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Searched refs:cexp_ppl (Results 1 – 25 of 39) sorted by relevance

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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/
H A DNLCC_POTENTIALS.yaml11 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:
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dai_overlap_ppl.F100 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dai_overlap_ppl.F100 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_linres_epr_nablavks.F497 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 …]
H A Dqs_integrate_potential_single.F155 … 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 …]
H A Dcore_ppl.F133 … 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))
H A Dqs_collocate_density.F384 … 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 …]
H A Dqs_interactions.F91 cexp_ppl local
108 NULLIFY (alpha_ppnl, cexp_ppl, cprj_ppnl, zet)
165 cexp_ppl=cexp_ppl, &
187 cexp_ppl(iexp_ppl), &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_epr_nablavks.F489 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 …]
H A Dqs_integrate_potential_single.F154 … 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 …]
H A Dcore_ppl.F123 … 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))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/data/
H A DHF_POTENTIALS7 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
22 # cexp_ppl : Coefficients of the local pseudopotential functions
H A DNLCC_POTENTIALS20 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
37 # cexp_ppl : Coefficients of the local pseudopotential functions
/dports/science/cp2k-data/cp2k-7.1.0/data/
H A DHF_POTENTIALS7 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
22 # cexp_ppl : Coefficients of the local pseudopotential functions
H A DNLCC_POTENTIALS20 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
37 # cexp_ppl : Coefficients of the local pseudopotential functions
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/pseudo/
H A DHF_POTENTIALS7 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
22 # cexp_ppl : Coefficients of the local pseudopotential functions
H A Dgth-hf.dat7 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
22 # cexp_ppl : Coefficients of the local pseudopotential functions
H A Dgth-olyp.dat29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
44 # cexp_ppl : Coefficients of the local pseudopotential functions
H A Dgth-pbesol.dat29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
44 # cexp_ppl : Coefficients of the local pseudopotential functions
H A Dgth-hcth407.dat29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
44 # cexp_ppl : Coefficients of the local pseudopotential functions
H A Dgth-hcth120.dat29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
44 # cexp_ppl : Coefficients of the local pseudopotential functions
H A Dgth-bp.dat29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
44 # cexp_ppl : Coefficients of the local pseudopotential functions
H A Dgth-blyp.dat29 # r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
44 # cexp_ppl : Coefficients of the local pseudopotential functions
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F135 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F135 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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