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Pseudo-Corrected NaN in pseudo-potentials

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This commit is contained in:
Anthony Scemama 2015-07-03 15:42:12 +02:00
parent 72dbdff2c6
commit 0aff5aa468
8 changed files with 28 additions and 18 deletions
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2
config/ifort.cfg
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@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
# 0 : Deactivate # 0 : Deactivate
# #
[OPTION] [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 CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags OPENMP : 1 ; Append OpenMP flags

4
configure vendored
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@ -17,9 +17,11 @@ Options:
who contains a binary, than you can compile then who contains a binary, than you can compile then
individualy if you want individualy if you want
Example: Examples:
./configure config/gfortran.cfg --production ./configure config/gfortran.cfg --production
./configure config/ifort.cfg --development
""" """

4
plugins/Full_CI/.gitignore vendored
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@ -26,7 +26,7 @@ MOGuess
Nuclei Nuclei
Hartree_Fock Hartree_Fock
Properties Properties
target_pt2
full_ci_no_skip full_ci_no_skip
full_ci target_pt2
var_pt2_ratio var_pt2_ratio
full_ci

2
plugins/Hartree_Fock/.gitignore vendored
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@ -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_temp
IRPF90_man IRPF90_man
irpf90_entities irpf90_entities

9
src/Determinants/.gitignore vendored
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@ -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_temp
IRPF90_man IRPF90_man
irpf90_entities irpf90_entities
@ -19,10 +19,11 @@ AO_Basis
Electrons Electrons
Nuclei Nuclei
Integrals_Bielec Integrals_Bielec
guess_triplet
guess_singlet guess_singlet
guess_triplet
truncate_wf truncate_wf
save_natorb save_natorb
program_initial_determinants
det_svd
guess_doublet guess_doublet
det_svd
save_for_casino
program_initial_determinants

4
src/Integrals_Monoelec/.gitignore vendored
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@ -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_temp
IRPF90_man IRPF90_man
irpf90_entities irpf90_entities
@ -16,5 +16,5 @@ Pseudo
AO_Basis AO_Basis
Electrons Electrons
Nuclei Nuclei
check_orthonormality
save_ortho_mos save_ortho_mos
check_orthonormality

11
src/Integrals_Monoelec/pseudopot.f90
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@ -728,7 +728,7 @@ 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)) accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
enddo 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)) 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 return
endif endif
@ -737,14 +737,21 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
d2 = 0.d0 d2 = 0.d0
do i=1,3 do i=1,3
d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i)) d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
d2=d2+d(i)**2 d2=d2+d(i)*d(i)
enddo enddo
d2=dsqrt(d2) d2=dsqrt(d2)
dreal=2.d0*d2 dreal=2.d0*d2
theta_DC0=dacos(d(3)/d2) theta_DC0=dacos(d(3)/d2)
phi_DC0=datan2(d(2)/d2,d(1)/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_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)) allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))

2
src/MOGuess/.gitignore vendored
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@ -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_temp
IRPF90_man IRPF90_man
irpf90_entities irpf90_entities