cp2k_runs

cp2k_runs为CP2K主执行模块

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text{fill:#9370db;stroke:none;font-size:10px;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-oBt60J8r5EXhCvPE g.stateGroup text{fill:#9370db;fill:#333;stroke:none;font-size:10px}#mermaid-svg-oBt60J8r5EXhCvPE g.statediagram-cluster .cluster-label text{fill:#333}#mermaid-svg-oBt60J8r5EXhCvPE g.stateGroup .state-title{font-weight:bolder;fill:#000}#mermaid-svg-oBt60J8r5EXhCvPE g.stateGroup rect{fill:#ECECFF;stroke:#9370db}#mermaid-svg-oBt60J8r5EXhCvPE g.stateGroup line{stroke:#9370db;stroke-width:1}#mermaid-svg-oBt60J8r5EXhCvPE .transition{stroke:#9370db;stroke-width:1;fill:none}#mermaid-svg-oBt60J8r5EXhCvPE .stateGroup .composit{fill:white;border-bottom:1px}#mermaid-svg-oBt60J8r5EXhCvPE .stateGroup .alt-composit{fill:#e0e0e0;border-bottom:1px}#mermaid-svg-oBt60J8r5EXhCvPE .state-note{stroke:#aa3;fill:#fff5ad}#mermaid-svg-oBt60J8r5EXhCvPE .state-note text{fill:black;stroke:none;font-size:10px}#mermaid-svg-oBt60J8r5EXhCvPE .stateLabel .box{stroke:none;stroke-width:0;fill:#ECECFF;opacity:0.7}#mermaid-svg-oBt60J8r5EXhCvPE .edgeLabel text{fill:#333}#mermaid-svg-oBt60J8r5EXhCvPE .stateLabel text{fill:#000;font-size:10px;font-weight:bold;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-oBt60J8r5EXhCvPE .node circle.state-start{fill:black;stroke:black}#mermaid-svg-oBt60J8r5EXhCvPE .node circle.state-end{fill:black;stroke:white;stroke-width:1.5}#mermaid-svg-oBt60J8r5EXhCvPE #statediagram-barbEnd{fill:#9370db}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-cluster rect{fill:#ECECFF;stroke:#9370db;stroke-width:1px}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-cluster rect.outer{rx:5px;ry:5px}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-state .divider{stroke:#9370db}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-state .title-state{rx:5px;ry:5px}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-cluster.statediagram-cluster .inner{fill:white}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-cluster.statediagram-cluster-alt .inner{fill:#e0e0e0}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-cluster .inner{rx:0;ry:0}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-state rect.basic{rx:5px;ry:5px}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-state rect.divider{stroke-dasharray:10,10;fill:#efefef}#mermaid-svg-oBt60J8r5EXhCvPE .note-edge{stroke-dasharray:5}#mermaid-svg-oBt60J8r5EXhCvPE .statediagram-note rect{fill:#fff5ad;stroke:#aa3;stroke-width:1px;rx:0;ry:0}:root{--mermaid-font-family: '"trebuchet ms", verdana, arial';--mermaid-font-family: "Comic Sans MS", "Comic Sans", cursive}#mermaid-svg-oBt60J8r5EXhCvPE .error-icon{fill:#522}#mermaid-svg-oBt60J8r5EXhCvPE .error-text{fill:#522;stroke:#522}#mermaid-svg-oBt60J8r5EXhCvPE .edge-thickness-normal{stroke-width:2px}#mermaid-svg-oBt60J8r5EXhCvPE .edge-thickness-thick{stroke-width:3.5px}#mermaid-svg-oBt60J8r5EXhCvPE .edge-pattern-solid{stroke-dasharray:0}#mermaid-svg-oBt60J8r5EXhCvPE .edge-pattern-dashed{stroke-dasharray:3}#mermaid-svg-oBt60J8r5EXhCvPE .edge-pattern-dotted{stroke-dasharray:2}#mermaid-svg-oBt60J8r5EXhCvPE .marker{fill:#333}#mermaid-svg-oBt60J8r5EXhCvPE .marker.cross{stroke:#333}:root { --mermaid-font-family: "trebuchet ms", verdana, arial;}#mermaid-svg-oBt60J8r5EXhCvPE {color: rgba(0, 0, 0, 0.75);font: ;}cp2kcp2k_runs>>start/cp2k_runs.F>>cp_geo_opt()cp2k_run()run_input()write_xml_file()run_input>>start/cp2k_runs.F>>cp2k_runcp2k_run>>start/cp2k_runs.F>>cp2k_initcp2k_readcp_geo_optenvironment>>environment.F>>cp2k_read()cp2k_init()geo_opt>>motion/geo_opt.F>>cp_geo_opt()write_xml_file>>start/cp2k_runs.F>>run_input,write_xml_filecp2k_read,cp2k_initcp_geo_opt

cp2k_run

CP2K主执行程序,流程如下

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cp2k_run
初始化流程
read_input
check_cp2k_input
不同PROGRAM_NAME处理
不同RUN_TYPE处理
结束清理流程
END
cp2k_run初始化流程
cp_para_env_create
dbcsr_init_lib
cuda_nvtx_init
pw_cuda_init
pw_fpga_init
cp_sirius_init
cite_reference
cp2k_run结束清理流程
cp_sirius_finalize
pw_cuda_finalize
pw_fpga_finalize
dbcsr_finalize_lib
cp_para_env_release
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PROGRAM_NAME
FARMING
ATOM
OPTIMIZE_INPUT
SWARM
FARMING
OPTIMIZE_BASIS
CP2K
TEST
TMC
MC_ANALYSIS
atom_code
不同PROGRAM_NAME处理
run_optimize_input
run_swarm
独立作业处理
run_optimize_basis
cp2k处理
lib_test
do_tmc
do_analyze_files
dbcsr_finalize_lib
cp_sirius_finalize
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RUNTYPE
RUNTYPE_OTHER
NEGF
BAND
BSSE
LINEAR_RESPONSE
DEBUG
VIBRATIONAL_ANALYSIS
ELECTRONIC_SPECTRA
RT_PROPAGATION
ENERGY
ENERGY_FORCE
MD
MOLECULAR_DYNAMICS
GEOMETRY_OPTIMIZATION
CELL_OPT
MC
MONTECARLO
TAMC
EHRENFEST_DYN
1
force_env_calc_energy_force
不同RUN_TYPE处理
qs_mol_dyn
cp_geo_opt
cp_cell_opt
do_mon_car
qs_tamc
其他
do_negf
不同RUN_TYPE处理
neb
do_bsse_calculation
linres_calculation
cp2k_debug_energy_and_forces
vb_anal
tddfpt_calculation
rt_prop_setup

prog_name的定义在input_cp2k_global.F 的create_global_section

         enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"),

对应值

         enum_i_vals=(/do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm/), &

input_constants.F

   INTEGER, PARAMETER, PUBLIC               :: do_atom = 1, &do_farming = 2, &do_test = 3, &do_cp2k = 4, &do_optimize_input = 5, &do_opt_basis = 6, &do_tree_mc = 7, &do_tree_mc_ana = 8, &do_swarm = 9

run_type的定义在input_cp2k_global.F 的create_global_section

         enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &"MC", "SPECTRA", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &"BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &"MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &"ELECTRONIC_SPECTRA", "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &"EHRENFEST_DYN", "TAMC", "TMC", "DRIVER", "NEGF"), &enum_i_vals=(/none_run, energy_run, energy_force_run, mol_dyn_run, &geo_opt_run, mon_car_run, electronic_spectra_run, debug_run, &bsse_run, linear_response_run, pint_run, vib_anal, do_band, &cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &mon_car_run, electronic_spectra_run, linear_response_run, &vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, driver_run, negf_run/),

run_input

参数环境创建,调用cp2k_run

environment

environment为运行环境检查模块

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path{stroke-width:0}#mermaid-svg-2btuKUEYMw9VPaLj .today{fill:none;stroke:red;stroke-width:2px}#mermaid-svg-2btuKUEYMw9VPaLj .task{stroke-width:2}#mermaid-svg-2btuKUEYMw9VPaLj .taskText{text-anchor:middle;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-2btuKUEYMw9VPaLj .taskText:not([font-size]){font-size:11px}#mermaid-svg-2btuKUEYMw9VPaLj .taskTextOutsideRight{fill:#000;text-anchor:start;font-size:11px;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-2btuKUEYMw9VPaLj .taskTextOutsideLeft{fill:#000;text-anchor:end;font-size:11px}#mermaid-svg-2btuKUEYMw9VPaLj .task.clickable{cursor:pointer}#mermaid-svg-2btuKUEYMw9VPaLj .taskText.clickable{cursor:pointer;fill:#003163 !important;font-weight:bold}#mermaid-svg-2btuKUEYMw9VPaLj .taskTextOutsideLeft.clickable{cursor:pointer;fill:#003163 !important;font-weight:bold}#mermaid-svg-2btuKUEYMw9VPaLj .taskTextOutsideRight.clickable{cursor:pointer;fill:#003163 !important;font-weight:bold}#mermaid-svg-2btuKUEYMw9VPaLj .taskText0,#mermaid-svg-2btuKUEYMw9VPaLj .taskText1,#mermaid-svg-2btuKUEYMw9VPaLj .taskText2,#mermaid-svg-2btuKUEYMw9VPaLj .taskText3{fill:#fff}#mermaid-svg-2btuKUEYMw9VPaLj .task0,#mermaid-svg-2btuKUEYMw9VPaLj .task1,#mermaid-svg-2btuKUEYMw9VPaLj .task2,#mermaid-svg-2btuKUEYMw9VPaLj .task3{fill:#8a90dd;stroke:#534fbc}#mermaid-svg-2btuKUEYMw9VPaLj .taskTextOutside0,#mermaid-svg-2btuKUEYMw9VPaLj .taskTextOutside2{fill:#000}#mermaid-svg-2btuKUEYMw9VPaLj .taskTextOutside1,#mermaid-svg-2btuKUEYMw9VPaLj .taskTextOutside3{fill:#000}#mermaid-svg-2btuKUEYMw9VPaLj .active0,#mermaid-svg-2btuKUEYMw9VPaLj .active1,#mermaid-svg-2btuKUEYMw9VPaLj .active2,#mermaid-svg-2btuKUEYMw9VPaLj .active3{fill:#bfc7ff;stroke:#534fbc}#mermaid-svg-2btuKUEYMw9VPaLj .activeText0,#mermaid-svg-2btuKUEYMw9VPaLj .activeText1,#mermaid-svg-2btuKUEYMw9VPaLj .activeText2,#mermaid-svg-2btuKUEYMw9VPaLj 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text{fill:#9370db;stroke:none;font-size:10px;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-2btuKUEYMw9VPaLj g.stateGroup text{fill:#9370db;fill:#333;stroke:none;font-size:10px}#mermaid-svg-2btuKUEYMw9VPaLj g.statediagram-cluster .cluster-label text{fill:#333}#mermaid-svg-2btuKUEYMw9VPaLj g.stateGroup .state-title{font-weight:bolder;fill:#000}#mermaid-svg-2btuKUEYMw9VPaLj g.stateGroup rect{fill:#ECECFF;stroke:#9370db}#mermaid-svg-2btuKUEYMw9VPaLj g.stateGroup line{stroke:#9370db;stroke-width:1}#mermaid-svg-2btuKUEYMw9VPaLj .transition{stroke:#9370db;stroke-width:1;fill:none}#mermaid-svg-2btuKUEYMw9VPaLj .stateGroup .composit{fill:white;border-bottom:1px}#mermaid-svg-2btuKUEYMw9VPaLj .stateGroup .alt-composit{fill:#e0e0e0;border-bottom:1px}#mermaid-svg-2btuKUEYMw9VPaLj .state-note{stroke:#aa3;fill:#fff5ad}#mermaid-svg-2btuKUEYMw9VPaLj .state-note text{fill:black;stroke:none;font-size:10px}#mermaid-svg-2btuKUEYMw9VPaLj .stateLabel 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.statediagram-cluster.statediagram-cluster-alt .inner{fill:#e0e0e0}#mermaid-svg-2btuKUEYMw9VPaLj .statediagram-cluster .inner{rx:0;ry:0}#mermaid-svg-2btuKUEYMw9VPaLj .statediagram-state rect.basic{rx:5px;ry:5px}#mermaid-svg-2btuKUEYMw9VPaLj .statediagram-state rect.divider{stroke-dasharray:10,10;fill:#efefef}#mermaid-svg-2btuKUEYMw9VPaLj .note-edge{stroke-dasharray:5}#mermaid-svg-2btuKUEYMw9VPaLj .statediagram-note rect{fill:#fff5ad;stroke:#aa3;stroke-width:1px;rx:0;ry:0}:root{--mermaid-font-family: '"trebuchet ms", verdana, arial';--mermaid-font-family: "Comic Sans MS", "Comic Sans", cursive}#mermaid-svg-2btuKUEYMw9VPaLj .error-icon{fill:#522}#mermaid-svg-2btuKUEYMw9VPaLj .error-text{fill:#522;stroke:#522}#mermaid-svg-2btuKUEYMw9VPaLj .edge-thickness-normal{stroke-width:2px}#mermaid-svg-2btuKUEYMw9VPaLj .edge-thickness-thick{stroke-width:3.5px}#mermaid-svg-2btuKUEYMw9VPaLj .edge-pattern-solid{stroke-dasharray:0}#mermaid-svg-2btuKUEYMw9VPaLj .edge-pattern-dashed{stroke-dasharray:3}#mermaid-svg-2btuKUEYMw9VPaLj .edge-pattern-dotted{stroke-dasharray:2}#mermaid-svg-2btuKUEYMw9VPaLj .marker{fill:#333}#mermaid-svg-2btuKUEYMw9VPaLj .marker.cross{stroke:#333}:root { --mermaid-font-family: "trebuchet ms", verdana, arial;}#mermaid-svg-2btuKUEYMw9VPaLj {color: rgba(0, 0, 0, 0.75);font: ;}cp2k_runenvironment>>environment.F>>cp2k_init()cp2k_read()read_cp2k_section()read_global_section()cp2k_read>>environment.F>>read_cp2k_sectionread_cp2k_section>>environment.F>>read_global_sectionread_global_section>>environment.F>>cp2k_init,cp2k_read

cp2k_init

cp2k_init打印下从version string

         WRITE (UNIT=my_output_unit, FMT="(/,T2,A,T31,A50)") &"CP2K| version string: ", &

到Input file name

         WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &"CP2K| Input file name", &ADJUSTR(TRIM(input_file_name))

read_global_section

read_global_section中打印global相关信息,从Force Environment number

           WRITE (UNIT=output_unit, FMT="(T2,A,T41,A)") &start_section_label//"| Force Environment number", &

到MemLikelyFree

        WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &"MEMORY| MemLikelyFree

force_env_calc_energy_force

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#sequencenumber{fill:#333}#mermaid-svg-dLj7pxYkffthaq6H #crosshead path{fill:#333;stroke:#333}#mermaid-svg-dLj7pxYkffthaq6H .messageText{fill:#333;stroke:#333}#mermaid-svg-dLj7pxYkffthaq6H .labelBox{stroke:#ccf;fill:#ECECFF}#mermaid-svg-dLj7pxYkffthaq6H .labelText,#mermaid-svg-dLj7pxYkffthaq6H .labelText>tspan{fill:#000;stroke:none}#mermaid-svg-dLj7pxYkffthaq6H .loopText,#mermaid-svg-dLj7pxYkffthaq6H .loopText>tspan{fill:#000;stroke:none}#mermaid-svg-dLj7pxYkffthaq6H .loopLine{stroke-width:2px;stroke-dasharray:2, 2;stroke:#ccf;fill:#ccf}#mermaid-svg-dLj7pxYkffthaq6H .note{stroke:#aa3;fill:#fff5ad}#mermaid-svg-dLj7pxYkffthaq6H .noteText,#mermaid-svg-dLj7pxYkffthaq6H .noteText>tspan{fill:#000;stroke:none}#mermaid-svg-dLj7pxYkffthaq6H .activation0{fill:#f4f4f4;stroke:#666}#mermaid-svg-dLj7pxYkffthaq6H .activation1{fill:#f4f4f4;stroke:#666}#mermaid-svg-dLj7pxYkffthaq6H .activation2{fill:#f4f4f4;stroke:#666}#mermaid-svg-dLj7pxYkffthaq6H .mermaid-main-font{font-family:"trebuchet ms", 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.statediagram-cluster.statediagram-cluster-alt .inner{fill:#e0e0e0}#mermaid-svg-dLj7pxYkffthaq6H .statediagram-cluster .inner{rx:0;ry:0}#mermaid-svg-dLj7pxYkffthaq6H .statediagram-state rect.basic{rx:5px;ry:5px}#mermaid-svg-dLj7pxYkffthaq6H .statediagram-state rect.divider{stroke-dasharray:10,10;fill:#efefef}#mermaid-svg-dLj7pxYkffthaq6H .note-edge{stroke-dasharray:5}#mermaid-svg-dLj7pxYkffthaq6H .statediagram-note rect{fill:#fff5ad;stroke:#aa3;stroke-width:1px;rx:0;ry:0}:root{--mermaid-font-family: '"trebuchet ms", verdana, arial';--mermaid-font-family: "Comic Sans MS", "Comic Sans", cursive}#mermaid-svg-dLj7pxYkffthaq6H .error-icon{fill:#522}#mermaid-svg-dLj7pxYkffthaq6H .error-text{fill:#522;stroke:#522}#mermaid-svg-dLj7pxYkffthaq6H .edge-thickness-normal{stroke-width:2px}#mermaid-svg-dLj7pxYkffthaq6H .edge-thickness-thick{stroke-width:3.5px}#mermaid-svg-dLj7pxYkffthaq6H .edge-pattern-solid{stroke-dasharray:0}#mermaid-svg-dLj7pxYkffthaq6H .edge-pattern-dashed{stroke-dasharray:3}#mermaid-svg-dLj7pxYkffthaq6H .edge-pattern-dotted{stroke-dasharray:2}#mermaid-svg-dLj7pxYkffthaq6H .marker{fill:#333}#mermaid-svg-dLj7pxYkffthaq6H .marker.cross{stroke:#333}:root { --mermaid-font-family: "trebuchet ms", verdana, arial;}#mermaid-svg-dLj7pxYkffthaq6H {color: rgba(0, 0, 0, 0.75);font: ;}gopt_f77_methodsforce_env_methods>>force_env_methods.F>>force_env_calc_energy_force()force_env_calc_energy_force

force_env_calc_energy_force

motion

几何优化bfgs算法

bfgs_optimizer

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.edge-pattern-dashed{stroke-dasharray:3}#mermaid-svg-b88sTt5jmD2RlhAZ .edge-pattern-dotted{stroke-dasharray:2}#mermaid-svg-b88sTt5jmD2RlhAZ .marker{fill:#333}#mermaid-svg-b88sTt5jmD2RlhAZ .marker.cross{stroke:#333}:root { --mermaid-font-family: "trebuchet ms", verdana, arial;}#mermaid-svg-b88sTt5jmD2RlhAZ {color: rgba(0, 0, 0, 0.75);font: ;}cp_geo_opt_lowbfgs_optimizer>>motion/bfgs_optimizer.F>>geoopt_bfgs()geoopt_bfgs>>motion/bfgs_optimizer.F>>cp_eval_atgopt_f77_methods>>motion/gopt_f77_methods.F>>cp_eval_at()geoopt_bfgscp_eval_at

geo_opt

几何优化模块

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.doneCrit3{stroke:#f88;fill:#d3d3d3;stroke-width:2;cursor:pointer;shape-rendering:crispEdges}#mermaid-svg-qiENDF3C15d3m9wz .milestone{transform:rotate(45deg) scale(0.8, 0.8)}#mermaid-svg-qiENDF3C15d3m9wz .milestoneText{font-style:italic}#mermaid-svg-qiENDF3C15d3m9wz .doneCritText0,#mermaid-svg-qiENDF3C15d3m9wz .doneCritText1,#mermaid-svg-qiENDF3C15d3m9wz .doneCritText2,#mermaid-svg-qiENDF3C15d3m9wz .doneCritText3{fill:#000 !important}#mermaid-svg-qiENDF3C15d3m9wz .activeCritText0,#mermaid-svg-qiENDF3C15d3m9wz .activeCritText1,#mermaid-svg-qiENDF3C15d3m9wz .activeCritText2,#mermaid-svg-qiENDF3C15d3m9wz .activeCritText3{fill:#000 !important}#mermaid-svg-qiENDF3C15d3m9wz .titleText{text-anchor:middle;font-size:18px;fill:#000;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-qiENDF3C15d3m9wz g.classGroup text{fill:#9370db;stroke:none;font-family:'trebuchet ms', verdana, 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#aggregationEnd{fill:#ECECFF;stroke:#9370db;stroke-width:1}#mermaid-svg-qiENDF3C15d3m9wz #dependencyStart{fill:#9370db;stroke:#9370db;stroke-width:1}#mermaid-svg-qiENDF3C15d3m9wz #dependencyEnd{fill:#9370db;stroke:#9370db;stroke-width:1}#mermaid-svg-qiENDF3C15d3m9wz #extensionStart{fill:#9370db;stroke:#9370db;stroke-width:1}#mermaid-svg-qiENDF3C15d3m9wz #extensionEnd{fill:#9370db;stroke:#9370db;stroke-width:1}#mermaid-svg-qiENDF3C15d3m9wz .commit-id,#mermaid-svg-qiENDF3C15d3m9wz .commit-msg,#mermaid-svg-qiENDF3C15d3m9wz .branch-label{fill:lightgrey;color:lightgrey;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-qiENDF3C15d3m9wz .pieTitleText{text-anchor:middle;font-size:25px;fill:#000;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-qiENDF3C15d3m9wz .slice{font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-qiENDF3C15d3m9wz g.stateGroup 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.box{stroke:none;stroke-width:0;fill:#ECECFF;opacity:0.7}#mermaid-svg-qiENDF3C15d3m9wz .edgeLabel text{fill:#333}#mermaid-svg-qiENDF3C15d3m9wz .stateLabel text{fill:#000;font-size:10px;font-weight:bold;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-qiENDF3C15d3m9wz .node circle.state-start{fill:black;stroke:black}#mermaid-svg-qiENDF3C15d3m9wz .node circle.state-end{fill:black;stroke:white;stroke-width:1.5}#mermaid-svg-qiENDF3C15d3m9wz #statediagram-barbEnd{fill:#9370db}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-cluster rect{fill:#ECECFF;stroke:#9370db;stroke-width:1px}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-cluster rect.outer{rx:5px;ry:5px}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-state .divider{stroke:#9370db}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-state .title-state{rx:5px;ry:5px}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-cluster.statediagram-cluster .inner{fill:white}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-cluster.statediagram-cluster-alt .inner{fill:#e0e0e0}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-cluster .inner{rx:0;ry:0}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-state rect.basic{rx:5px;ry:5px}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-state rect.divider{stroke-dasharray:10,10;fill:#efefef}#mermaid-svg-qiENDF3C15d3m9wz .note-edge{stroke-dasharray:5}#mermaid-svg-qiENDF3C15d3m9wz .statediagram-note rect{fill:#fff5ad;stroke:#aa3;stroke-width:1px;rx:0;ry:0}:root{--mermaid-font-family: '"trebuchet ms", verdana, arial';--mermaid-font-family: "Comic Sans MS", "Comic Sans", cursive}#mermaid-svg-qiENDF3C15d3m9wz .error-icon{fill:#522}#mermaid-svg-qiENDF3C15d3m9wz .error-text{fill:#522;stroke:#522}#mermaid-svg-qiENDF3C15d3m9wz .edge-thickness-normal{stroke-width:2px}#mermaid-svg-qiENDF3C15d3m9wz .edge-thickness-thick{stroke-width:3.5px}#mermaid-svg-qiENDF3C15d3m9wz .edge-pattern-solid{stroke-dasharray:0}#mermaid-svg-qiENDF3C15d3m9wz .edge-pattern-dashed{stroke-dasharray:3}#mermaid-svg-qiENDF3C15d3m9wz .edge-pattern-dotted{stroke-dasharray:2}#mermaid-svg-qiENDF3C15d3m9wz .marker{fill:#333}#mermaid-svg-qiENDF3C15d3m9wz .marker.cross{stroke:#333}:root { --mermaid-font-family: "trebuchet ms", verdana, arial;}#mermaid-svg-qiENDF3C15d3m9wz {color: rgba(0, 0, 0, 0.75);font: ;}cp2k_rungeo_opt>>motion/geo_opt.F>>cp_geo_opt()cp_geo_opt_low()cp_geo_opt>>motion/geo_opt.F>>cp_geo_opt_lowcp_geo_opt_low>>motion/geo_opt.F>>geoopt_bfgsbfgs_optimizer>>motion/bfgs_optimizer.F>>geoopt_bfgs()cp_geo_optgeoopt_bfgs

gopt_f77_methods

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#sequencenumber{fill:#333}#mermaid-svg-wiMmYiviqZlrdQZC #crosshead path{fill:#333;stroke:#333}#mermaid-svg-wiMmYiviqZlrdQZC .messageText{fill:#333;stroke:#333}#mermaid-svg-wiMmYiviqZlrdQZC .labelBox{stroke:#ccf;fill:#ECECFF}#mermaid-svg-wiMmYiviqZlrdQZC .labelText,#mermaid-svg-wiMmYiviqZlrdQZC .labelText>tspan{fill:#000;stroke:none}#mermaid-svg-wiMmYiviqZlrdQZC .loopText,#mermaid-svg-wiMmYiviqZlrdQZC .loopText>tspan{fill:#000;stroke:none}#mermaid-svg-wiMmYiviqZlrdQZC .loopLine{stroke-width:2px;stroke-dasharray:2, 2;stroke:#ccf;fill:#ccf}#mermaid-svg-wiMmYiviqZlrdQZC .note{stroke:#aa3;fill:#fff5ad}#mermaid-svg-wiMmYiviqZlrdQZC .noteText,#mermaid-svg-wiMmYiviqZlrdQZC .noteText>tspan{fill:#000;stroke:none}#mermaid-svg-wiMmYiviqZlrdQZC .activation0{fill:#f4f4f4;stroke:#666}#mermaid-svg-wiMmYiviqZlrdQZC .activation1{fill:#f4f4f4;stroke:#666}#mermaid-svg-wiMmYiviqZlrdQZC .activation2{fill:#f4f4f4;stroke:#666}#mermaid-svg-wiMmYiviqZlrdQZC .mermaid-main-font{font-family:"trebuchet ms", verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-wiMmYiviqZlrdQZC .section{stroke:none;opacity:0.2}#mermaid-svg-wiMmYiviqZlrdQZC .section0{fill:rgba(102,102,255,0.49)}#mermaid-svg-wiMmYiviqZlrdQZC .section2{fill:#fff400}#mermaid-svg-wiMmYiviqZlrdQZC .section1,#mermaid-svg-wiMmYiviqZlrdQZC .section3{fill:#fff;opacity:0.2}#mermaid-svg-wiMmYiviqZlrdQZC .sectionTitle0{fill:#333}#mermaid-svg-wiMmYiviqZlrdQZC .sectionTitle1{fill:#333}#mermaid-svg-wiMmYiviqZlrdQZC .sectionTitle2{fill:#333}#mermaid-svg-wiMmYiviqZlrdQZC .sectionTitle3{fill:#333}#mermaid-svg-wiMmYiviqZlrdQZC .sectionTitle{text-anchor:start;font-size:11px;text-height:14px;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-wiMmYiviqZlrdQZC .grid .tick{stroke:#d3d3d3;opacity:0.8;shape-rendering:crispEdges}#mermaid-svg-wiMmYiviqZlrdQZC .grid .tick text{font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-wiMmYiviqZlrdQZC .grid path{stroke-width:0}#mermaid-svg-wiMmYiviqZlrdQZC .today{fill:none;stroke:red;stroke-width:2px}#mermaid-svg-wiMmYiviqZlrdQZC .task{stroke-width:2}#mermaid-svg-wiMmYiviqZlrdQZC .taskText{text-anchor:middle;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-wiMmYiviqZlrdQZC .taskText:not([font-size]){font-size:11px}#mermaid-svg-wiMmYiviqZlrdQZC .taskTextOutsideRight{fill:#000;text-anchor:start;font-size:11px;font-family:'trebuchet ms', verdana, arial;font-family:var(--mermaid-font-family)}#mermaid-svg-wiMmYiviqZlrdQZC .taskTextOutsideLeft{fill:#000;text-anchor:end;font-size:11px}#mermaid-svg-wiMmYiviqZlrdQZC .task.clickable{cursor:pointer}#mermaid-svg-wiMmYiviqZlrdQZC .taskText.clickable{cursor:pointer;fill:#003163 !important;font-weight:bold}#mermaid-svg-wiMmYiviqZlrdQZC .taskTextOutsideLeft.clickable{cursor:pointer;fill:#003163 !important;font-weight:bold}#mermaid-svg-wiMmYiviqZlrdQZC .taskTextOutsideRight.clickable{cursor:pointer;fill:#003163 !important;font-weight:bold}#mermaid-svg-wiMmYiviqZlrdQZC .taskText0,#mermaid-svg-wiMmYiviqZlrdQZC .taskText1,#mermaid-svg-wiMmYiviqZlrdQZC .taskText2,#mermaid-svg-wiMmYiviqZlrdQZC .taskText3{fill:#fff}#mermaid-svg-wiMmYiviqZlrdQZC .task0,#mermaid-svg-wiMmYiviqZlrdQZC .task1,#mermaid-svg-wiMmYiviqZlrdQZC .task2,#mermaid-svg-wiMmYiviqZlrdQZC .task3{fill:#8a90dd;stroke:#534fbc}#mermaid-svg-wiMmYiviqZlrdQZC .taskTextOutside0,#mermaid-svg-wiMmYiviqZlrdQZC .taskTextOutside2{fill:#000}#mermaid-svg-wiMmYiviqZlrdQZC .taskTextOutside1,#mermaid-svg-wiMmYiviqZlrdQZC .taskTextOutside3{fill:#000}#mermaid-svg-wiMmYiviqZlrdQZC .active0,#mermaid-svg-wiMmYiviqZlrdQZC .active1,#mermaid-svg-wiMmYiviqZlrdQZC .active2,#mermaid-svg-wiMmYiviqZlrdQZC .active3{fill:#bfc7ff;stroke:#534fbc}#mermaid-svg-wiMmYiviqZlrdQZC .activeText0,#mermaid-svg-wiMmYiviqZlrdQZC .activeText1,#mermaid-svg-wiMmYiviqZlrdQZC .activeText2,#mermaid-svg-wiMmYiviqZlrdQZC 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