17 #ifndef ERKALE_CHECKPOINT
18 #define ERKALE_CHECKPOINT
33 #define ERKALE_CHKVER 2
83 void write(
const std::string & name, hbool_t val);
85 void read(
const std::string & name, hbool_t & val);
103 bool exist(
const std::string & name);
112 void remove(
const std::string & name);
120 void write(
const std::string & name,
const arma::mat & mat);
123 void read(
const std::string & name, arma::mat & mat);
126 void cwrite(
const std::string & name,
const arma::cx_mat & mat);
128 void cread(
const std::string & name, arma::cx_mat & mat);
131 void write(
const std::string & name,
const std::vector<double> & v);
133 void read(
const std::string & name, std::vector<double> & v);
136 void write(
const std::string & name,
const std::vector<hsize_t> & v);
138 void read(
const std::string & name, std::vector<hsize_t> & v);
151 void write(
const std::string & name,
double val);
153 void read(
const std::string & name,
double & val);
156 void write(
const std::string & name,
int val);
158 void read(
const std::string & name,
int & val);
161 void write(
const std::string & name, hsize_t val);
163 void read(
const std::string & name, hsize_t & val);
166 void write(
const std::string & name,
bool val);
168 void read(
const std::string & name,
bool & val);
171 void write(
const std::string & name,
const std::string & val);
173 void read(
const std::string & name, std::string & val);
177 bool file_exists(
const std::string & name);
180 std::string get_cwd();
182 void change_dir(std::string dir,
bool create=
false);
185 std::string tempname();
hid_t file
The checkpoint file.
Definition: checkpoint.h:78
hsize_t ind
Index of nucleus.
Definition: checkpoint.h:53
void flush()
Flush the data.
Definition: checkpoint.cpp:91
hsize_t cenind
Index of center.
Definition: checkpoint.h:42
void read(const std::string &name, hbool_t &val)
Read value.
Definition: checkpoint.cpp:1053
bool exist(const std::string &name)
Does the entry exist in the file?
Definition: checkpoint.cpp:100
void write(const std::string &name, hbool_t val)
Save value.
Definition: checkpoint.cpp:1016
void close()
Close the file.
Definition: checkpoint.cpp:83
void cread(const std::string &name, arma::cx_mat &mat)
Read complex matrix.
Definition: checkpoint.cpp:230
Energy info.
Definition: scf.h:83
hsize_t indstart
First function on shell.
Definition: checkpoint.h:44
int Z
Charge.
Definition: checkpoint.h:63
Fixed-length data for shell.
Definition: checkpoint.h:36
void open()
Open the file.
Definition: checkpoint.cpp:63
void cwrite(const std::string &name, const arma::cx_mat &mat)
Save complex matrix.
Definition: checkpoint.cpp:222
hbool_t uselm
Are spherical harmonics used?
Definition: checkpoint.h:40
bool writemode
Is file open for writing?
Definition: checkpoint.h:73
double ry
y coordinate
Definition: checkpoint.h:57
double rz
z coordinate
Definition: checkpoint.h:59
bool is_open() const
Is the file open?
Definition: checkpoint.cpp:96
double rx
x coordinate
Definition: checkpoint.h:55
Checkpoint(const std::string &filename, bool write, bool trunc=true)
Create checkpoint file.
Definition: checkpoint.cpp:25
Basis set.
Definition: basis.h:187
~Checkpoint()
Destructor.
Definition: checkpoint.cpp:58
Nucleus type.
Definition: checkpoint.h:51
hbool_t bsse
Counterpoise?
Definition: checkpoint.h:61
bool opend
Is the file open.
Definition: checkpoint.h:76
int am
Angular momentum of shell.
Definition: checkpoint.h:38
std::string filename
Name of the file.
Definition: checkpoint.h:71
Checkpointing class.
Definition: checkpoint.h:69