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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Ddimer_utils.F80 INTEGER :: i, i_rep_val, isize, j, size_array local
91 i_rep_val = 0
94 i_rep_val = i_rep_val + 1
101 i_rep_val=i_rep_val)
106 i_rep_val=i_rep_val)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Ddimer_utils.F80 INTEGER :: i, i_rep_val, isize, j, size_array local
91 i_rep_val = 0
94 i_rep_val = i_rep_val + 1
101 i_rep_val=i_rep_val)
106 i_rep_val=i_rep_val)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmmx_util.F203 DO i_rep_val = 1, n_rep_val
226 DO i_rep_val = 1, n_rep_val
247 DO i_rep_val = 1, n_rep_val
791 DO i_rep_val = 1, n_reps
793 i_rep_val=i_rep_val, i_vals=indices_entry)
798 DO i_rep_val = 1, n_reps
800 i_rep_val=i_rep_val, i_vals=indices_entry)
807 DO i_rep_val = 1, n_reps
809 i_rep_val=i_rep_val, i_vals=labels_entry)
814 DO i_rep_val = 1, n_reps
[all …]
H A Doptbas_fenv_manipulation.F126 CALL section_vals_val_set(dft_section, "BASIS_SET_FILE_NAME", i_rep_val=nbasis + 1, &
141 c_vals=obasinfo, i_rep_val=1, i_rep_section=ikind)
150 c_vals_ptr=abasinfo, i_rep_val=2, i_rep_section=ikind)
159 c_vals=abasinfo, i_rep_val=2, i_rep_section=ikind)
H A Doptimize_basis_utils.F111 i_rep_val=iweight)
119 i_rep_val=iweight)
211 … CALL section_vals_val_get(optbas_section, "BASIS_COMBINATIONS", i_vals=i_vals, i_rep_val=i)
739 … CALL section_vals_val_get(set1_section, "REMOVE_CONTRACTION", i_rep_val=i_rep, i_vals=i_vals, &
750 … CALL section_vals_val_get(set1_section, "REMOVE_SET", i_rep_val=i_rep, i_vals=i_vals, &
966 CALL section_vals_val_get(kind1_section, "SWITCH_CONTRACTION_STATE", i_rep_val=irep, &
976 CALL section_vals_val_get(kind1_section, "SWITCH_COEFF_STATE", i_rep_val=irep, &
985 CALL section_vals_val_get(kind1_section, "SWITCH_EXP_STATE", i_rep_val=irep, &
992 CALL section_vals_val_get(kind1_section, "SWITCH_SET_STATE", i_rep_val=irep, &
H A Dnegf_control_types.F502 …CALL section_vals_val_get(input_section, "LIST", i_rep_section=i_rep_section, i_rep_val=irep, i_va…
522 …ion_vals_val_get(input_section, "MOLNAME", i_rep_section=i_rep_section, i_rep_val=irep, c_vals=cpt…
557 …ection_vals_val_get(input_section, "LIST", i_rep_section=i_rep_section, i_rep_val=irep, i_vals=ipt…
567 …ion_vals_val_get(input_section, "MOLNAME", i_rep_section=i_rep_section, i_rep_val=irep, c_vals=cpt…
H A Dgle_system_types.F105 i_rep_val=ir, r_vals=list)
133 i_rep_val=ir, r_vals=list)
H A Dxas_control.F144 i_rep_val=ir, i_vals=list)
186 i_rep_val=ir, i_vals=list)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmmx_util.F203 DO i_rep_val = 1, n_rep_val
226 DO i_rep_val = 1, n_rep_val
247 DO i_rep_val = 1, n_rep_val
791 DO i_rep_val = 1, n_reps
793 i_rep_val=i_rep_val, i_vals=indices_entry)
798 DO i_rep_val = 1, n_reps
800 i_rep_val=i_rep_val, i_vals=indices_entry)
807 DO i_rep_val = 1, n_reps
809 i_rep_val=i_rep_val, i_vals=labels_entry)
814 DO i_rep_val = 1, n_reps
[all …]
H A Doptbas_fenv_manipulation.F126 CALL section_vals_val_set(dft_section, "BASIS_SET_FILE_NAME", i_rep_val=nbasis + 1, &
141 c_vals=obasinfo, i_rep_val=1, i_rep_section=ikind)
150 c_vals_ptr=abasinfo, i_rep_val=2, i_rep_section=ikind)
159 c_vals=abasinfo, i_rep_val=2, i_rep_section=ikind)
H A Doptimize_basis_utils.F111 i_rep_val=iweight)
119 i_rep_val=iweight)
211 … CALL section_vals_val_get(optbas_section, "BASIS_COMBINATIONS", i_vals=i_vals, i_rep_val=i)
739 … CALL section_vals_val_get(set1_section, "REMOVE_CONTRACTION", i_rep_val=i_rep, i_vals=i_vals, &
750 … CALL section_vals_val_get(set1_section, "REMOVE_SET", i_rep_val=i_rep, i_vals=i_vals, &
966 CALL section_vals_val_get(kind1_section, "SWITCH_CONTRACTION_STATE", i_rep_val=irep, &
976 CALL section_vals_val_get(kind1_section, "SWITCH_COEFF_STATE", i_rep_val=irep, &
985 CALL section_vals_val_get(kind1_section, "SWITCH_EXP_STATE", i_rep_val=irep, &
992 CALL section_vals_val_get(kind1_section, "SWITCH_SET_STATE", i_rep_val=irep, &
H A Dnegf_control_types.F502 …CALL section_vals_val_get(input_section, "LIST", i_rep_section=i_rep_section, i_rep_val=irep, i_va…
522 …ion_vals_val_get(input_section, "MOLNAME", i_rep_section=i_rep_section, i_rep_val=irep, c_vals=cpt…
557 …ection_vals_val_get(input_section, "LIST", i_rep_section=i_rep_section, i_rep_val=irep, i_vals=ipt…
567 …ion_vals_val_get(input_section, "MOLNAME", i_rep_section=i_rep_section, i_rep_val=irep, c_vals=cpt…
H A Dxas_control.F144 i_rep_val=ir, i_vals=list)
186 i_rep_val=ir, i_vals=list)
H A Dgle_system_types.F103 i_rep_val=ir, r_vals=list)
131 i_rep_val=ir, r_vals=list)
H A Dparticle_methods.F794 i_rep_val=i_rep, &
833 i_rep_val=i_rep, &
874 i_rep_val=i, &
906 i_rep_val=i, &
938 i_rep_val=i, &
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F1529 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1557 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1585 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1589 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1701 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1765 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1769 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1920 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1988 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2396 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
[all …]
H A Dmultipole_types.F126 … CALL section_vals_val_get(work_section, "_DEFAULT_KEYWORD_", i_rep_val=iparticle, r_vals=work)
142 … CALL section_vals_val_get(work_section, "_DEFAULT_KEYWORD_", i_rep_val=iparticle, r_vals=work)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dal_system_init.F126 i_rep_val=my_index, r_val=al%nvt(i)%chi)
150 i_rep_val=my_index, r_val=al%nvt(i)%mass)
H A Dcsvr_system_init.F163 i_rep_val=my_index, r_val=csvr%nvt(i)%thermostat_energy)
184 i_rep_val=my_index, c_val=rng_record)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dal_system_init.F126 i_rep_val=my_index, r_val=al%nvt(i)%chi)
150 i_rep_val=my_index, r_val=al%nvt(i)%mass)
H A Dcsvr_system_init.F163 i_rep_val=my_index, r_val=csvr%nvt(i)%thermostat_energy)
184 i_rep_val=my_index, c_val=rng_record)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dmultipole_types.F126 … CALL section_vals_val_get(work_section, "_DEFAULT_KEYWORD_", i_rep_val=iparticle, r_vals=work)
142 … CALL section_vals_val_get(work_section, "_DEFAULT_KEYWORD_", i_rep_val=iparticle, r_vals=work)
H A Dexternal_potential_types.F1536 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1564 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1592 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1596 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1708 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1773 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1777 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1928 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1996 … CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2404 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/input/
H A Dinput_section_types.F1074 … i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, & argument
1078 INTEGER, INTENT(in), OPTIONAL :: i_rep_section, i_rep_val local
1123 IF (PRESENT(i_rep_val)) irk = i_rep_val
1255 SUBROUTINE section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, & argument
1259 INTEGER, INTENT(in), OPTIONAL :: i_rep_section, i_rep_val local
1302 IF (PRESENT(i_rep_val)) irk = i_rep_val
1390 i_rep_val) argument
1393 INTEGER, INTENT(in), OPTIONAL :: i_rep_section, i_rep_val local
1425 IF (PRESENT(i_rep_val)) irk = i_rep_val
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/input/
H A Dinput_section_types.F1074 … i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, & argument
1078 INTEGER, INTENT(in), OPTIONAL :: i_rep_section, i_rep_val local
1123 IF (PRESENT(i_rep_val)) irk = i_rep_val
1255 SUBROUTINE section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, & argument
1259 INTEGER, INTENT(in), OPTIONAL :: i_rep_section, i_rep_val local
1302 IF (PRESENT(i_rep_val)) irk = i_rep_val
1390 i_rep_val) argument
1393 INTEGER, INTENT(in), OPTIONAL :: i_rep_section, i_rep_val local
1425 IF (PRESENT(i_rep_val)) irk = i_rep_val

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