| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_kpp1_env_types.F | 90 SUBROUTINE kpp1_release(kpp1_env) argument
97 IF (ASSOCIATED(kpp1_env)) THEN
98 CPASSERT(kpp1_env%ref_count > 0)
99 kpp1_env%ref_count = kpp1_env%ref_count - 1
100 IF (kpp1_env%ref_count < 1) THEN
143 DEALLOCATE (kpp1_env)
146 NULLIFY (kpp1_env)
156 SUBROUTINE kpp1_retain(kpp1_env) argument
161 CPASSERT(ASSOCIATED(kpp1_env))
162 CPASSERT(kpp1_env%ref_count > 0)
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| H A D | qs_kpp1_env_methods.F | 111 SUBROUTINE kpp1_create(kpp1_env) argument
116 ALLOCATE (kpp1_env)
117 NULLIFY (kpp1_env%v_rspace, kpp1_env%v_ao, kpp1_env%drho_r, &
118 kpp1_env%rho_set, kpp1_env%deriv_set, kpp1_env%spin_pot, kpp1_env%grad_pot, &
119 kpp1_env%rho_set_admm, kpp1_env%deriv_set_admm, &
121 kpp1_env%ref_count = 1
124 kpp1_env%iter = 0
125 kpp1_env%print_count = 0
223 kpp1_env%iter = kpp1_env%iter + 1
337 CALL xc_calc_2nd_deriv(v_xc, kpp1_env%deriv_set, kpp1_env%rho_set, &
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| H A D | qs_linres_methods.F | 909 CPASSERT(ASSOCIATED(p_env%kpp1_env))
915 CPASSERT(p_env%kpp1_env%ref_count > 0)
953 p_env%kpp1_env%iter = p_env%kpp1_env%iter + 1
1058 CALL xc_calc_2nd_deriv(v_xc, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, &
1414 CPASSERT(ASSOCIATED(p_env%kpp1_env))
1420 CPASSERT(p_env%kpp1_env%ref_count > 0)
1435 p_env%kpp1_env%iter = p_env%kpp1_env%iter + 1
2000 CPASSERT(ASSOCIATED(kpp1_env))
2001 CPASSERT(kpp1_env%ref_count > 0)
2053 CALL xc_prep_2nd_deriv(kpp1_env%deriv_set, kpp1_env%rho_set, &
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| H A D | qs_p_env_methods.F | 121 SUBROUTINE p_env_create(p_env, qs_env, kpp1_env, p1_option, & argument
126 TYPE(qs_kpp1_env_type), OPTIONAL, POINTER :: kpp1_env local
166 p_env%kpp1_env, &
194 IF (PRESENT(kpp1_env)) THEN
195 p_env%kpp1_env => kpp1_env
197 CALL kpp1_create(p_env%kpp1_env)
575 CALL kpp1_did_change(p_env%kpp1_env, psi0_changed=.TRUE.)
759 CALL kpp1_calc_k_p_p1(kpp1_env=p_env%kpp1_env, p_env=p_env, qs_env=qs_env, &
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| H A D | qs_p_env_types.F | 67 TYPE(qs_kpp1_env_type), POINTER :: kpp1_env component
142 CALL kpp1_release(p_env%kpp1_env)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_kpp1_env_types.F | 88 SUBROUTINE kpp1_release(kpp1_env) argument
95 IF (ASSOCIATED(kpp1_env)) THEN
96 CPASSERT(kpp1_env%ref_count > 0)
97 kpp1_env%ref_count = kpp1_env%ref_count - 1
98 IF (kpp1_env%ref_count < 1) THEN
133 DEALLOCATE (kpp1_env)
136 NULLIFY (kpp1_env)
146 SUBROUTINE kpp1_retain(kpp1_env) argument
151 CPASSERT(ASSOCIATED(kpp1_env))
152 CPASSERT(kpp1_env%ref_count > 0)
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| H A D | qs_kpp1_env_methods.F | 110 SUBROUTINE kpp1_create(kpp1_env) argument
115 ALLOCATE (kpp1_env)
116 NULLIFY (kpp1_env%v_rspace, kpp1_env%v_ao, kpp1_env%drho_r, &
117 kpp1_env%rho_set, &
118 kpp1_env%deriv_set, kpp1_env%spin_pot, kpp1_env%grad_pot, &
120 kpp1_env%ref_count = 1
123 kpp1_env%iter = 0
124 kpp1_env%print_count = 0
222 kpp1_env%iter = kpp1_env%iter + 1
336 CALL xc_calc_2nd_deriv(v_xc, kpp1_env%deriv_set, kpp1_env%rho_set, &
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| H A D | qs_linres_methods.F | 899 CPASSERT(ASSOCIATED(p_env%kpp1_env))
905 CPASSERT(p_env%kpp1_env%ref_count > 0)
938 p_env%kpp1_env%iter = p_env%kpp1_env%iter + 1
1043 CALL xc_calc_2nd_deriv(v_xc, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, &
1375 CPASSERT(ASSOCIATED(p_env%kpp1_env))
1381 CPASSERT(p_env%kpp1_env%ref_count > 0)
1396 p_env%kpp1_env%iter = p_env%kpp1_env%iter + 1
1542 CPASSERT(ASSOCIATED(kpp1_env))
1543 CPASSERT(kpp1_env%ref_count > 0)
1554 ALLOCATE (kpp1_env%v_rspace(nspins))
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| H A D | qs_p_env_methods.F | 117 SUBROUTINE p_env_create(p_env, qs_env, kpp1_env, p1_option, & argument
122 TYPE(qs_kpp1_env_type), OPTIONAL, POINTER :: kpp1_env local
158 p_env%kpp1_env, &
186 IF (PRESENT(kpp1_env)) THEN
187 p_env%kpp1_env => kpp1_env
189 CALL kpp1_create(p_env%kpp1_env)
560 CALL kpp1_did_change(p_env%kpp1_env, psi0_changed=.TRUE.)
744 CALL kpp1_calc_k_p_p1(kpp1_env=p_env%kpp1_env, p_env=p_env, qs_env=qs_env, &
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| H A D | qs_p_env_types.F | 66 TYPE(qs_kpp1_env_type), POINTER :: kpp1_env component
141 CALL kpp1_release(p_env%kpp1_env)
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