886b041c03
Removed normalization of the AOs
2016-03-28 15:42:24 +02:00
756f2ccea4
Added Rousset FKMC algorithm
2016-03-17 15:56:24 +01:00
194b1f750c
Changed norm of MOs when the fitcusp is used
2016-03-17 15:41:47 +01:00
010c3374a4
Lagrange interpolation in pseudo
2016-01-29 19:17:29 +01:00
ec7fcc9896
Corrected install download command
2016-01-21 01:28:04 +01:00
0bb99ed8db
SRMC acceleration
2016-01-19 00:21:13 +01:00
97c663e520
Forgot srmc_step.irp.f file in previous commit
2016-01-18 20:31:24 +01:00
c56c3ea851
Smaller time step errors
...
- Implemented SRMC and DMC
- Using (E_new+E_old)/2 in DMC weight reduces time step errors
- Branching weight is present in E_loc accumulation
- Introduces Error in Message.ml
2016-01-18 20:17:37 +01:00
55d3c7b68a
Removed dead code
2016-01-14 17:08:28 +01:00
d878b5d33b
Repaired broken DMC
2016-01-14 16:25:59 +01:00
75d099a2e8
Fixed DMC
2016-01-14 13:07:44 +01:00
b19cde6bf4
Projection time is now in input parameter
2016-01-12 23:57:45 +01:00
76d2e4a491
Trapped max is 20, corrected bug in wDMC weights (+1)
2016-01-12 22:05:22 +01:00
837435f646
Avoid node crossings
2016-01-12 21:42:37 +01:00
3a61f4df23
Removed ao_value and psi_grad_x
2016-01-11 22:52:47 +01:00
a15f3ae2b1
Works with gfortran. Fixed ezfio.ml compiling problem.
2015-12-29 00:48:17 +01:00
ca07066e06
Merge branch 'master' of github.com:scemama/qmcchem
2015-12-22 22:19:03 +01:00
517ddf99d0
Normalization of the contracted AOs
2015-12-22 22:18:37 +01:00
4981bbe9e2
Fixed non-compiling bugs
2015-12-20 01:29:59 +01:00
778b0cc826
Removed derviatives
2015-12-20 01:27:24 +01:00
d30ed3448f
Derivlist empty
2015-12-20 01:24:19 +01:00
0bacfffb32
build.ninja in ocaml
2015-12-20 01:21:51 +01:00
6eb9a00101
Added scripts
2015-12-20 01:09:14 +01:00
99e4ad9e12
Full fortran sources
2015-12-20 00:54:56 +01:00
9580050b80
Added AO
2015-12-19 03:32:49 +01:00
ea185b405f
Added some .irp.f files
2015-12-19 03:29:52 +01:00
