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Searched refs:wf_vector (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_eri_gpw.F187 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old, wf_vector local
212 ALLOCATE (wf_vector(dimen_RI))
222 wf_vector = 0.0_dp
223 wf_vector(LLL) = 1.0_dp
229 external_vector=wf_vector)
350 DEALLOCATE (wf_vector)
H A Dmp2_ri_grad.F177 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old, wf_vector local
395 ALLOCATE (wf_vector(dimen_RI))
447 wf_vector = 0.0_dp
448 wf_vector(LLL) = 1.0_dp
453 external_vector=wf_vector)
460 external_vector=wf_vector)
654 wf_vector = 0.0_dp
655 wf_vector(:) = -2.0_dp*G_PQ_local(:, L_counter)
659 external_vector=wf_vector)
878 DEALLOCATE (wf_vector)
H A Doptimize_embedding_potential.F1850 ALLOCATE (wf_vector(dimen_aux))
1851 wf_vector = 0.0_dp
1887 CALL mp_sum(wf_vector, para_env%group)
1893 external_vector=wf_vector)
1904 wf_vector = 0.0_dp
1914 CALL mp_sum(wf_vector, para_env%group)
1920 external_vector=wf_vector)
1934 wf_vector(l_global) = embed_pot_coef%local_data(LLL, 1)
1936 CALL mp_sum(wf_vector, para_env%group)
1945 external_vector=wf_vector)
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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmp2_eri_gpw.F186 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old, wf_vector local
211 ALLOCATE (wf_vector(dimen_RI))
221 wf_vector = 0.0_dp
222 wf_vector(LLL) = 1.0_dp
228 external_vector=wf_vector)
347 DEALLOCATE (wf_vector)
H A Dmp2_ri_grad.F176 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old, wf_vector local
394 ALLOCATE (wf_vector(dimen_RI))
446 wf_vector = 0.0_dp
447 wf_vector(LLL) = 1.0_dp
452 external_vector=wf_vector)
459 external_vector=wf_vector)
650 wf_vector = 0.0_dp
651 wf_vector(:) = -2.0_dp*G_PQ_local(:, L_counter)
655 external_vector=wf_vector)
871 DEALLOCATE (wf_vector)
H A Doptimize_embedding_potential.F1850 ALLOCATE (wf_vector(dimen_aux))
1851 wf_vector = 0.0_dp
1887 CALL mp_sum(wf_vector, para_env%group)
1893 external_vector=wf_vector)
1904 wf_vector = 0.0_dp
1914 CALL mp_sum(wf_vector, para_env%group)
1920 external_vector=wf_vector)
1934 wf_vector(l_global) = embed_pot_coef%local_data(LLL, 1)
1936 CALL mp_sum(wf_vector, para_env%group)
1945 external_vector=wf_vector)
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