| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | commutator_rpnl.F | 98 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint, acint, bchint, bcint local
247 clist%achint(nsgfa, nppnl, maxder))
249 clist%achint = 0._dp
288 clist%maxach = MAXVAL(ABS(clist%achint(:, :, 1)))
350 achint => alist_ac%clist(kac)%achint
351 bchint => alist_bc%clist(kbc)%achint
358 CALL dgemm("N", "T", na, nb, np, 1._dp, achint(1, 1, 1), na, &
360 CALL dgemm("N", "T", na, nb, np, 1._dp, achint(1, 1, 1), na, &
449 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint, acint, bchint, bcint local
639 achint => alist_ac%clist(kac)%achint
[all …]
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| H A D | core_ppnl.F | 127 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint, acint, bchint, bcint, c_nl local
337 clist%achint(nsgfa, nppnl, maxder))
339 clist%achint = 0._dp
388 clist%achint(sgfa:sgfa + na - 1, 1:nb, i) = &
413 clist%achint(sgfa:ncoc, j, i) = clist%acint(sgfa:ncoc, j, i)*hprj(j)
419 clist%maxach = MAXVAL(ABS(clist%achint(:, :, 1)))
516 achint => alist_ac%clist(kac)%achint
517 bchint => alist_bc%clist(kbc)%achint
526 … MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, 1)))
541 … MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, j))))
[all …]
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| H A D | sap_kind_types.F | 49 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint component
101 IF (ASSOCIATED(clist%achint)) THEN
102 DEALLOCATE (clist%achint)
500 clist%achint(nsgfa, nppnl, maxder))
502 clist%achint = 0._dp
566 clist%achint(sgfa:sgfa + na - 1, 1:nb, i) = &
605 clist%achint(sgfa:ncoc, j, i) = clist%acint(sgfa:ncoc, j, i)*hprj(j)
611 clist%maxach = MAXVAL(ABS(clist%achint(:, :, 1)))
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| H A D | qs_oce_methods.F | 537 NULLIFY (clist%acint, clist%achint, clist%sgf_list)
561 ALLOCATE (clist%achint(nsgfa, nsobtot, maxder))
562 clist%achint = 0._dp
564 clist%achint(1:nsgfa, 1:nsobtot, 1) = TRANSPOSE(oceh(1)%block(1:nsobtot, 1:nsgfa))
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| H A D | qs_ks_atom.F | 424 C_coeff_hh_a => alist_ac%clist(kac)%achint
434 C_coeff_hh_b => alist_bc%clist(kbc)%achint
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| H A D | qs_rho_atom_methods.F | 716 C_coeff_hh_a => alist_ac%clist(kac)%achint(:, :, 1)
725 C_coeff_hh_b => alist_bc%clist(kbc)%achint(:, :, 1)
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| H A D | qs_linres_atom_current.F | 412 C_coeff_hh_a => alist_ac%clist(kac)%achint(:, :, 1)
422 C_coeff_hh_b => alist_bc%clist(kbc)%achint(:, :, 1)
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| H A D | qs_dftb_coulomb.F | 704 NULLIFY (clist%achint)
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| H A D | xtb_coulomb.F | 902 NULLIFY (clist%achint)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | commutator_rpnl.F | 91 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint, acint, bchint, bcint local
240 clist%achint(nsgfa, nppnl, maxder))
242 clist%achint = 0._dp
281 clist%maxach = MAXVAL(ABS(clist%achint(:, :, 1)))
343 achint => alist_ac%clist(kac)%achint
344 bchint => alist_bc%clist(kbc)%achint
351 CALL dgemm("N", "T", na, nb, np, 1._dp, achint(1, 1, 1), na, &
353 CALL dgemm("N", "T", na, nb, np, 1._dp, achint(1, 1, 1), na, &
355 CALL dgemm("N", "T", na, nb, np, 1._dp, achint(1, 1, 1), na, &
358 CALL dgemm("N", "T", na, nb, np, -1._dp, achint(1, 1, 2), na, &
[all …]
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| H A D | core_ppnl.F | 127 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint, acint, bchint, bcint, c_nl local
316 clist%achint(nsgfa, nppnl, maxder))
318 clist%achint = 0._dp
357 … vprj_ppnl(1, 1), SIZE(vprj_ppnl, 1), 0.0_dp, clist%achint(sgfa, 1, i), nsgfa)
375 clist%achint(sgfa:ncoc, j, i) = clist%acint(sgfa:ncoc, j, i)*hprj(j)
381 clist%maxach = MAXVAL(ABS(clist%achint(:, :, 1)))
463 achint => alist_ac%clist(kac)%achint
464 bchint => alist_bc%clist(kbc)%achint
470 CALL dgemm("N", "T", na, nb, np, 1._dp, achint(1, 1, 1), na, &
487 … MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, j))))
[all …]
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| H A D | sap_kind_types.F | 31 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint component
83 IF (ASSOCIATED(clist%achint)) THEN
84 DEALLOCATE (clist%achint)
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| H A D | qs_oce_methods.F | 499 NULLIFY (clist%acint, clist%achint, clist%sgf_list)
523 ALLOCATE (clist%achint(nsgfa, nsobtot, maxder))
524 clist%achint = 0._dp
526 clist%achint(1:nsgfa, 1:nsobtot, 1) = TRANSPOSE(oceh(1)%block(1:nsobtot, 1:nsgfa))
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| H A D | qs_ks_atom.F | 411 C_coeff_hh_a => alist_ac%clist(kac)%achint
421 C_coeff_hh_b => alist_bc%clist(kbc)%achint
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| H A D | qs_rho_atom_methods.F | 716 C_coeff_hh_a => alist_ac%clist(kac)%achint(:, :, 1)
725 C_coeff_hh_b => alist_bc%clist(kbc)%achint(:, :, 1)
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| H A D | qs_linres_atom_current.F | 412 C_coeff_hh_a => alist_ac%clist(kac)%achint(:, :, 1)
422 C_coeff_hh_b => alist_bc%clist(kbc)%achint(:, :, 1)
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| H A D | qs_dftb_coulomb.F | 704 NULLIFY (clist%achint)
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| H A D | xtb_coulomb.F | 902 NULLIFY (clist%achint)
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