| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/pw/ |
| H A D | dg_rho0_types.F | 129 ALLOCATE (dg_rho0)
130 NULLIFY (dg_rho0%gcc)
131 NULLIFY (dg_rho0%zet)
133 dg_rho0%grid = 0
134 dg_rho0%kind = 0
138 dg_rho0%ref_count = 1
159 dg_rho0%ref_count = dg_rho0%ref_count + 1
179 dg_rho0%ref_count = dg_rho0%ref_count - 1
193 NULLIFY (dg_rho0)
211 CALL dg_rho0_pme_gauss(dg_rho0%density, dg_rho0%zet(1))
[all …]
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| H A D | dg_types.F | 26 TYPE(dg_rho0_type), POINTER :: dg_rho0 component
61 IF (PRESENT(dg_rho0)) dg_rho0 => dg%dg_rho0
78 NULLIFY (dg_rho0)
79 CALL dg_rho0_create(dg_rho0)
80 dg%dg_rho0 => dg_rho0
124 CALL dg_rho0_release(dg%dg_rho0)
138 SUBROUTINE dg_set(dg, dg_rho0, grid_index) argument
145 IF (PRESENT(dg_rho0)) THEN
146 CALL dg_rho0_retain(dg_rho0)
147 CALL dg_rho0_release(dg%dg_rho0)
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/pw/ |
| H A D | dg_rho0_types.F | 128 ALLOCATE (dg_rho0)
129 NULLIFY (dg_rho0%gcc)
130 NULLIFY (dg_rho0%zet)
132 dg_rho0%grid = 0
133 dg_rho0%kind = 0
137 dg_rho0%ref_count = 1
158 dg_rho0%ref_count = dg_rho0%ref_count + 1
178 dg_rho0%ref_count = dg_rho0%ref_count - 1
192 NULLIFY (dg_rho0)
210 CALL dg_rho0_pme_gauss(dg_rho0%density, dg_rho0%zet(1))
[all …]
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| H A D | dg_types.F | 26 TYPE(dg_rho0_type), POINTER :: dg_rho0 component
61 IF (PRESENT(dg_rho0)) dg_rho0 => dg%dg_rho0
78 NULLIFY (dg_rho0)
79 CALL dg_rho0_create(dg_rho0)
80 dg%dg_rho0 => dg_rho0
124 CALL dg_rho0_release(dg%dg_rho0)
138 SUBROUTINE dg_set(dg, dg_rho0, grid_index) argument
145 IF (PRESENT(dg_rho0)) THEN
146 CALL dg_rho0_retain(dg_rho0)
147 CALL dg_rho0_release(dg%dg_rho0)
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | ewald_pw_methods.F | 164 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
167 CALL dg_get(dg, dg_rho0=dg_rho0)
168 CALL dg_rho0_get(dg_rho0, gcc=gcc, zet=zet)
181 CALL dg_rho0_set(dg_rho0, TYPE=ewald_type, zet=zet)
183 CALL dg_rho0_init(dg_rho0, pw_grid)
185 CALL dg_set(dg, dg_rho0=dg_rho0, grid_index=grid_index)
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| H A D | pme.F | 119 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
143 CALL dg_get(dg, dg_rho0=dg_rho0)
296 ffa = (0.5_dp/dg_rho0%zet(1))**2
351 ffa = (1.0_dp/fourpi)*(0.5_dp/dg_rho0%zet(1))**2
524 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
546 CALL dg_get(dg, dg_rho0=dg_rho0)
547 rho0 => dg_rho0%density
666 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
682 CALL dg_get(dg, dg_rho0=dg_rho0)
683 rho0 => dg_rho0%density
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| H A D | ewalds.F | 106 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
127 CALL dg_get(dg, dg_rho0=dg_rho0)
128 rho0 => dg_rho0%density%pw%cr3d
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| H A D | semi_empirical_int_gks.F | 588 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
596 CALL dg_get(dg, dg_rho0=dg_rho0)
597 rho0 => dg_rho0%density%pw%cr3d
807 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
815 CALL dg_get(dg, dg_rho0=dg_rho0)
816 rho0 => dg_rho0%density%pw%cr3d
1177 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
1185 CALL dg_get(dg, dg_rho0=dg_rho0)
1186 rho0 => dg_rho0%density%pw%cr3d
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| H A D | ewalds_multipole.F | 683 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
697 CALL dg_get(dg, dg_rho0=dg_rho0)
698 rho0 => dg_rho0%density%pw%cr3d
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | ewald_pw_methods.F | 164 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
167 CALL dg_get(dg, dg_rho0=dg_rho0)
168 CALL dg_rho0_get(dg_rho0, gcc=gcc, zet=zet)
181 CALL dg_rho0_set(dg_rho0, TYPE=ewald_type, zet=zet)
183 CALL dg_rho0_init(dg_rho0, pw_grid)
185 CALL dg_set(dg, dg_rho0=dg_rho0, grid_index=grid_index)
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| H A D | pme.F | 119 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
143 CALL dg_get(dg, dg_rho0=dg_rho0)
296 ffa = (0.5_dp/dg_rho0%zet(1))**2
351 ffa = (1.0_dp/fourpi)*(0.5_dp/dg_rho0%zet(1))**2
524 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
546 CALL dg_get(dg, dg_rho0=dg_rho0)
547 rho0 => dg_rho0%density
666 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
682 CALL dg_get(dg, dg_rho0=dg_rho0)
683 rho0 => dg_rho0%density
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| H A D | ewalds.F | 106 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
127 CALL dg_get(dg, dg_rho0=dg_rho0)
128 rho0 => dg_rho0%density%pw%cr3d
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| H A D | semi_empirical_int_gks.F | 588 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
596 CALL dg_get(dg, dg_rho0=dg_rho0)
597 rho0 => dg_rho0%density%pw%cr3d
807 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
815 CALL dg_get(dg, dg_rho0=dg_rho0)
816 rho0 => dg_rho0%density%pw%cr3d
1177 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
1185 CALL dg_get(dg, dg_rho0=dg_rho0)
1186 rho0 => dg_rho0%density%pw%cr3d
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| H A D | ewalds_multipole.F | 680 TYPE(dg_rho0_type), POINTER :: dg_rho0 local
694 CALL dg_get(dg, dg_rho0=dg_rho0)
695 rho0 => dg_rho0%density%pw%cr3d
|