/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pao_linpot_rotinv.F | 90 DO lpot = 0, pot_maxl, 2 230 DO lpot = 0, pot_maxl, 2 231 norm2 = (2.0_dp*pot_beta)**(-0.5_dp - lpot)*gamma1(lpot) 233 DO ic = ncoset(lpot - 1) + 1, ncoset(lpot) 235 … saal(:, :, lpot/2 + 1) = saal(:, :, lpot/2 + 1) + saab(:, :, ic)*coeff*pot_weight/SQRT(norm2) 249 DO lpot = 0, pot_maxl, 2 277 DO lpot = 0, pot_maxl, 2 391 DO lpot = 0, pot_maxl, 2 475 DO lpot = 0, pot_maxl, 2 478 DO ic = ncoset(lpot - 1) + 1, ncoset(lpot) [all …]
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H A D | pao_potentials.F | 78 CALL pao_calc_gaussian(basis_set, block_V, Rab=Rab, lpot=0, beta=1.0_dp, weight=-1.0_dp) 99 …SUBROUTINE pao_calc_gaussian(basis_set, block_V, block_D, Rab, lpot, beta, weight, min_shell, max_… argument 105 INTEGER, INTENT(IN) :: lpot local 126 CPASSERT(MOD(lpot, 2) == 0) ! otherwise it's not rotationally invariant 127 …CPASSERT(orbital_pointers_maxl >= lpot) ! can't call init_orbital_pointers here, it's not thread-s… 143 lb_min = lpot 144 lb_max = lpot 212 coeff = multinomial(lpot/2, indco(:, ncoset(lpot - 1) + ic)/2) 224 coeff = multinomial(lpot/2, indco(:, ncoset(lpot - 1) + ic)/2) 241 norm2 = (2.0_dp*beta)**(-0.5_dp - lpot)*gamma1(lpot)
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H A D | pao_param_gth.F | 410 INTEGER :: c, ikind, jkind, lpot, max_l, min_l, & local 434 outer: DO lpot = 0, pot_maxl, 2 452 CALL pao_calc_gaussian(basis_set, block_V, Rab=Rab, lpot=lpot, &
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H A D | pao_ml_descriptor.F | 143 … CALL pao_calc_gaussian(basis_set, block_V=block_V, Rab=Rab, lpot=0, beta=beta, weight=weight) 172 … CALL pao_calc_gaussian(basis_set, block_D=block_D, Rab=Rab, lpot=0, beta=beta, weight=weight)
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H A D | qs_interactions.F | 84 LOGICAL :: ecp_local, llsd, lpot, paw_atom local 166 lpot_present=lpot, & 190 IF (lpot) THEN
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | pao_linpot_rotinv.F | 90 DO lpot = 0, pot_maxl, 2 230 DO lpot = 0, pot_maxl, 2 231 norm2 = (2.0_dp*pot_beta)**(-0.5_dp - lpot)*gamma1(lpot) 233 DO ic = ncoset(lpot - 1) + 1, ncoset(lpot) 235 … saal(:, :, lpot/2 + 1) = saal(:, :, lpot/2 + 1) + saab(:, :, ic)*coeff*pot_weight/SQRT(norm2) 249 DO lpot = 0, pot_maxl, 2 277 DO lpot = 0, pot_maxl, 2 391 DO lpot = 0, pot_maxl, 2 475 DO lpot = 0, pot_maxl, 2 478 DO ic = ncoset(lpot - 1) + 1, ncoset(lpot) [all …]
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H A D | pao_potentials.F | 78 CALL pao_calc_gaussian(basis_set, block_V, Rab=Rab, lpot=0, beta=1.0_dp, weight=-1.0_dp) 99 …SUBROUTINE pao_calc_gaussian(basis_set, block_V, block_D, Rab, lpot, beta, weight, min_shell, max_… argument 105 INTEGER, INTENT(IN) :: lpot local 126 CPASSERT(MOD(lpot, 2) == 0) ! otherwise it's not rotationally invariant 127 …CPASSERT(orbital_pointers_maxl >= lpot) ! can't call init_orbital_pointers here, it's not thread-s… 143 lb_min = lpot 144 lb_max = lpot 212 coeff = multinomial(lpot/2, indco(:, ncoset(lpot - 1) + ic)/2) 224 coeff = multinomial(lpot/2, indco(:, ncoset(lpot - 1) + ic)/2) 241 norm2 = (2.0_dp*beta)**(-0.5_dp - lpot)*gamma1(lpot)
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H A D | pao_param_gth.F | 410 INTEGER :: c, ikind, jkind, lpot, max_l, min_l, & local 434 outer: DO lpot = 0, pot_maxl, 2 452 CALL pao_calc_gaussian(basis_set, block_V, Rab=Rab, lpot=lpot, &
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H A D | pao_ml_descriptor.F | 143 … CALL pao_calc_gaussian(basis_set, block_V=block_V, Rab=Rab, lpot=0, beta=beta, weight=weight) 172 … CALL pao_calc_gaussian(basis_set, block_D=block_D, Rab=Rab, lpot=0, beta=beta, weight=weight)
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H A D | qs_interactions.F | 87 LOGICAL :: ecp_local, llsd, lpot, paw_atom local 171 lpot_present=lpot, & 194 IF (lpot) THEN
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/dports/science/octopus/octopus-10.5/src/poisson/ |
H A D | poisson_multigrid.F90 | 330 FLOAT, allocatable :: lpot(:), ldiag(:) 367 SAFE_ALLOCATE( lpot(1:mesh%np)) 373 call dderivatives_lapl(der, pot, lpot) 374 …pot(1:mesh%np) = pot(1:mesh%np) - this%relax_factor/ldiag(1:mesh%np)*(lpot(1:mesh%np) - rho(1:mesh… 378 SAFE_DEALLOCATE_A(lpot)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/external/libbeef/ |
H A D | pbecor.c | 66 int lpot, double *ec, double *vc, in corpbe() argument 154 if (lpot == 0) { in corpbe() 173 int lpot, double *ec, double *vcup, double *vcdown, in corpbespin() argument 276 if (lpot == 0) { in corpbespin()
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/dports/games/quantumminigolf/quantumminigolf-1.1.1.src/ |
H A D | ClassicSimulator.cpp | 80 unsigned char lpot, rpot, upot, dpot; //potentials left /right / up /down the current position in propagate() local 152 SDL_GetRGB(sdat[y*width+x-1], soft->format, &lpot, &mops, &mops); in propagate() 156 vel[0] -= .002/1.2*tic*(rpot-lpot); in propagate()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/rtutils/ |
H A D | rt_tddft_spatial_potential.F | 62 integer :: lxyz, ixyz, lpot, ipot, iwgt, lwgt 218 if (.not. ma_push_get (mt_dbl, nqlocal, "potential", lpot, ipot))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/rtutils/ |
H A D | rt_tddft_spatial_potential.F | 62 integer :: lxyz, ixyz, lpot, ipot, iwgt, lwgt 218 if (.not. ma_push_get (mt_dbl, nqlocal, "potential", lpot, ipot))
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/dft/ |
H A D | dfttest.cc | 338 double *agr,double *delgr,int *lcor,int *lpot,
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/dports/math/R/R-4.1.2/src/library/graphics/po/ |
H A D | it.po | 582 #~ msgstr "tipo lpot '%s' verrà troncato al primo carattere"
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/dports/math/libRmath/R-4.1.1/src/library/graphics/po/ |
H A D | it.po | 582 #~ msgstr "tipo lpot '%s' verrà troncato al primo carattere"
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/dports/databases/postgresql96-pltcl/postgresql-9.6.24/src/backend/po/ |
H A D | sv.po | 15941 msgstr "SELECT-regels målpot %d har en annan typ än kolumnen \"%s\""
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/dports/databases/postgresql96-server/postgresql-9.6.24/src/backend/po/ |
H A D | sv.po | 15941 msgstr "SELECT-regels målpot %d har en annan typ än kolumnen \"%s\""
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/dports/databases/postgresql96-plpython/postgresql-9.6.24/src/backend/po/ |
H A D | sv.po | 15941 msgstr "SELECT-regels målpot %d har en annan typ än kolumnen \"%s\""
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/dports/databases/postgresql96-client/postgresql-9.6.24/src/backend/po/ |
H A D | sv.po | 15941 msgstr "SELECT-regels målpot %d har en annan typ än kolumnen \"%s\""
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/dports/databases/postgresql96-plperl/postgresql-9.6.24/src/backend/po/ |
H A D | sv.po | 15941 msgstr "SELECT-regels målpot %d har en annan typ än kolumnen \"%s\""
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/dports/databases/postgresql96-contrib/postgresql-9.6.24/src/backend/po/ |
H A D | sv.po | 15941 msgstr "SELECT-regels målpot %d har en annan typ än kolumnen \"%s\""
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/dports/databases/postgresql96-docs/postgresql-9.6.24/src/backend/po/ |
H A D | sv.po | 15941 msgstr "SELECT-regels målpot %d har en annan typ än kolumnen \"%s\""
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