cexp_ppl, rpgfc, & argument 206 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: cexp_ppl local 320 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: cexp_ppl local 334 cn = cexp_ppl(ni, iexp) 378 SUBROUTINE ppl_aux(auxint, mmax, t, rho, nexp_ppl, cexp_ppl, zetc) argument 383 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: cexp_ppl local 399 polder(0) = polder(0) + cexp_ppl(1) 404 a2 = 0.5_dp/q2*cexp_ppl(2) 413 a3 = 0.25_dp/q4*cexp_ppl(3) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_overlap_ppl.F | 100 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: cexp_ppl local 199 nexp_ppl, alpha_ppl, nct_ppl, cexp_ppl, rpgfc, & argument 206 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: cexp_ppl local 320 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: cexp_ppl local 334 cn = cexp_ppl(ni, iexp) 378 SUBROUTINE ppl_aux(auxint, mmax, t, rho, nexp_ppl, cexp_ppl, zetc) argument 383 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: cexp_ppl local 399 polder(0) = polder(0) + cexp_ppl(1) 404 a2 = 0.5_dp/q2*cexp_ppl(2) 413 a3 = 0.25_dp/q4*cexp_ppl(3) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_linres_epr_nablavks.F | 497 NULLIFY (cexp_ppl) 503 cexp_ppl=cexp_ppl) 551 +cexp_ppl(1) & 558 +cexp_ppl(1) & 560 + cexp_ppl(2)/(2.0_dp*alpha)* & 568 +cexp_ppl(1) & 570 + cexp_ppl(2)/(2.0_dp*alpha)* & 573 + cexp_ppl(3)/(2.0_dp*alpha)**2* & 582 +cexp_ppl(1) & 584 + cexp_ppl(2)/(2.0_dp*alpha)* & [all …]
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H A D | qs_integrate_potential_single.F | 155 … CALL get_potential(potential=gth_potential, alpha_ppl=alpha, nexp_ppl=lppl, cexp_ppl=cexp_ppl) 171 pab(1, 1) = cexp_ppl(1) 174 pab(n, 1) = cexp_ppl(2) 176 pab(n, 1) = cexp_ppl(2) 178 pab(n, 1) = cexp_ppl(2) 181 pab(n, 1) = cexp_ppl(3) 183 pab(n, 1) = cexp_ppl(3) 185 pab(n, 1) = cexp_ppl(3) 194 pab(n, 1) = cexp_ppl(4) 196 pab(n, 1) = cexp_ppl(4) [all …]
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H A D | core_ppl.F | 133 … REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, & local 348 alpha_ppl=alpha, cexp_ppl=cexp_ppl, & 352 nct_ppl(1) = SIZE(cexp_ppl) 353 cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1)) 598 … REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, & local 692 alpha_ppl=alpha, cexp_ppl=cexp_ppl, & 696 nct_ppl(1) = SIZE(cexp_ppl) 697 cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
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H A D | qs_collocate_density.F | 384 … CALL get_potential(potential=gth_potential, alpha_ppl=alpha, nexp_ppl=lppl, cexp_ppl=cexp_ppl) 403 pab(1, 1) = cexp_ppl(1) 406 pab(n, 1) = cexp_ppl(2) 408 pab(n, 1) = cexp_ppl(2) 410 pab(n, 1) = cexp_ppl(2) 413 pab(n, 1) = cexp_ppl(3) 415 pab(n, 1) = cexp_ppl(3) 417 pab(n, 1) = cexp_ppl(3) 426 pab(n, 1) = cexp_ppl(4) 428 pab(n, 1) = cexp_ppl(4) [all …]
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H A D | qs_interactions.F | 91 cexp_ppl local 108 NULLIFY (alpha_ppnl, cexp_ppl, cprj_ppnl, zet) 165 cexp_ppl=cexp_ppl, & 187 cexp_ppl(iexp_ppl), &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_linres_epr_nablavks.F | 489 NULLIFY (cexp_ppl) 495 cexp_ppl=cexp_ppl) 543 +cexp_ppl(1) & 550 +cexp_ppl(1) & 552 + cexp_ppl(2)/(2.0_dp*alpha)* & 560 +cexp_ppl(1) & 562 + cexp_ppl(2)/(2.0_dp*alpha)* & 565 + cexp_ppl(3)/(2.0_dp*alpha)**2* & 574 +cexp_ppl(1) & 576 + cexp_ppl(2)/(2.0_dp*alpha)* & [all …]
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H A D | qs_integrate_potential_single.F | 154 … CALL get_potential(potential=gth_potential, alpha_ppl=alpha, nexp_ppl=lppl, cexp_ppl=cexp_ppl) 170 pab(1, 1) = cexp_ppl(1) 173 pab(n, 1) = cexp_ppl(2) 175 pab(n, 1) = cexp_ppl(2) 177 pab(n, 1) = cexp_ppl(2) 180 pab(n, 1) = cexp_ppl(3) 182 pab(n, 1) = cexp_ppl(3) 184 pab(n, 1) = cexp_ppl(3) 193 pab(n, 1) = cexp_ppl(4) 195 pab(n, 1) = cexp_ppl(4) [all …]
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H A D | core_ppl.F | 123 … REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, & local 329 alpha_ppl=alpha, cexp_ppl=cexp_ppl, & 333 nct_ppl(1) = SIZE(cexp_ppl) 334 cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1)) 556 … REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, & local 643 alpha_ppl=alpha, cexp_ppl=cexp_ppl, & 647 nct_ppl(1) = SIZE(cexp_ppl) 648 cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/data/ |
H A D | HF_POTENTIALS | 7 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 22 # cexp_ppl : Coefficients of the local pseudopotential functions
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H A D | NLCC_POTENTIALS | 20 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 37 # cexp_ppl : Coefficients of the local pseudopotential functions
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/dports/science/cp2k-data/cp2k-7.1.0/data/ |
H A D | HF_POTENTIALS | 7 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 22 # cexp_ppl : Coefficients of the local pseudopotential functions
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H A D | NLCC_POTENTIALS | 20 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 37 # cexp_ppl : Coefficients of the local pseudopotential functions
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/pseudo/ |
H A D | HF_POTENTIALS | 7 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 22 # cexp_ppl : Coefficients of the local pseudopotential functions
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H A D | gth-hf.dat | 7 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 22 # cexp_ppl : Coefficients of the local pseudopotential functions
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H A D | gth-olyp.dat | 29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 44 # cexp_ppl : Coefficients of the local pseudopotential functions
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H A D | gth-pbesol.dat | 29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 44 # cexp_ppl : Coefficients of the local pseudopotential functions
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H A D | gth-hcth407.dat | 29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 44 # cexp_ppl : Coefficients of the local pseudopotential functions
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H A D | gth-hcth120.dat | 29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 44 # cexp_ppl : Coefficients of the local pseudopotential functions
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H A D | gth-bp.dat | 29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 44 # cexp_ppl : Coefficients of the local pseudopotential functions
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H A D | gth-blyp.dat | 29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) 44 # cexp_ppl : Coefficients of the local pseudopotential functions
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | external_potential_types.F | 135 REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_ppnl, cexp_ppl component 399 NULLIFY (potential%cexp_ppl) 572 IF (ASSOCIATED(potential%cexp_ppl)) THEN 573 DEALLOCATE (potential%cexp_ppl) 918 IF (PRESENT(cexp_ppl)) cexp_ppl => potential%cexp_ppl 1978 CALL reallocate(potential%cexp_ppl, 1, n) 1990 potential%cexp_ppl(i) = rc2**(i - 1)*ci 2677 IF (PRESENT(cexp_ppl)) potential%cexp_ppl => cexp_ppl 3098 IF (ASSOCIATED(pot_in%cexp_ppl)) THEN 3099 ALLOCATE (pot_out%cexp_ppl(LBOUND(pot_in%cexp_ppl, 1):UBOUND(pot_in%cexp_ppl, 1))) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | external_potential_types.F | 135 REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_ppnl, cexp_ppl component 392 NULLIFY (potential%cexp_ppl) 565 IF (ASSOCIATED(potential%cexp_ppl)) THEN 566 DEALLOCATE (potential%cexp_ppl) 863 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_ppnl, cexp_ppl local 911 IF (PRESENT(cexp_ppl)) cexp_ppl => potential%cexp_ppl 1970 CALL reallocate(potential%cexp_ppl, 1, n) 1982 potential%cexp_ppl(i) = rc2**(i - 1)*ci 2639 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_ppnl, cexp_ppl local 2669 IF (PRESENT(cexp_ppl)) potential%cexp_ppl => cexp_ppl [all …]
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