| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_outer_scf.F | 461 CALL get_qs_env(qs_env, outer_scf_history=outer_scf_history, &
465 nvariables = SIZE(outer_scf_history, 1)
466 nhistory = SIZE(outer_scf_history, 2)
475 outer_scf_history(1, ivec) = 0.0_dp
483 outer_scf_history(1, ivec) = &
486 outer_scf_history(1, ivec) = &
489 outer_scf_history(:, ivec) = &
492 outer_scf_history(1, ivec) = 0.0_dp
667 CALL get_qs_env(qs_env, outer_scf_history=outer_scf_history, &
671 CPASSERT(SIZE(outer_scf_history, 2) > 0)
[all …]
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| H A D | qs_environment_types.F | 271 REAL(KIND=dp), DIMENSION(:, :), POINTER :: outer_scf_history component
525 … outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
626 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history local
677 IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
924 NULLIFY (qs_env%outer_scf_history)
1078 … outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, & argument
1126 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history local
1187 IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1446 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1447 DEALLOCATE (qs_env%outer_scf_history)
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| H A D | qs_environment_methods.F | 95 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
144 ALLOCATE (outer_scf_history(nvariables, nhistory))
149 CALL set_qs_env(qs_env, outer_scf_history=outer_scf_history, &
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| H A D | qs_scf_initialization.F | 320 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
323 NULLIFY (outer_scf_history, gradient_history, variable_history)
370 DEALLOCATE (qs_env%outer_scf_history)
374 ALLOCATE (outer_scf_history(nvariables, nhistory))
379 CALL set_qs_env(qs_env, outer_scf_history=outer_scf_history, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_outer_scf.F | 461 CALL get_qs_env(qs_env, outer_scf_history=outer_scf_history, &
465 nvariables = SIZE(outer_scf_history, 1)
466 nhistory = SIZE(outer_scf_history, 2)
475 outer_scf_history(1, ivec) = 0.0_dp
483 outer_scf_history(1, ivec) = &
486 outer_scf_history(1, ivec) = &
489 outer_scf_history(:, ivec) = &
492 outer_scf_history(1, ivec) = 0.0_dp
667 CALL get_qs_env(qs_env, outer_scf_history=outer_scf_history, &
671 CPASSERT(SIZE(outer_scf_history, 2) > 0)
[all …]
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| H A D | qs_environment_types.F | 268 REAL(KIND=dp), DIMENSION(:, :), POINTER :: outer_scf_history component
513 … outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
613 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history local
661 IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
903 NULLIFY (qs_env%outer_scf_history)
1048 … outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, & argument
1095 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history local
1148 IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1395 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1396 DEALLOCATE (qs_env%outer_scf_history)
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| H A D | qs_environment_methods.F | 94 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
143 ALLOCATE (outer_scf_history(nvariables, nhistory))
148 CALL set_qs_env(qs_env, outer_scf_history=outer_scf_history, &
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| H A D | qs_scf_initialization.F | 320 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
323 NULLIFY (outer_scf_history, gradient_history, variable_history)
370 DEALLOCATE (qs_env%outer_scf_history)
374 ALLOCATE (outer_scf_history(nvariables, nhistory))
379 CALL set_qs_env(qs_env, outer_scf_history=outer_scf_history, &
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