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Save or read orbitals in text format, portable and readable by MADNESS group #498

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328bb23
Fix default vdW radii (#463)
Gabrielgerez Sep 26, 2023
6a5a348
add readthedocs.yml, same as for MRCPP
Gabrielgerez Sep 27, 2023
096725a
Manually add requirements to .readthedocs.yml
Gabrielgerez Sep 27, 2023
d5becc8
attempt 2 at setting up requirements
Gabrielgerez Sep 27, 2023
bb93e8b
Fix typo in .readthedocs.yml
Gabrielgerez Sep 27, 2023
6c36768
Fix a second typo in .readthedocs.yml
Gabrielgerez Sep 27, 2023
7405a5f
Fix incoming build error in rtd
Gabrielgerez Oct 2, 2023
b4c5fa4
Update .readthedocs.yml
robertodr Oct 2, 2023
8cfc889
Pin sphinx
robertodr Oct 2, 2023
7f73667
Update betzy_example.job
gitpeterwind Oct 15, 2023
33ccfd7
cavity function used directly instead of projected first (#458)
gitpeterwind Nov 2, 2023
2c78b6c
Convert default radii to bohr when input units are not angstrom (#473)
robertodr Nov 20, 2023
ab5b6ad
Refactor the Permittivity function (#465)
Gabrielgerez Nov 21, 2023
b850d4a
Linear response with solvent (#471)
robertodr Nov 24, 2023
9849caa
Bugfix: critical sign error in magnetic properties
stigrj Jan 16, 2024
f17aa5a
Add test for magnetic properties
stigrj Jan 16, 2024
9dcd227
Validate cavity only if doing PCM
robertodr Feb 6, 2024
5366f2b
Tell user to specify radii explicitly when not known
robertodr Feb 6, 2024
cc9733c
add sqnm code
Apr 17, 2023
3092b7f
add readme of vcsqnm package
Apr 17, 2023
341cdf9
paritally finished structure of interface
Apr 17, 2023
0315e90
saves
Apr 18, 2023
ceea49e
improve print statement
Apr 18, 2023
f24ff5c
sketch of geopt working
Apr 18, 2023
a1e3f5f
remove unnecessary prints, adjust geopt params.
Apr 18, 2023
d017dac
read in old previous solution as initial guess
Apr 18, 2023
00eeb6f
add parameters, mpi barrier and return final result
moritzgubler Apr 19, 2023
b99815b
update intrface to geompetry optimizer
moritzgubler Apr 19, 2023
acefaff
added documentation and more output.
moritzgubler Apr 19, 2023
edabca3
added mpi todo.
moritzgubler Apr 19, 2023
31b8f41
add print for automatic step size guessing
moritzgubler Apr 19, 2023
2f50d3c
adjust print
moritzgubler Apr 19, 2023
baf2d44
adjust initial step size
moritzgubler Apr 19, 2023
932784c
Add geomerty optimizer input parameters
stigrj Apr 22, 2023
58e5fe3
Update input parser
stigrj Apr 22, 2023
548ac32
Make use of geometry optimization input parameters
stigrj Apr 22, 2023
ff32671
Fix geomopt input defaults
stigrj Apr 22, 2023
215c253
Add GeometryOptimizer.use_previous_guess input option
stigrj May 23, 2023
90a8c1c
Add some sentences to the documentation template
moritzgubler May 24, 2023
2e87a5c
add license informations
moritzgubler Aug 17, 2023
d9e9d24
merge historylist from initial repository.
moritzgubler Aug 18, 2023
ff75ab0
pass json as const
moritzgubler Aug 18, 2023
75fa30e
make position argument const
moritzgubler Aug 18, 2023
502edc4
improve get position function
moritzgubler Aug 18, 2023
d08cf47
impove energy and force mechanism and add documentation
moritzgubler Aug 18, 2023
b48a491
convert cout to cerr
moritzgubler Aug 18, 2023
6b35835
Update src/vc_sqnm/README.md
moritzgubler Aug 18, 2023
98cef2e
add missing ;
moritzgubler Aug 18, 2023
63db859
improve prints
moritzgubler Sep 1, 2023
b6745d6
write output json
moritzgubler Sep 1, 2023
d205805
format output
moritzgubler Sep 1, 2023
3d3eca7
Update mpi barrier comment
moritzgubler Oct 23, 2023
9583a26
remove old comment
moritzgubler Oct 23, 2023
6286ccd
dont copy scf results
moritzgubler Oct 23, 2023
1c0463e
improve signature of function
moritzgubler Oct 23, 2023
2314f02
imporve interface
moritzgubler Oct 23, 2023
0ff500c
improve interface
moritzgubler Oct 23, 2023
41df8b4
fix constant parameters
moritzgubler Oct 23, 2023
b3724eb
start work on manual
moritzgubler Oct 24, 2023
c083ee7
fix typo
moritzgubler Oct 24, 2023
c748639
more docs
moritzgubler Oct 24, 2023
c57a227
finalize docs
moritzgubler Oct 24, 2023
291e421
reference geopt docs
moritzgubler Oct 24, 2023
cde8793
print warning when the geometry optimization did
moritzgubler Oct 24, 2023
bfbbb7f
use mrchems print library for convergence warning.
moritzgubler Oct 24, 2023
1f7b823
Update geometry_optimization.rst
robertodr Oct 25, 2023
d9d3374
Add stub for SNQM test
robertodr Oct 30, 2023
0029d37
Flesh out test
robertodr Oct 30, 2023
cc126ea
Tweak geometry optiimizer printed output
stigrj Jan 29, 2024
d860972
adapt output json
moritzgubler Feb 1, 2024
8078bc0
also write xyz file
moritzgubler Feb 1, 2024
cb3dbef
remove prints
moritzgubler Feb 2, 2024
43350ee
pass additional argument
moritzgubler Feb 2, 2024
966b8ba
fix output units of xyz file
moritzgubler Feb 2, 2024
5b80166
add more comment in xyz file
moritzgubler Feb 2, 2024
1f18f4a
flush output stream
moritzgubler Feb 2, 2024
294c08c
use mrchem conversion factor
moritzgubler Feb 5, 2024
2eca088
correct numAtoms in xyz writer
moritzgubler Feb 6, 2024
f2b91a2
Add poisson-boltzmann to the SCRF (#450)
Gabrielgerez Feb 14, 2024
12fc171
XC by nodes
gitpeterwind Nov 26, 2023
99688b0
node based DFT implemented and tested for second order GGA
gitpeterwind Nov 30, 2023
0ffa8e2
mrcpp tag
gitpeterwind Nov 30, 2023
d51ddce
omp_threads as keyword in the MPI section to set the number of omp th…
gitpeterwind Dec 7, 2023
4540bf7
clean ups, comments
gitpeterwind Dec 9, 2023
910b582
superfast rotation in sad initial guess
gitpeterwind Dec 11, 2023
b859abd
use overlap from mrcpp, RRmaximizer slightly optimized
gitpeterwind Jan 1, 2024
6f6f4f6
update mrcpp git tag
gitpeterwind Jan 30, 2024
3aa8184
dummy
gitpeterwind Jan 31, 2024
1a9550f
Update fetch_mrcpp.cmake
ilfreddy Feb 6, 2024
c97ca5e
fix tests
gitpeterwind Feb 13, 2024
bca09e6
update mrcpp gittag
gitpeterwind Feb 14, 2024
c21df25
update test and mrcpp gittag
gitpeterwind Feb 15, 2024
140c04f
update test li_scf_pbe0 json file and gittag
gitpeterwind Feb 15, 2024
43b1400
doc OMP_NUM_THREADS
gitpeterwind Feb 20, 2024
aa44545
merge user_ref.rst
gitpeterwind Feb 20, 2024
6795f74
git rm unwanted files
gitpeterwind Feb 20, 2024
e40f5c1
Update doc/users/user_inp.rst
ilfreddy Feb 20, 2024
ff76b1e
Refactorization using component functions as Orbitals
gitpeterwind Aug 5, 2024
c48e883
compiles with Func methods instead of variable
gitpeterwind Aug 12, 2024
847d665
qmfunction tests passes
gitpeterwind Aug 14, 2024
4dde496
all tests passes except hessians
gitpeterwind Aug 22, 2024
53d2f77
all tests passes
gitpeterwind Aug 23, 2024
70f123e
some cleaning
gitpeterwind Aug 26, 2024
5acf7d1
compatibility for redefined mrcpp alloc
gitpeterwind Aug 26, 2024
3490ccf
conflict solved
gitpeterwind Aug 5, 2024
ef25796
compiles with Func methods instead of variable
gitpeterwind Aug 12, 2024
ab901a3
qmfunction tests passes
gitpeterwind Aug 14, 2024
a6bc9ba
all tests passes except hessians
gitpeterwind Aug 22, 2024
66947ac
all tests passes
gitpeterwind Aug 23, 2024
2fc0119
some cleaning
gitpeterwind Aug 26, 2024
a8bf937
compatibility for redefined mrcpp alloc
gitpeterwind Aug 26, 2024
81e088e
resolve conflict
gitpeterwind Aug 28, 2024
6c8f6ad
Refactorization using component functions as Orbitals
gitpeterwind Aug 5, 2024
df3940b
compiles with Func methods instead of variable
gitpeterwind Aug 12, 2024
e6f49f1
qmfunction tests passes
gitpeterwind Aug 14, 2024
b76793d
all tests passes except hessians
gitpeterwind Aug 22, 2024
f0e550d
all tests passes
gitpeterwind Aug 23, 2024
fe10cb7
some cleaning
gitpeterwind Aug 26, 2024
4e6d15e
compatibility for redefined mrcpp alloc
gitpeterwind Aug 26, 2024
cb6c427
multiplicative factor for momentum
gitpeterwind Aug 28, 2024
d39e0e5
merged
gitpeterwind Aug 28, 2024
c511191
Merge branch 'recover-latest' into UseComponents
gitpeterwind Aug 28, 2024
ba8fc9e
read and write orbitals in text format
gitpeterwind Dec 19, 2024
a454032
read and write set of orbitals
gitpeterwind Dec 23, 2024
0fbdf62
documentation
gitpeterwind Dec 30, 2024
12aee43
merged
gitpeterwind Jan 2, 2025
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40 changes: 40 additions & 0 deletions Tree.cpp
Original file line number Diff line number Diff line change
@@ -0,0 +1,40 @@
#include <map>
struct Node {
int rank; // 0 for root
int Parent_rank;
int Sibling_rank;
double *coefficients;
};
class Tree {
public:
int N = 0; // Number of nodes in the tree
int D; // Dimensionality of the tree
void insert(Node node){ // define a new node
Node * newnode = new Node;
newnode->rank = node.rank;
newnode->Parent_rank = node.Parent_rank;
newnode->Sibling_rank = node.Sibling_rank;
newnode->coefficients = new double[ncoefs];
for (int i=0; i<ncoefs; i++) newnode->coefficients[i]=node.coefficients[i];
nodemap[newnode->rank] = newnode;
N++;
};
Node get(int rank) {// fetch a node
Node node;
node =
};
Tree(int Dims){
D = Dims;
ncoefs = 1;
for (int i=0; i<Dims; i++) ncoefs*=2;
};
~Tree(){
for (int i=0; i<N; i++) delete[] (nodemap[i])->coefficients;
};
private:
std::map<int,Node*> nodemap;
int ncoefs;
};
int main() {

}
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6 changes: 6 additions & 0 deletions doc/users/omp
Original file line number Diff line number Diff line change
@@ -0,0 +1,6 @@

:omp_threads: Force the number of OpenMP threads.

**Type** ``int``

**Default** ``-1``
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