Fixed beta_rs

Add energy components
2024-11-08 22:43:38 +01:00 · 2019-06-17 09:44:01 +02:00 · 2019-06-17 09:39:05 +02:00
2 changed files with 2 additions and 1 deletions
--- a/src/dft_utils_one_e/ec_scan.irp.f
+++ b/src/dft_utils_one_e/ec_scan.irp.f
@ -95,6 +95,6 @@ end
 double precision function beta_rs(rs)
 implicit none
 double precision, intent(in) ::rs
- beta_rs(rs) = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
+ beta_rs = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)

 end
--- a/src/tools/print_ci_vectors.irp.f
+++ b/src/tools/print_ci_vectors.irp.f
@ -24,6 +24,7 @@ subroutine routine
 implicit none
 integer :: i,k
 integer :: degree
+ call print_energy_components
 do i = 1, N_det
  print *, 'Determinant ', i
  call debug_det(psi_det(1,1,i),N_int)
Author	SHA1	Message	Date
Anthony Scemama	9717223a4d	Fixed beta_rs	2019-06-17 09:44:01 +02:00
Anthony Scemama	5cb411d364	Add energy components	2019-06-17 09:39:05 +02:00