Home
last modified time | relevance | path

Searched refs:bq_energy (Results 1 – 4 of 4) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/
H A Dqmmm_output.F166 bq_energy = bq_el_energy + bq_nuc_energy
167 eqm0 = qm_energy-bq_energy
177 if(bq_energy.ne.0.0d0) then
250 double precision bq_energy
276 bq_energy = bq_el_energy + bq_nuc_energy
277 eqm0 = qm_energy-bq_energy
288 if(bq_energy.ne.0.0d0) then
323 double precision bq_energy
342 $ bq_energy = 0.0d0
352 if(bq_energy.ne.0.0d0)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/qmmm/
H A Dqmmm_output.F166 bq_energy = bq_el_energy + bq_nuc_energy
167 eqm0 = qm_energy-bq_energy
177 if(bq_energy.ne.0.0d0) then
250 double precision bq_energy
276 bq_energy = bq_el_energy + bq_nuc_energy
277 eqm0 = qm_energy-bq_energy
288 if(bq_energy.ne.0.0d0) then
323 double precision bq_energy
342 $ bq_energy = 0.0d0
352 if(bq_energy.ne.0.0d0)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mm/
H A Dmm_data.F561 double precision bq_energy local
592 bq_energy = bq_el_energy + bq_nuc_energy
602 if(bq_energy.ne.0.0d0) then
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mm/
H A Dmm_data.F561 double precision bq_energy local
592 bq_energy = bq_el_energy + bq_nuc_energy
602 if(bq_energy.ne.0.0d0) then