LCPQ/quantum_package
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2,768 Commits 6 Branches 5 Tags 93 MiB
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67 Commits

Author SHA1 Message Date
Anthony Scemama
a094629601 Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
Anthony Scemama
695df46a77 Accelerated H_core guess O(N4) -> O(N3) 2015-03-20 09:03:50 +01:00
Anthony Scemama
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
Anthony Scemama
2365aeb4da save energy in ezfio 2015-01-06 19:12:17 +01:00
Anthony Scemama
ea1a4523c1 Added ~mo_tot_num in MO_number.of_int 2014-10-30 12:25:20 +01:00
Manu
985562b645 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/MOGuess/NEEDED_MODULES
 2014-06-26 15:02:33 +02:00
Anthony Scemama
ff86d51c5f Hartree-Fock works well 2014-06-25 14:58:58 +02:00
Manu
fee0041769 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/MOGuess/NEEDED_MODULES
 2014-06-25 00:14:04 +02:00
Manu
3956533b84 add NEEDED_MODULES in MOguess 2014-06-25 00:13:17 +02:00
Anthony Scemama
62a5e15126 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Hartree_Fock/HF_density_matrix_ao.irp.f
	src/Hartree_Fock/mo_SCF_iterations.irp.f
	src/MOs/cholesky_mo.irp.f
 2014-06-19 22:42:49 +02:00
Anthony Scemama
89a7e3a644 DIIS on the way... 2014-06-19 17:58:45 +02:00
Anthony Scemama
40df4452cf Added missing NEEDED_MODULES 2014-06-12 16:21:20 +02:00
Anthony Scemama
62811d792b Bug in Lowdin orthonormalization openMP 2014-05-21 18:35:14 +02:00
Anthony Scemama
3e7c65d858 Updated documentation 2014-05-14 00:01:31 +02:00
Anthony Scemama
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00
Anthony Scemama
54d0f4161e Corrected OpenMP bugs 2014-04-26 01:18:26 +02:00
Anthony Scemama
cd418ee484 Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00