From a95f908c5ccbb52f551af9e4feb8ba4793092abb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 8 Apr 2016 14:41:14 +0200 Subject: [PATCH 1/2] Update README.md --- README.md | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index 24fb732..ba76183 100644 --- a/README.md +++ b/README.md @@ -90,12 +90,12 @@ $ ninja Example of a QMC=Chem calculation --------------------------------- -Calculation with the [quantum package](http://github.com/LCPQ/quantum_package) -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +1.Calculation with the [quantum package](http://github.com/LCPQ/quantum_package) -1) Create the ``xyz`` file containing the nuclear coordinates of the system -``` +Create the `xyz` file containing the nuclear coordinates of the system + +```bash $ cat > h2o.xyz << EOF 3 Water molecule @@ -105,31 +105,32 @@ H -0.239987 0.926627 0. EOF ``` -2) Choose a suitable basis set and create the [EZFIO database](https://github.com/LCPQ/ezfio) +Choose a suitable basis set and create the [EZFIO database](https://github.com/LCPQ/ezfio) ```bash $ qp_create_ezfio_from_xyz -b cc-pvdz h2o.xyz -o h2o ``` -3) Run the SCF calculation +Run the SCF calculation ```bash $ qp_run SCF h2o ``` -4) Run the CIPSI calculation +Run the CIPSI calculation ```bash $ qp_run full_ci h2o ``` -5) Transform the input for use in QMC=Chem +Transform the input for use in QMC=Chem ```bash $ qp_run save_for_qmcchem h2o ``` -FN-DMC calculation with QMC=Chem -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +2.FN-DMC calculation with QMC=Chem + Before using QMC=Chem, you need to load the environment variables: From fa84ab6fa297e2943b8ca52677948f10e9bc6207 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 24 Jun 2016 09:28:06 +0200 Subject: [PATCH 2/2] Bugs in SRMC corrected --- src/PROPERTIES/properties_general.irp.f | 12 ------------ src/SAMPLING/srmc_step.irp.f | 4 ++-- 2 files changed, 2 insertions(+), 14 deletions(-) diff --git a/src/PROPERTIES/properties_general.irp.f b/src/PROPERTIES/properties_general.irp.f index 3ef9e2f..b6c0ae9 100644 --- a/src/PROPERTIES/properties_general.irp.f +++ b/src/PROPERTIES/properties_general.irp.f @@ -47,18 +47,6 @@ BEGIN_PROVIDER [ double precision, wf_extension ] SOFT_TOUCH wf_extension_min wf_extension_max END_PROVIDER -BEGIN_PROVIDER [ double precision, srmc_pop_weight ] - implicit none - BEGIN_DOC - ! Weight of the SRMC population - END_DOC - srmc_pop_weight = pop_weight_mult - srmc_pop_weight_min = min(srmc_pop_weight,srmc_pop_weight_min) - srmc_pop_weight_max = max(srmc_pop_weight,srmc_pop_weight_max) - SOFT_TOUCH srmc_pop_weight_min srmc_pop_weight_max - -END_PROVIDER - BEGIN_PROVIDER [ double precision, drift_mod, (size_drift_mod) ] implicit none diff --git a/src/SAMPLING/srmc_step.irp.f b/src/SAMPLING/srmc_step.irp.f index 5e06331..836ddae 100644 --- a/src/SAMPLING/srmc_step.irp.f +++ b/src/SAMPLING/srmc_step.irp.f @@ -188,7 +188,7 @@ END_SHELL elec_coord(elec_num+1,1) += p*time_step elec_coord(elec_num+1,2) = E_loc - elec_coord(elec_num+1,3) = srmc_weight(i_walk) * pop_weight_mult + elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult do l=1,3 do i=1,elec_num+1 @@ -359,7 +359,7 @@ BEGIN_PROVIDER [ double precision, srmc_pop_weight_mult ] BEGIN_DOC ! Population weight of SRMC END_DOC - pop_weight_mult = pop_weight(srmc_projection) + srmc_pop_weight_mult = srmc_pop_weight(srmc_projection) END_PROVIDER BEGIN_PROVIDER [ integer, srmc_projection ]