/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mp2_eri_gpw.F | 105 TYPE(pw_p_type), INTENT(INOUT) :: psi_L, rho_g local 129 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 134 rho_r%pw%cr3d = psi_L%pw%cr3d 198 TYPE(pw_p_type) :: pot_g, psi_L, rho_g, rho_r local 226 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 232 rho_r%pw%cr3d = psi_L%pw%cr3d 355 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L) 442 NULLIFY (rho_r%pw, rho_g%pw, pot_g%pw, psi_L%pw) 452 CALL pw_pool_create_pw(auxbas_pw_pool, psi_L%pw, & 479 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L) argument [all …]
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H A D | optimize_embedding_potential.F | 1820 TYPE(pw_p_type) :: psi_L, rho_g local 1844 NULLIFY (psi_L%pw) 1845 CALL pw_pool_create_pw(auxbas_pw_pool, psi_L%pw, & 1890 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 1901 CALL pw_axpy(psi_L%pw, embed_pot%pw) 1917 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 1923 CALL pw_axpy(psi_L%pw, spin_embed_pot%pw) 1939 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 1942 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 1954 CALL pw_axpy(psi_L%pw, embed_pot%pw) [all …]
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H A D | mp2_ri_grad.F | 198 … TYPE(pw_p_type) :: dvg(3), pot_g, psi_L, psi_L_beta, rho_g, & local 392 … auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_L, sab_orb_sub) 450 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 455 rho_r%pw%cr3d = psi_L%pw%cr3d 656 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 661 rho_r%pw%cr3d = psi_L%pw%cr3d 892 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L)
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H A D | mp2_integrals.F | 279 TYPE(pw_p_type) :: pot_g, psi_L, rho_g, rho_r local 675 … auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_L, sab_orb_sub) 679 …CALL mp2_eri_3c_integrate_gpw(mo_coeff, psi_L, rho_g, atomic_kind_set, qs_kind_set, cell, dft_cont… 716 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mp2_eri_gpw.F | 104 TYPE(pw_p_type), INTENT(INOUT) :: psi_L, rho_g local 128 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 133 rho_r%pw%cr3d = psi_L%pw%cr3d 197 TYPE(pw_p_type) :: pot_g, psi_L, rho_g, rho_r local 225 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 231 rho_r%pw%cr3d = psi_L%pw%cr3d 352 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L) 439 NULLIFY (rho_r%pw, rho_g%pw, pot_g%pw, psi_L%pw) 449 CALL pw_pool_create_pw(auxbas_pw_pool, psi_L%pw, & 476 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L) argument [all …]
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H A D | optimize_embedding_potential.F | 1820 TYPE(pw_p_type) :: psi_L, rho_g local 1844 NULLIFY (psi_L%pw) 1845 CALL pw_pool_create_pw(auxbas_pw_pool, psi_L%pw, & 1890 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 1901 CALL pw_axpy(psi_L%pw, embed_pot%pw) 1917 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 1923 CALL pw_axpy(psi_L%pw, spin_embed_pot%pw) 1939 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 1942 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 1954 CALL pw_axpy(psi_L%pw, embed_pot%pw) [all …]
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H A D | mp2_ri_grad.F | 197 … TYPE(pw_p_type) :: dvg(3), pot_g, psi_L, psi_L_beta, rho_g, & local 391 … auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_L, sab_orb_sub) 449 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 454 rho_r%pw%cr3d = psi_L%pw%cr3d 652 CALL calculate_wavefunction(mo_coeff, 1, psi_L, rho_g, atomic_kind_set, & 657 rho_r%pw%cr3d = psi_L%pw%cr3d 885 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L)
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H A D | mp2_integrals.F | 312 TYPE(pw_p_type) :: pot_g, psi_L, rho_g, rho_r local 678 … auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_L, sab_orb_sub) 682 …CALL mp2_eri_3c_integrate_gpw(mo_coeff, psi_L, rho_g, atomic_kind_set, qs_kind_set, cell, dft_cont… 719 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L)
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/dports/science/chrono/chrono-7.0.1/src/chrono_gpu/utils/ |
H A D | ChGpuJsonParser.h | 77 unsigned int psi_L; member 332 params.psi_L = doc["psi_L"].GetInt(); 333 CONDITIONAL_PRINTF(verbose, "params.psi_L %d\n", params.psi_L);
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/dports/science/chrono/chrono-7.0.1/src/chrono_gpu/physics/ |
H A D | ChSystemGpu.h | 173 void SetPsiFactors(unsigned int psi_T, unsigned int psi_L, float psi_R = 1.f); 175 void SetPsiL(unsigned int psi_L);
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H A D | ChSystemGpu.cpp | 127 void ChSystemGpu::SetPsiFactors(unsigned int psi_T, unsigned int psi_L, float psi_R) { in SetPsiFactors() argument 129 m_sys->psi_L = psi_L; in SetPsiFactors() 137 void ChSystemGpu::SetPsiL(unsigned int psi_L) { in SetPsiL() argument 138 m_sys->psi_L = psi_L; in SetPsiL() 1363 paramStream << "PsiL: " << m_sys->psi_L << "\n"; in WriteCheckpointParams()
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H A D | ChSystemGpu_impl.h | 527 unsigned int psi_L; variable
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H A D | ChSystemGpu_impl.cpp | 85 psi_L = PSI_L_DEFAULT; in ChSystemGpu_impl() 1506 psi_L; in switchToSimUnits()
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/dports/science/chrono/chrono-7.0.1/src/demos/gpu/ |
H A D | demo_GPU_movingBoundary.cpp | 51 gpu_sys.SetPsiFactors(params.psi_T, params.psi_L); in main()
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H A D | demo_GPU_compression.cpp | 86 gpu_sys.SetPsiFactors(params.psi_T, params.psi_L); in main()
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H A D | demo_GPU_terrainBox_SMC.cpp | 71 gpu_sys.SetPsiFactors(params.psi_T, params.psi_L); in main()
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