Pseudo-Corrected NaN in pseudo-potentials

config/ifort.cfg

@@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
 # 0 : Deactivate
 # 
 [OPTION]
-MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+MODE    : DEBUG      ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 1          ; Enable cache_compile.py
 OPENMP  : 1          ; Append OpenMP flags
 

configure

@@ -17,9 +17,11 @@ Options:
                   who contains a binary, than you can compile then
                   individualy if you want
 
-Example:
+Examples:
 
     ./configure config/gfortran.cfg --production
+    ./configure config/ifort.cfg    --development
+
 
 """
 

plugins/Full_CI/.gitignore

@@ -26,7 +26,7 @@ MOGuess
 Nuclei
 Hartree_Fock
 Properties
-target_pt2
 full_ci_no_skip
-full_ci
-var_pt2_ratio
+target_pt2
+var_pt2_ratio
+full_ci

plugins/Hartree_Fock/.gitignore

@@ -1,4 +1,4 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
+# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py 
 IRPF90_temp
 IRPF90_man
 irpf90_entities

src/Determinants/.gitignore

@@ -1,4 +1,4 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
+# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py 
 IRPF90_temp
 IRPF90_man
 irpf90_entities
@@ -19,10 +19,11 @@ AO_Basis
 Electrons
 Nuclei
 Integrals_Bielec
-guess_triplet
 guess_singlet
+guess_triplet
 truncate_wf
 save_natorb
-program_initial_determinants
+guess_doublet
 det_svd
-guess_doublet
+save_for_casino
+program_initial_determinants

src/Integrals_Monoelec/.gitignore

@@ -1,4 +1,4 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
+# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py 
 IRPF90_temp
 IRPF90_man
 irpf90_entities
@@ -16,5 +16,5 @@ Pseudo
 AO_Basis
 Electrons
 Nuclei
-check_orthonormality
-save_ortho_mos
+save_ortho_mos
+check_orthonormality

src/Integrals_Monoelec/pseudopot.f90

@@ -728,23 +728,30 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
    accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
   enddo
   Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3))
-  !bigI frequantly is null
+  !bigI frequently is null
   return
  endif
 
  freal=dexp(-g_a*ac**2-g_b*bc**2)
  
- d2=0.d0
+ d2 = 0.d0
  do i=1,3
-  d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
-  d2=d2+d(i)**2
+  d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i)) 
+  d2=d2+d(i)*d(i)
  enddo
  d2=dsqrt(d2)
  dreal=2.d0*d2
 
+
  theta_DC0=dacos(d(3)/d2)
  phi_DC0=datan2(d(2)/d2,d(1)/d2)
 
+ if (isnan(theta_DC0).or.isnan(phi_DC0)) then
+   print *,  'NaN in /src/Integrals_Monoelec/pseudopot.f90 at line 449.'
+   print *,  'Try to break symmetry in your molecule (1.-16 is OK).'
+   stop 1
+ endif
+
 allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
 allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
 

src/MOGuess/.gitignore

@@ -1,4 +1,4 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
+# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py 
 IRPF90_temp
 IRPF90_man
 irpf90_entities