| Revision | 310277e252d1452a7b6f5b229e3c915a7799e0a9 (tree) |
|---|---|
| Zeit | 2011-10-01 00:06:59 |
| Autor | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
Include files are arranged.
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@168 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/MolDS.cpp (diff)
src/cndo/Cndo2.h (diff) src/indo/Indo.h (diff)
src/input.in (diff) src/zindo/ZindoS.h (diff)| @@ -28,11 +28,12 @@ | ||
| 28 | 28 | #include"base/InputParser.h" |
| 29 | 29 | #include"base/Parameters.h" |
| 30 | 30 | #include"base/GTOExpansionSTO.h" |
| 31 | +#include"base/RealSphericalHarmonicsIndex.h" | |
| 32 | +#include"mkl_wrapper/LapackWrapper.h" | |
| 31 | 33 | #include"cndo/Cndo2.h" |
| 32 | 34 | #include"indo/Indo.h" |
| 33 | 35 | #include"zindo/ZindoS.h" |
| 34 | 36 | #include"md/Md.h" |
| 35 | -#include"mkl_wrapper/LapackWrapper.h" | |
| 36 | 37 | |
| 37 | 38 | |
| 38 | 39 |
| @@ -1,25 +1,12 @@ | ||
| 1 | 1 | #ifndef INCLUDED_CNDO |
| 2 | 2 | #define INCLUDED_CNDO |
| 3 | 3 | |
| 4 | -#include<stdio.h> | |
| 5 | -#include<stdlib.h> | |
| 6 | -#include<math.h> | |
| 7 | -#include<iostream> | |
| 8 | -#include<sstream> | |
| 9 | -#include<vector> | |
| 10 | -#include"../base/Molecule.h" | |
| 11 | -#include"../base/atoms/Atom.h" | |
| 12 | -#include"../base/MathUtilities.h" | |
| 13 | -#include"../base/RealSphericalHarmonicsIndex.h" | |
| 14 | -#include"../mkl_wrapper/LapackWrapper.h" | |
| 15 | - | |
| 16 | 4 | using namespace std; |
| 17 | 5 | using namespace MolDS_base; |
| 18 | 6 | using namespace MolDS_base_atoms; |
| 19 | 7 | |
| 20 | 8 | namespace MolDS_cndo{ |
| 21 | 9 | |
| 22 | - | |
| 23 | 10 | /*** |
| 24 | 11 | * Refferences for Cndo2 are [PB_1970], [PSS_1965], and [PS_1965]. |
| 25 | 12 | */ |
| @@ -1,13 +1,6 @@ | ||
| 1 | 1 | #ifndef INCLUDED_INDO |
| 2 | 2 | #define INCLUDED_INDO |
| 3 | 3 | |
| 4 | -#include<stdio.h> | |
| 5 | -#include<stdlib.h> | |
| 6 | -#include<math.h> | |
| 7 | -#include<iostream> | |
| 8 | -#include<vector> | |
| 9 | -#include"../cndo/Cndo2.h" | |
| 10 | - | |
| 11 | 4 | using namespace std; |
| 12 | 5 | using namespace MolDS_base; |
| 13 | 6 | using namespace MolDS_base_atoms; |
| @@ -1,8 +1,8 @@ | ||
| 1 | 1 | // example of the input file |
| 2 | 2 | THEORY |
| 3 | 3 | //cndo/2 |
| 4 | - indo | |
| 5 | - //zindo/s | |
| 4 | + //indo | |
| 5 | + zindo/s | |
| 6 | 6 | //none |
| 7 | 7 | //principal_axes |
| 8 | 8 | //translate |
| @@ -19,7 +19,7 @@ SCF | ||
| 19 | 19 | diis_end_error 0.00000002 |
| 20 | 20 | SCF_END |
| 21 | 21 | |
| 22 | -//CIS | |
| 22 | +CIS | |
| 23 | 23 | // davidson yes |
| 24 | 24 | // active_occ 100 |
| 25 | 25 | // active_vir 100 |
| @@ -27,7 +27,7 @@ SCF_END | ||
| 27 | 27 | // max_iter 200 |
| 28 | 28 | // max_dim 100 |
| 29 | 29 | // norm_tol 0.000001 |
| 30 | -//CIS_END | |
| 30 | +CIS_END | |
| 31 | 31 | |
| 32 | 32 | MD |
| 33 | 33 | // total_steps 20 |
| @@ -1,13 +1,6 @@ | ||
| 1 | 1 | #ifndef INCLUDED_ZINDOS |
| 2 | 2 | #define INCLUDED_ZINDOS |
| 3 | 3 | |
| 4 | -#include<stdio.h> | |
| 5 | -#include<stdlib.h> | |
| 6 | -#include<math.h> | |
| 7 | -#include<iostream> | |
| 8 | -#include<vector> | |
| 9 | -#include"../cndo/Cndo2.h" | |
| 10 | - | |
| 11 | 4 | using namespace std; |
| 12 | 5 | using namespace MolDS_base; |
| 13 | 6 | using namespace MolDS_base_atoms; |
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