LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-19 04:22:36 +01:00
Code Issues Releases Wiki Activity

Removed ZMQ in 4idx (temporary)

Browse Source
This commit is contained in:
Anthony Scemama 2017-12-18 11:26:38 +01:00
parent cf28b687e0
commit 9196d3064e
2 changed files with 8 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/Determinants/density_matrix.irp.f
View File

@ -368,7 +368,7 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
END_DOC
logical :: exists
state_average_weight = 0.d0
state_average_weight = 1.d0
call ezfio_has_state_average_weight(exists)
if (exists) then
call ezfio_get_state_average_weight(state_average_weight)

14
src/Integrals_Bielec/mo_bi_integrals.irp.f
View File

@ -124,16 +124,16 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
else
! call add_integrals_to_map(full_ijkl_bitmask_4)
call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, &
mo_coef, size(mo_coef,1), &
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
! call four_index_transform_block(ao_integrals_map,mo_integrals_map, &
! call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, &
! mo_coef, size(mo_coef,1), &
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
!
call four_index_transform_block(ao_integrals_map,mo_integrals_map, &
mo_coef, size(mo_coef,1), &
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
!
! call four_index_transform(ao_integrals_map,mo_integrals_map, &
! mo_coef, size(mo_coef,1), &
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &