LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-09 12:44:07 +01:00
Code Issues Releases Wiki Activity

Dummy read in integrals when restart

Browse Source
This commit is contained in:
Anthony Scemama 2017-02-08 20:58:18 +01:00
parent 9a7db910d9
commit 3b935080b4
1 changed files with 6 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/Utils/map_functions.irp.f
View File

@ -113,6 +113,12 @@ subroutine map_load_from_disk(filename,map)
do j=1,n_elements
x = x + map % map(i) % value(j)
l = iand(l,map % map(i) % key(j))
if (map % map(i) % value(j) > 1.e30) then
stop 'Error in integrals file'
endif
if (map % map(i) % key(j) < 0) then
stop 'Error in integrals file'
endif
enddo
enddo
map % sorted = x>0 .or. l == 0_8