<commit_before>
## qm
An implementation from scratch of the electronic structure model of \[[1]\];
see \[[2]\] for details.

---

### requirements
* `GNU/Linux` or `Cygwin`
* `make`
* `gcc >= 4.7`

### build
```
make qm
make test
```

### usage
```
./qm qm_m.in <molecule>.{in,out}
```
#### command line options:
* `conv:%lf`  – scf convergence criterion
* `it:%d`     – number of iterations
* `print:%d`  – printing options (1 – default, 2 – print scf vectors, 3 – print atomic charges and bond orders)
* `read:%s`   – file name for reading scf vectors
* `write:%s`  – file name for saving scf vectors
* `field:%lf,%lf,%lf` – applied electric field (with the opposite sign), ![nabla phi](https://latex.codecogs.com/gif.latex?\inline \nabla\phi\equiv-\vec E)

---

### files

`qm_m.in`  –
the file with the set of parameters
(slightly modified `qm.in` \[[1a]\]).
<commit_msg>README: diis<commit_after>
## qm
An implementation from scratch of the electronic structure model of \[[1]\];
see \[[2]\] for details.

---

### requirements
* `GNU/Linux` or `Cygwin`
* `make`
* `gcc >= 4.7`

### build
```
make qm
make test
```

### usage
```
./qm qm_m.in <molecule>.{in,out}
```
#### command line options:
* `conv:%lf`  – scf convergence criterion
* `it:%d,%d`  – number of iterations / size of diis subspace
* `print:%d`  – printing options (1 – default, 2 – print scf vectors, 3 – print atomic charges and bond orders)
* `read:%s`   – file name for reading scf vectors
* `write:%s`  – file name for saving scf vectors
* `diis:%d`   – scf algorithm (0 – straightforward procedure, 1 – diis (default))
* `field:%lf,%lf,%lf` – applied electric field (with the opposite sign), i.e. ![nabla phi](https://latex.codecogs.com/gif.latex?\inline \nabla\phi\equiv-\vec E)

---

### files

`qm_m.in`  –
the file with the set of parameters
(slightly modified `qm.in` \[[1a]\]).

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