LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-04-25 17:54:44 +02:00
Code Releases Activity

Removed irrelevent dependency on cholesky

Browse Source
This commit is contained in:
Anthony Scemama 2025-01-31 11:40:49 +01:00
parent 3478e741a4
commit e1523c4929
2 changed files with 4 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -155,7 +155,7 @@ double precision function get_two_e_integral(i,j,k,l,map)
type(map_type), intent(inout) :: map
real(integral_kind) :: tmp
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache do_mo_cholesky mo_cholesky_double cholesky_mo_transp_sp cholesky_mo_transp
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache do_mo_cholesky
if (use_banned_excitation) then
if (banned_excitation(i,k)) then
@ -570,7 +570,7 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
type(map_type), intent(inout) :: map
integer :: i
double precision, external :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_cholesky_double cholesky_mo_transp cholesky_mo_transp_sp
PROVIDE mo_two_e_integrals_in_map mo_cholesky_double
if ( (mo_integrals_cache_min>1).or.(mo_integrals_cache_max<mo_num) ) then

5
src/tools/print_energy.irp.f
View File

@ -14,9 +14,8 @@ end
subroutine run
implicit none
call print_mol_properties
print *, psi_energy + nuclear_repulsion
call print_energy_components
call print_mol_properties
call print_energy_components
! print *, 'E(HF) = ', HF_energy
print *, 'E(CI) = ', psi_energy + nuclear_repulsion
! print *, ''