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Searched refs:psi_L (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_eri_gpw.F105 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 …]
H A Doptimize_embedding_potential.F1820 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 …]
H A Dmp2_ri_grad.F198 … 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)
H A Dmp2_integrals.F279 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmp2_eri_gpw.F104 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 …]
H A Doptimize_embedding_potential.F1820 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 …]
H A Dmp2_ri_grad.F197 … 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)
H A Dmp2_integrals.F312 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)
/dports/science/chrono/chrono-7.0.1/src/chrono_gpu/utils/
H A DChGpuJsonParser.h77 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);
/dports/science/chrono/chrono-7.0.1/src/chrono_gpu/physics/
H A DChSystemGpu.h173 void SetPsiFactors(unsigned int psi_T, unsigned int psi_L, float psi_R = 1.f);
175 void SetPsiL(unsigned int psi_L);
H A DChSystemGpu.cpp127 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()
H A DChSystemGpu_impl.h527 unsigned int psi_L; variable
H A DChSystemGpu_impl.cpp85 psi_L = PSI_L_DEFAULT; in ChSystemGpu_impl()
1506 psi_L; in switchToSimUnits()
/dports/science/chrono/chrono-7.0.1/src/demos/gpu/
H A Ddemo_GPU_movingBoundary.cpp51 gpu_sys.SetPsiFactors(params.psi_T, params.psi_L); in main()
H A Ddemo_GPU_compression.cpp86 gpu_sys.SetPsiFactors(params.psi_T, params.psi_L); in main()
H A Ddemo_GPU_terrainBox_SMC.cpp71 gpu_sys.SetPsiFactors(params.psi_T, params.psi_L); in main()