LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

minor modifs

Browse Source
This commit is contained in:
Emmanuel Giner LCT 2019-10-21 17:32:38 +02:00
parent bfe52ed56f
commit 68fa6c332e
2 changed files with 15 additions and 15 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/determinants/example.irp.f
View File

@ -151,7 +151,7 @@ subroutine routine_example_psi_det
print*,'Determinant connected'
call debug_det(psi_det(1,1,idx(i)),N_int)
print*,'excitation degree = ',degree_list(i)
call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),hij,N_int)
call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),N_int,hij)
do j = 1, N_states
i_H_psi(j) += hij * psi_coef(idx(i),j)
enddo

28
src/tools/print_wf.irp.f
View File

@ -14,7 +14,7 @@ program print_wf
! this has to be done in order to be sure that N_det, psi_det and
! psi_coef are the wave function stored in the |EZFIO| directory.
! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
read_wf = .True.
touch read_wf
call routine
@ -45,15 +45,15 @@ subroutine routine
do i = 1, min(N_det_print_wf,N_det)
print*,''
print*,'i = ',i
call debug_det(psi_det(1,1,i),N_int)
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,1),degree,N_int)
call debug_det(psi_det_sorted(1,1,i),N_int)
call get_excitation_degree(psi_det_sorted(1,1,i),psi_det_sorted(1,1,1),degree,N_int)
print*,'degree = ',degree
if(degree == 0)then
print*,'Reference determinant '
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,h00)
call i_H_j(psi_det_sorted(1,1,i),psi_det_sorted(1,1,i),N_int,h00)
else if(degree .le. 2)then
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
call i_H_j(psi_det(1,1,1),psi_det(1,1,i),N_int,hij)
call i_H_j(psi_det_sorted(1,1,i),psi_det_sorted(1,1,i),N_int,hii)
call i_H_j(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),N_int,hij)
delta_e = hii - h00
coef_1 = hij/(h00-hii)
if(hij.ne.0.d0)then
@ -65,25 +65,25 @@ subroutine routine
else
coef_2_2 = 0.d0
endif
call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int)
call get_excitation(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
print*,'phase = ',phase
if(degree == 1)then
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
if(s1 == 1)then
norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
norm_mono_a_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
norm_mono_a += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))
norm_mono_a_2 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))**2
norm_mono_a_pert += dabs(coef_1)
norm_mono_a_pert_2 += dabs(coef_1)**2
else
norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
norm_mono_b_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
norm_mono_b += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))
norm_mono_b_2 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))**2
norm_mono_b_pert += dabs(coef_1)
norm_mono_b_pert_2 += dabs(coef_1)**2
endif
double precision :: hmono,hdouble
call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble,phase)
call i_H_j_verbose(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),N_int,hij,hmono,hdouble,phase)
print*,'hmono = ',hmono
print*,'hdouble = ',hdouble
print*,'hmono+hdouble = ',hmono+hdouble
@ -99,9 +99,9 @@ subroutine routine
print*,'Delta E = ',h00-hii
print*,'coef pert (1) = ',coef_1
print*,'coef 2x2 = ',coef_2_2
print*,'Delta E_corr = ',psi_coef(i,1)/psi_coef(1,1) * hij
print*,'Delta E_corr = ',psi_coef_sorted(i,1)/psi_coef_sorted(1,1) * hij
endif
print*,'amplitude = ',psi_coef(i,1)/psi_coef(1,1)
print*,'amplitude = ',psi_coef_sorted(i,1)/psi_coef_sorted(1,1)
enddo