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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00

mrpt new with multi state version

This commit is contained in:
Emmanuel Giner 2016-09-01 17:43:33 +02:00
parent 6ebeae0a10
commit dbf894a99a
10 changed files with 319 additions and 717 deletions

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@ -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

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@ -27,43 +27,17 @@ subroutine routine_2
implicit none
integer :: i
do i = 1, n_core_inact_orb
print*,fock_core_inactive_total(i,1),fock_core_inactive(i)
print*,fock_core_inactive_total(i,1,1),fock_core_inactive(i)
enddo
double precision :: accu
accu = 0.d0
do i = 1, n_act_orb
integer :: j_act_orb
j_act_orb = list_act(i)
accu += one_body_dm_mo_alpha(j_act_orb,j_act_orb)
print*,one_body_dm_mo_alpha(j_act_orb,j_act_orb),one_body_dm_mo_beta(j_act_orb,j_act_orb)
accu += one_body_dm_mo_alpha(j_act_orb,j_act_orb,1)
print*,one_body_dm_mo_alpha(j_act_orb,j_act_orb,1),one_body_dm_mo_beta(j_act_orb,j_act_orb,1)
enddo
print*,'accu = ',accu
end
subroutine routine
implicit none
integer :: i,j
integer :: orb, spin_exc
integer :: hole_particle
double precision, allocatable :: norm_out(:)
allocate(norm_out(N_states_diag))
orb = list_virt(10)
hole_particle = -1
spin_exc = 1
call apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_det,psi_coef, n_det,psi_det_size,psi_det_size,N_states_diag)
do i = 1, N_det
if(psi_coef(i,1).ne.0.d0)then
print*, ''
call debug_det(psi_det(1,1,i),N_int)
print*, 'coef = ',psi_coef(i,1)
endif
enddo
print*,'norm_out = ',norm_out
deallocate(norm_out)
end

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@ -10,7 +10,7 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall, (N_states)]
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2)]
BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)]
implicit none
integer :: i,j
integer :: ispin
@ -21,6 +21,8 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2)]
use bitmasks
integer :: iorb
integer :: state_target
double precision :: energies(n_states_diag)
do iorb = 1,n_act_orb
do ispin = 1,2
orb = list_act(iorb)
@ -35,19 +37,18 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2)]
psi_in_out(j,2,i) = psi_det(j,2,i)
enddo
enddo
integer :: state_target
state_target = 1
double precision :: energies(n_states_diag)
call apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
one_creat(iorb,ispin) = energy_cas_dyall(state_target) - energies(state_target)
do state_target = 1,N_states
call apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
one_creat(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2)]
BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)]
implicit none
integer :: i,j
integer :: ispin
@ -58,6 +59,8 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2)]
use bitmasks
integer :: iorb
integer :: state_target
double precision :: energies(n_states_diag)
do iorb = 1,n_act_orb
do ispin = 1,2
orb = list_act(iorb)
@ -72,30 +75,18 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2)]
psi_in_out(j,2,i) = psi_det(j,2,i)
enddo
enddo
integer :: state_target
state_target = 1
double precision :: energies(n_states_diag)
call apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
! do j = 1, n_det
! print*, 'psi_in_out_coef'
! print*, psi_in_out_coef(j,1)
! call debug_det(psi_in_out(1,1,j),N_int)
! enddo
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
! print*,'energy_cas_dyall(state_target)'
! print*, energy_cas_dyall(state_target)
! print*,'energies(state_target)'
! print*, energies(state_target)
one_anhil(iorb,ispin) = energy_cas_dyall(state_target) - energies(state_target)
! print*,'one_anhil(iorb,ispin)'
! print*, one_anhil(iorb,ispin)
do state_target = 1, N_states
call apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
one_anhil(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2)]
BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states)]
implicit none
integer :: i,j
integer :: ispin,jspin
@ -108,7 +99,6 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2)]
integer :: iorb,jorb
integer :: state_target
state_target = 1
double precision :: energies(n_states_diag)
do iorb = 1,n_act_orb
do ispin = 1,2
@ -129,12 +119,14 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2)]
psi_in_out(j,2,i) = psi_det(j,2,i)
enddo
enddo
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
two_creat(iorb,jorb,ispin,jspin) = energy_cas_dyall(state_target) - energies(state_target)
do state_target = 1 , N_states
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
two_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
enddo
enddo
@ -142,7 +134,7 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2)]
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2)]
BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states)]
implicit none
integer :: i,j
integer :: ispin,jspin
@ -181,7 +173,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2)]
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
two_anhil(iorb,jorb,ispin,jspin) = energy_cas_dyall(state_target) - energies(state_target)
two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
enddo
@ -189,7 +181,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2)]
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2)]
BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2,N_States)]
implicit none
integer :: i,j
integer :: ispin,jspin
@ -202,7 +194,6 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2
integer :: iorb,jorb
integer :: state_target
state_target = 1
double precision :: energies(n_states_diag)
do iorb = 1,n_act_orb
do ispin = 1,2
@ -223,12 +214,14 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2
psi_in_out(j,2,i) = psi_det(j,2,i)
enddo
enddo
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
one_anhil_one_creat(iorb,jorb,ispin,jspin) = energy_cas_dyall(state_target) - energies(state_target)
do state_target = 1, N_states
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
enddo
enddo
@ -236,7 +229,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)]
implicit none
integer :: i,j
integer :: ispin,jspin,kspin
@ -251,7 +244,6 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a
integer :: iorb,jorb
integer :: korb
integer :: state_target
state_target = 1
double precision :: energies(n_states_diag)
do iorb = 1,n_act_orb
do ispin = 1,2
@ -278,14 +270,16 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a
enddo
enddo
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
do state_target = 1, N_states
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
enddo
enddo
@ -295,7 +289,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)]
implicit none
integer :: i,j
integer :: ispin,jspin,kspin
@ -310,7 +304,6 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
integer :: iorb,jorb
integer :: korb
integer :: state_target
state_target = 1
double precision :: energies(n_states_diag)
do iorb = 1,n_act_orb
do ispin = 1,2
@ -336,14 +329,16 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
psi_in_out(j,2,i) = psi_det(j,2,i)
enddo
enddo
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
do state_target = 1, N_states
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
enddo
enddo
@ -353,7 +348,7 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
END_PROVIDER
BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)]
implicit none
integer :: i,j
integer :: ispin,jspin,kspin
@ -368,7 +363,6 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2
integer :: iorb,jorb
integer :: korb
integer :: state_target
state_target = 1
double precision :: energies(n_states_diag)
do iorb = 1,n_act_orb
do ispin = 1,2
@ -394,14 +388,16 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2
psi_in_out(j,2,i) = psi_det(j,2,i)
enddo
enddo
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
three_creat(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
do state_target = 1, N_states
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
three_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
enddo
enddo
@ -411,7 +407,7 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2
END_PROVIDER
BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)]
implicit none
integer :: i,j
integer :: ispin,jspin,kspin
@ -426,7 +422,6 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2
integer :: iorb,jorb
integer :: korb
integer :: state_target
state_target = 1
double precision :: energies(n_states_diag)
do iorb = 1,n_act_orb
do ispin = 1,2
@ -452,14 +447,16 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2
psi_in_out(j,2,i) = psi_det(j,2,i)
enddo
enddo
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
three_anhil(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
do state_target = 1, N_states
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
three_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
enddo
enddo

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@ -1,190 +0,0 @@
BEGIN_PROVIDER [ double precision, one_creat_spin_trace, (n_act_orb)]
implicit none
integer :: i
do i = 1, n_act_orb
one_creat_spin_trace(i) = one_creat(i,1) + one_creat(i,2)
one_creat_spin_trace(i) = 0.5d0 * one_creat_spin_trace(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_anhil_spin_trace, (n_act_orb)]
implicit none
integer :: i
do i = 1, n_act_orb
one_anhil_spin_trace(i) = one_anhil(i,1) + one_anhil(i,2)
one_anhil_spin_trace(i) = 0.5d0 * one_anhil_spin_trace(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_creat_spin_trace, (n_act_orb,n_act_orb)]
implicit none
integer :: i,j
integer :: ispin,jspin
double precision :: counting
do i = 1, n_act_orb
do j = 1, n_act_orb
two_creat_spin_trace(j,i) = 0.d0
counting = 0.d0
do ispin = 1, 2
do jspin = 1,2
two_creat_spin_trace(j,i) += two_creat(j,i,ispin,jspin)
counting += 1.d0
enddo
enddo
two_creat_spin_trace(j,i) = two_creat_spin_trace(j,i) / counting
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_anhil_spin_trace, (n_act_orb,n_act_orb)]
implicit none
integer :: i,j
integer :: ispin,jspin
double precision :: counting
do i = 1, n_act_orb
do j = 1, n_act_orb
two_anhil_spin_trace(j,i) = 0.d0
counting = 0.d0
do ispin = 1, 2
do jspin = 1,2
two_anhil_spin_trace(j,i) += two_anhil(j,i,ispin,jspin)
counting += 1.d0
enddo
enddo
two_anhil_spin_trace(j,i) = two_anhil_spin_trace(j,i) / counting
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_anhil_one_creat_spin_trace, (n_act_orb,n_act_orb)]
implicit none
integer :: i,j
integer :: ispin,jspin
double precision :: counting
do i = 1, n_act_orb
do j = 1, n_act_orb
one_anhil_one_creat_spin_trace(j,i) = 0.d0
counting = 0.d0
do ispin = 1, 2
do jspin = 1,2
one_anhil_one_creat_spin_trace(j,i) += one_anhil_one_creat(j,i,jspin,ispin)
counting += 1.d0
enddo
enddo
one_anhil_one_creat_spin_trace(j,i) = one_anhil_one_creat_spin_trace(j,i) / counting
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_anhil_one_creat_spin_trace, (n_act_orb,n_act_orb,n_act_orb)]
implicit none
integer :: i,j,k
integer :: ispin,jspin,kspin
double precision :: counting
do i = 1, n_act_orb
do j = 1, n_act_orb
do k = 1, n_act_orb
two_anhil_one_creat_spin_trace(k,j,i) = 0.d0
counting = 0.d0
do ispin = 1, 2
do jspin = 1,2
do kspin = 1,2
two_anhil_one_creat_spin_trace(k,j,i) += two_anhil_one_creat(k,j,i,kspin,jspin,ispin)
counting += 1.d0
enddo
enddo
two_anhil_one_creat_spin_trace(k,j,i) = two_anhil_one_creat_spin_trace(k,j,i) / counting
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_creat_one_anhil_spin_trace, (n_act_orb,n_act_orb,n_act_orb)]
implicit none
integer :: i,j,k
integer :: ispin,jspin,kspin
double precision :: counting
do i = 1, n_act_orb
do j = 1, n_act_orb
do k = 1, n_act_orb
two_creat_one_anhil_spin_trace(k,j,i) = 0.d0
counting = 0.d0
do ispin = 1, 2
do jspin = 1,2
do kspin = 1,2
two_creat_one_anhil_spin_trace(k,j,i) += two_creat_one_anhil(k,j,i,kspin,jspin,ispin)
counting += 1.d0
enddo
enddo
two_creat_one_anhil_spin_trace(k,j,i) = two_creat_one_anhil_spin_trace(k,j,i) / counting
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, three_creat_spin_trace, (n_act_orb,n_act_orb,n_act_orb)]
implicit none
integer :: i,j,k
integer :: ispin,jspin,kspin
double precision :: counting
do i = 1, n_act_orb
do j = 1, n_act_orb
do k = 1, n_act_orb
three_creat_spin_trace(k,j,i) = 0.d0
counting = 0.d0
do ispin = 1, 2
do jspin = 1,2
do kspin = 1,2
three_creat_spin_trace(k,j,i) += three_creat(k,j,i,kspin,jspin,ispin)
counting += 1.d0
enddo
enddo
three_creat_spin_trace(k,j,i) = three_creat_spin_trace(k,j,i) / counting
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, three_anhil_spin_trace, (n_act_orb,n_act_orb,n_act_orb)]
implicit none
integer :: i,j,k
integer :: ispin,jspin,kspin
double precision :: counting
do i = 1, n_act_orb
do j = 1, n_act_orb
do k = 1, n_act_orb
three_anhil_spin_trace(k,j,i) = 0.d0
counting = 0.d0
do ispin = 1, 2
do jspin = 1,2
do kspin = 1,2
three_anhil_spin_trace(k,j,i) += three_anhil(k,j,i,kspin,jspin,ispin)
counting += 1.d0
enddo
enddo
three_anhil_spin_trace(k,j,i) = three_anhil_spin_trace(k,j,i) / counting
enddo
enddo
enddo
enddo
END_PROVIDER

View File

@ -44,7 +44,7 @@
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_core_inactive_from_act, (mo_tot_num,2)]
BEGIN_PROVIDER [double precision, fock_core_inactive_from_act, (mo_tot_num,2,N_states)]
BEGIN_DOC
! inactive part of the fock operator with contributions only from the active
END_DOC
@ -55,39 +55,42 @@
double precision :: coulomb, exchange
double precision :: get_mo_bielec_integral_schwartz
integer :: j_act_orb,k_act_orb,i_inact_core_orb
integer :: i_state
do i = 1, n_core_inact_orb
accu_coulomb = 0.d0
accu_exchange = 0.d0
i_inact_core_orb = list_core_inact(i)
do j = 1, n_act_orb
j_act_orb = list_act(j)
na = one_body_dm_mo_alpha(j_act_orb,j_act_orb)
nb = one_body_dm_mo_beta(j_act_orb,j_act_orb)
ntot = na + nb
coulomb = mo_bielec_integral_jj(i_inact_core_orb,j_act_orb)
exchange = mo_bielec_integral_jj_exchange(i_inact_core_orb,j_act_orb)
accu_coulomb += ntot * coulomb
accu_exchange(1) += na * exchange
accu_exchange(2) += nb * exchange
do k = j+1, n_act_orb
k_act_orb = list_act(k)
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb)
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb)
do i_state = 1,N_states
do i = 1, n_core_inact_orb
accu_coulomb = 0.d0
accu_exchange = 0.d0
i_inact_core_orb = list_core_inact(i)
do j = 1, n_act_orb
j_act_orb = list_act(j)
na = one_body_dm_mo_alpha(j_act_orb,j_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,j_act_orb,i_state)
ntot = na + nb
coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_inact_core_orb,k_act_orb,i_inact_core_orb,mo_integrals_map)
exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_inact_core_orb,i_inact_core_orb,mo_integrals_map)
accu_coulomb += 2.d0 * ntot * coulomb
accu_exchange(1) += 2.d0 * na * exchange
accu_exchange(2) += 2.d0 * nb * exchange
coulomb = mo_bielec_integral_jj(i_inact_core_orb,j_act_orb)
exchange = mo_bielec_integral_jj_exchange(i_inact_core_orb,j_act_orb)
accu_coulomb += ntot * coulomb
accu_exchange(1) += na * exchange
accu_exchange(2) += nb * exchange
do k = j+1, n_act_orb
k_act_orb = list_act(k)
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
ntot = na + nb
coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_inact_core_orb,k_act_orb,i_inact_core_orb,mo_integrals_map)
exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_inact_core_orb,i_inact_core_orb,mo_integrals_map)
accu_coulomb += 2.d0 * ntot * coulomb
accu_exchange(1) += 2.d0 * na * exchange
accu_exchange(2) += 2.d0 * nb * exchange
enddo
enddo
fock_core_inactive_from_act(i_inact_core_orb,1,i_state) = accu_coulomb + accu_exchange(1)
fock_core_inactive_from_act(i_inact_core_orb,2,i_state) = accu_coulomb + accu_exchange(2)
enddo
fock_core_inactive_from_act(i_inact_core_orb,1) = accu_coulomb + accu_exchange(1)
fock_core_inactive_from_act(i_inact_core_orb,2) = accu_coulomb + accu_exchange(2)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_virt_from_act, (mo_tot_num,2)]
BEGIN_PROVIDER [double precision, fock_virt_from_act, (mo_tot_num,2,N_states)]
BEGIN_DOC
! virtual part of the fock operator with contributions only from the active
END_DOC
@ -98,67 +101,77 @@
double precision :: coulomb, exchange
double precision :: get_mo_bielec_integral_schwartz
integer :: j_act_orb,i_virt_orb,k_act_orb
integer :: i_state
! TODO : inverse loop of i_state
do i = 1, n_virt_orb
accu_coulomb = 0.d0
accu_exchange = 0.d0
i_virt_orb = list_virt(i)
do j = 1, n_act_orb
j_act_orb = list_act(j)
na = one_body_dm_mo_alpha(j_act_orb,j_act_orb)
nb = one_body_dm_mo_beta(j_act_orb,j_act_orb)
ntot = na + nb
coulomb = mo_bielec_integral_jj(i_virt_orb,j_act_orb)
exchange = mo_bielec_integral_jj_exchange(i_virt_orb,j_act_orb)
accu_coulomb += ntot * coulomb
accu_exchange(1) += na * exchange
accu_exchange(2) += nb * exchange
do k = j+1, n_act_orb
k_act_orb = list_act(k)
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb)
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb)
do i_state = 1, N_states
do i = 1, n_virt_orb
accu_coulomb = 0.d0
accu_exchange = 0.d0
i_virt_orb = list_virt(i)
do j = 1, n_act_orb
j_act_orb = list_act(j)
na = one_body_dm_mo_alpha(j_act_orb,j_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,j_act_orb,i_state)
ntot = na + nb
coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_virt_orb,k_act_orb,i_virt_orb,mo_integrals_map)
exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_virt_orb,i_virt_orb,mo_integrals_map)
accu_coulomb += 2.d0 * ntot * coulomb
accu_exchange(1) += 2.d0 * na * exchange
accu_exchange(2) += 2.d0 * nb * exchange
coulomb = mo_bielec_integral_jj(i_virt_orb,j_act_orb)
exchange = mo_bielec_integral_jj_exchange(i_virt_orb,j_act_orb)
accu_coulomb += ntot * coulomb
accu_exchange(1) += na * exchange
accu_exchange(2) += nb * exchange
do k = j+1, n_act_orb
k_act_orb = list_act(k)
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
ntot = na + nb
coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_virt_orb,k_act_orb,i_virt_orb,mo_integrals_map)
exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_virt_orb,i_virt_orb,mo_integrals_map)
accu_coulomb += 2.d0 * ntot * coulomb
accu_exchange(1) += 2.d0 * na * exchange
accu_exchange(2) += 2.d0 * nb * exchange
enddo
enddo
fock_virt_from_act(i_virt_orb,1,i_state) = accu_coulomb + accu_exchange(1)
fock_virt_from_act(i_virt_orb,2,i_state) = accu_coulomb + accu_exchange(2)
enddo
fock_virt_from_act(i_virt_orb,1) = accu_coulomb + accu_exchange(1)
fock_virt_from_act(i_virt_orb,2) = accu_coulomb + accu_exchange(2)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_core_inactive_total, (mo_tot_num,2)]
&BEGIN_PROVIDER [double precision, fock_core_inactive_total_spin_trace, (mo_tot_num)]
BEGIN_PROVIDER [double precision, fock_core_inactive_total, (mo_tot_num,2,N_states)]
&BEGIN_PROVIDER [double precision, fock_core_inactive_total_spin_trace, (mo_tot_num,N_states)]
BEGIN_DOC
! inactive part of the fock operator
END_DOC
implicit none
integer :: i
integer :: i_inact_core_orb
do i = 1, n_core_inact_orb
i_inact_core_orb = list_core_inact(i)
fock_core_inactive_total(i_inact_core_orb,1) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,1)
fock_core_inactive_total(i_inact_core_orb,2) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,2)
fock_core_inactive_total_spin_trace(i_inact_core_orb) = 0.5d0 * (fock_core_inactive_total(i_inact_core_orb,1) + fock_core_inactive_total(i_inact_core_orb,2))
integer :: i_state
do i_state = 1, N_states
do i = 1, n_core_inact_orb
i_inact_core_orb = list_core_inact(i)
fock_core_inactive_total(i_inact_core_orb,1,i_state) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,1,i_state)
fock_core_inactive_total(i_inact_core_orb,2,i_state) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,2,i_state)
fock_core_inactive_total_spin_trace(i_inact_core_orb,i_state) = 0.5d0 * (fock_core_inactive_total(i_inact_core_orb,1,i_state) + fock_core_inactive_total(i_inact_core_orb,2,i_state))
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_virt_total, (mo_tot_num,2)]
&BEGIN_PROVIDER [double precision, fock_virt_total_spin_trace, (mo_tot_num)]
BEGIN_PROVIDER [double precision, fock_virt_total, (mo_tot_num,2,N_states)]
&BEGIN_PROVIDER [double precision, fock_virt_total_spin_trace, (mo_tot_num,N_states)]
BEGIN_DOC
! inactive part of the fock operator
END_DOC
implicit none
integer :: i
integer :: i_virt_orb
do i = 1, n_virt_orb
i_virt_orb= list_virt(i)
fock_virt_total(i_virt_orb,1) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,1)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
fock_virt_total(i_virt_orb,2) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,2)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
fock_virt_total_spin_trace(i_virt_orb) = 0.5d0 * ( fock_virt_total(i_virt_orb,1) + fock_virt_total(i_virt_orb,2) )
integer :: i_state
do i_state = 1, N_states
do i = 1, n_virt_orb
i_virt_orb= list_virt(i)
fock_virt_total(i_virt_orb,1,i_state) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,1,i_state)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
fock_virt_total(i_virt_orb,2,i_state) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,2,i_state)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
fock_virt_total_spin_trace(i_virt_orb,i_state) = 0.5d0 * ( fock_virt_total(i_virt_orb,1,i_state) + fock_virt_total(i_virt_orb,2,i_state) )
enddo
enddo
END_PROVIDER

View File

@ -30,19 +30,19 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
integer :: degree_alpha(psi_det_size)
logical :: fullMatch
double precision :: delta_e_array(psi_det_size)
double precision :: delta_e_inv_array(psi_det_size,N_states)
double precision :: hij_array(psi_det_size)
integer(bit_kind) :: tq(Nint,2,n_selected)
integer :: N_tq
double precision :: hialpha
double precision :: hialpha,hij
integer :: i_state, i_alpha
integer(bit_kind),allocatable :: miniList(:,:,:)
integer,allocatable :: idx_miniList(:)
integer :: N_miniList, leng
double precision :: delta_e_final,hij_tmp
double precision :: delta_e(N_states),hij_tmp
integer :: index_i,index_j
@ -76,12 +76,12 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
! coef_pert = 0.d0
do i = 1,idx_alpha(0)
index_i = idx_alpha(i)
call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),delta_e_final)
call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),delta_e)
call i_h_j(tq(1,1,i_alpha),psi_det(1,1,index_i),Nint,hialpha)
delta_e_array(index_i) = 1.d0/delta_e_final
hij_array(index_i) = hialpha
! ihpsi0 += hialpha * psi_coef(index_i,1)
! coef_pert += hialpha * psi_coef(index_i,1) * delta_e_array(index_i)
do i_state = 1,N_states
delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state)
enddo
enddo
do i=1,idx_alpha(0)
@ -91,7 +91,8 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
do j = 1, idx_alpha(0)
index_j = idx_alpha(j)
do i_state=1,N_states
delta_ij_(index_i,index_j,i_state) += hij_array(index_j) * hij_tmp * delta_e_array(index_j)
! standard dressing first order
delta_ij_(index_i,index_j,i_state) += hij_array(index_j) * hij_tmp * delta_e_inv_array(index_j,i_state)
enddo
enddo
call omp_unset_lock( psi_ref_bis_lock(index_i))

View File

@ -14,7 +14,8 @@
! Dressing matrix in N_det basis
END_DOC
integer :: i,j,m
double precision :: accu
integer :: i_state
double precision :: accu(N_states)
double precision, allocatable :: delta_ij_tmp(:,:,:)
@ -27,118 +28,136 @@
delta_ij_tmp = 0.d0
call H_apply_mrpt_1h(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_1h(i_state) = accu(i_state)
enddo
print*, '1h = ',accu
second_order_pt_new_1h(1) = accu
! 1p
delta_ij_tmp = 0.d0
call H_apply_mrpt_1p(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_1p(i_state) = accu(i_state)
enddo
print*, '1p = ',accu
second_order_pt_new_1p(1) = accu
! 1h1p
delta_ij_tmp = 0.d0
call H_apply_mrpt_1h1p(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_1h1p(i_state) = accu(i_state)
enddo
print*, '1h1p = ',accu
second_order_pt_new_1h1p(1) = accu
! 2h
delta_ij_tmp = 0.d0
call H_apply_mrpt_2h(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_2h(i_state) = accu(i_state)
enddo
print*, '2h = ',accu
second_order_pt_new_2h(1) = accu
! 2p
delta_ij_tmp = 0.d0
call H_apply_mrpt_2p(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_2p(i_state) = accu(i_state)
enddo
print*, '2p = ',accu
second_order_pt_new_2p(1) = accu
! 1h2p
delta_ij_tmp = 0.d0
call H_apply_mrpt_1h2p(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_1h2p(i_state) = accu(i_state)
enddo
print*, '1h2p = ',accu
second_order_pt_new_1h2p(1) = accu
! 2h1p
delta_ij_tmp = 0.d0
call H_apply_mrpt_2h1p(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_2h1p(i_state) = accu(i_state)
enddo
print*, '2h1p = ',accu
second_order_pt_new_2h1p(1) = accu
! 2h2p
delta_ij_tmp = 0.d0
call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
second_order_pt_new_2h2p(i_state) = accu(i_state)
enddo
print*, '2h2p = ',accu
second_order_pt_new_2h2p(1) = accu
! total
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu += delta_ij(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
write(*,'(1000(F16.10,x))')delta_ij(i,:,:)
do j = i_state, N_det
accu(i_state) += delta_ij(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
enddo
enddo
print*, 'total= ',accu
second_order_pt_new(1) = accu
second_order_pt_new(i_state) = accu(i_state)
print*, 'total= ',accu(i_state)
enddo
! write(*,'(1000(F16.10,x))')delta_ij(i,:,:)
END_PROVIDER

View File

@ -152,33 +152,51 @@ subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,parti
end
subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
BEGIN_DOC
! routine that returns the delta_e with the Moller Plesset and Dyall operators
!
! with det_1 being a determinant from the cas, and det_2 being a perturber
!
! Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act)
!
! where hole is necessary in the inactive, part necessary in the virtuals
!
! and delta_e(act) is obtained from the contracted application of the excitation
!
! operator in the active space that lead from det_1 to det_2
END_DOC
implicit none
use bitmasks
double precision, intent(out) :: delta_e_final
double precision, intent(out) :: delta_e_final(N_states)
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer :: i,j,k,l
integer :: i_state
integer :: n_holes_spin(2)
integer :: n_holes
integer :: holes_list(N_int*bit_kind_size,2)
double precision :: delta_e_inactive
double precision :: delta_e_inactive(N_states)
integer :: i_hole_inact
call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
delta_e_inactive = 0.d0
do i = 1, n_holes_spin(1)
i_hole_inact = holes_list(i,1)
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact)
do i_state = 1, N_states
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
enddo
enddo
do i = 1, n_holes_spin(2)
i_hole_inact = holes_list(i,2)
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact)
do i_state = 1, N_states
delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
enddo
enddo
double precision :: delta_e_virt
double precision :: delta_e_virt(N_states)
integer :: i_part_virt
integer :: n_particles_spin(2)
integer :: n_particles
@ -188,12 +206,16 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
delta_e_virt = 0.d0
do i = 1, n_particles_spin(1)
i_part_virt = particles_list(i,1)
delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
do i_state = 1, N_states
delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state)
enddo
enddo
do i = 1, n_particles_spin(2)
i_part_virt = particles_list(i,2)
delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
do i_state = 1, N_states
delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state)
enddo
enddo
@ -203,7 +225,7 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
integer :: holes_active_list_spin_traced(4*n_act_orb)
integer :: particles_active_list(2*n_act_orb,2)
integer :: particles_active_list_spin_traced(4*n_act_orb)
double precision :: delta_e_act
double precision :: delta_e_act(N_states)
delta_e_act = 0.d0
call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, &
n_holes_act,n_particles_act,holes_active_list,particles_active_list)
@ -265,14 +287,18 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
! delta_e_act += one_creat_spin_trace(i_particle_act )
ispin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
delta_e_act += one_creat(i_particle_act,ispin)
do i_state = 1, N_states
delta_e_act(i_state) += one_creat(i_particle_act,ispin,i_state)
enddo
else if (n_holes_act == 1 .and. n_particles_act == 0) then
! i_hole_act = holes_active_list_spin_traced(1)
! delta_e_act += one_anhil_spin_trace(i_hole_act )
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
delta_e_act += one_anhil(i_hole_act , ispin)
do i_state = 1, N_states
delta_e_act(i_state) += one_anhil(i_hole_act , ispin,i_state)
enddo
else if (n_holes_act == 1 .and. n_particles_act == 1) then
! i_hole_act = holes_active_list_spin_traced(1)
@ -284,7 +310,9 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
! first particle
jspin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
delta_e_act += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin)
do i_state = 1, N_states
delta_e_act(i_state) += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin,i_state)
enddo
else if (n_holes_act == 2 .and. n_particles_act == 0) then
! i_hole_act = holes_active_list_spin_traced(1)
@ -294,7 +322,9 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
i_hole_act = hole_list_practical(2,1)
jspin = hole_list_practical(1,2)
j_hole_act = hole_list_practical(2,2)
delta_e_act += two_anhil(i_hole_act,j_hole_act,ispin,jspin)
do i_state = 1, N_states
delta_e_act(i_state) += two_anhil(i_hole_act,j_hole_act,ispin,jspin,i_state)
enddo
else if (n_holes_act == 0 .and. n_particles_act == 2) then
! i_particle_act = particles_active_list_spin_traced(1)
@ -304,7 +334,9 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
i_particle_act = particle_list_practical(2,1)
jspin = particle_list_practical(1,2)
j_particle_act = particle_list_practical(2,2)
delta_e_act += two_creat(i_particle_act,j_particle_act,ispin,jspin)
do i_state = 1, N_states
delta_e_act(i_state) += two_creat(i_particle_act,j_particle_act,ispin,jspin,i_state)
enddo
else if (n_holes_act == 2 .and. n_particles_act == 1) then
! i_hole_act = holes_active_list_spin_traced(1)
@ -324,7 +356,9 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
! first particle
kspin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
delta_e_act += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin)
do i_state = 1, N_states
delta_e_act(i_state) += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin,i_state)
enddo
else if (n_holes_act == 1 .and. n_particles_act == 2) then
! i_hole_act = holes_active_list_spin_traced(1)
@ -342,7 +376,9 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
kspin = particle_list_practical(1,2)
j_particle_act = particle_list_practical(2,2)
delta_e_act += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin)
do i_state = 1, N_states
delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state)
enddo
else if (n_holes_act == 3 .and. n_particles_act == 0) then
! i_hole_act = holes_active_list_spin_traced(1)
@ -359,7 +395,9 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
! third hole
kspin = hole_list_practical(1,3)
k_hole_act = hole_list_practical(2,3)
delta_e_act += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin)
do i_state = 1, N_states
delta_e_act(i_state) += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin,i_state)
enddo
else if (n_holes_act == 0 .and. n_particles_act == 3) then
! i_particle_act = particles_active_list_spin_traced(1)
@ -376,7 +414,9 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
kspin = particle_list_practical(1,3)
k_particle_act = particle_list_practical(2,3)
delta_e_act += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin)
do i_state = 1, N_states
delta_e_act(i_state) += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin,i_state)
enddo
else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then
@ -388,265 +428,8 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
!print*, one_anhil_spin_trace(1), one_anhil_spin_trace(2)
delta_e_final = delta_e_act + delta_e_inactive - delta_e_virt
!if(delta_e_final .le. -100d0.or.delta_e_final > 0.d0 .or. delta_e_final == 0.d0)then
!if(delta_e_final == 0.d0)then
if(.False.)then
call debug_det(det_1,N_int)
call debug_det(det_2,N_int)
print*, 'n_holes_act,n_particles_act'
print*, n_holes_act,n_particles_act
print*, 'delta_e_act,delta_e_inactive,delta_e_vir'
print*, delta_e_act,delta_e_inactive,delta_e_virt
delta_e_final = -1000.d0
!stop
endif
end
subroutine get_delta_e_dyall_verbose(det_1,det_2,delta_e_final)
implicit none
use bitmasks
double precision, intent(out) :: delta_e_final
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer :: i,j,k,l
integer :: n_holes_spin(2)
integer :: n_holes
integer :: holes_list(N_int*bit_kind_size,2)
double precision :: delta_e_inactive
integer :: i_hole_inact
call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
delta_e_inactive = 0.d0
do i = 1, n_holes_spin(1)
i_hole_inact = holes_list(i,1)
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact)
enddo
do i = 1, n_holes_spin(2)
i_hole_inact = holes_list(i,2)
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact)
enddo
double precision :: delta_e_virt
integer :: i_part_virt
integer :: n_particles_spin(2)
integer :: n_particles
integer :: particles_list(N_int*bit_kind_size,2)
call give_particles_in_virt_space(det_2,n_particles_spin,n_particles,particles_list)
delta_e_virt = 0.d0
do i = 1, n_particles_spin(1)
i_part_virt = particles_list(i,1)
delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
enddo
do i = 1, n_particles_spin(2)
i_part_virt = particles_list(i,2)
delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
enddo
integer :: n_holes_spin_act(2),n_particles_spin_act(2)
integer :: n_holes_act,n_particles_act
integer :: holes_active_list(2*n_act_orb,2)
integer :: holes_active_list_spin_traced(4*n_act_orb)
integer :: particles_active_list(2*n_act_orb,2)
integer :: particles_active_list_spin_traced(4*n_act_orb)
double precision :: delta_e_act
delta_e_act = 0.d0
call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, &
n_holes_act,n_particles_act,holes_active_list,particles_active_list)
integer :: icount,icountbis
integer :: hole_list_practical(2,elec_num_tab(1)+elec_num_tab(2)), particle_list_practical(2,elec_num_tab(1)+elec_num_tab(2))
icount = 0
icountbis = 0
do i = 1, n_holes_spin_act(1)
icount += 1
icountbis += 1
hole_list_practical(1,icountbis) = 1
hole_list_practical(2,icountbis) = holes_active_list(i,1)
holes_active_list_spin_traced(icount) = holes_active_list(i,1)
enddo
do i = 1, n_holes_spin_act(2)
icount += 1
icountbis += 1
hole_list_practical(1,icountbis) = 2
hole_list_practical(2,icountbis) = holes_active_list(i,2)
holes_active_list_spin_traced(icount) = holes_active_list(i,2)
enddo
if(icount .ne. n_holes_act) then
print*,''
print*, icount, n_holes_act
print * , 'pb in holes_active_list_spin_traced !!'
stop
endif
icount = 0
icountbis = 0
do i = 1, n_particles_spin_act(1)
icount += 1
icountbis += 1
particle_list_practical(1,icountbis) = 1
particle_list_practical(2,icountbis) = particles_active_list(i,1)
particles_active_list_spin_traced(icount) = particles_active_list(i,1)
enddo
do i = 1, n_particles_spin_act(2)
icount += 1
icountbis += 1
particle_list_practical(1,icountbis) = 2
particle_list_practical(2,icountbis) = particles_active_list(i,2)
particles_active_list_spin_traced(icount) = particles_active_list(i,2)
enddo
if(icount .ne. n_particles_act) then
print*, icount, n_particles_act
print * , 'pb in particles_active_list_spin_traced !!'
stop
endif
integer :: i_hole_act, j_hole_act, k_hole_act
integer :: i_particle_act, j_particle_act, k_particle_act
integer :: ispin,jspin,kspin
if (n_holes_act == 0 .and. n_particles_act == 1) then
! i_particle_act = particles_active_list_spin_traced(1)
! delta_e_act += one_creat_spin_trace(i_particle_act )
ispin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
delta_e_act += one_creat(i_particle_act,ispin)
else if (n_holes_act == 1 .and. n_particles_act == 0) then
! i_hole_act = holes_active_list_spin_traced(1)
! delta_e_act += one_anhil_spin_trace(i_hole_act )
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
delta_e_act += one_anhil(i_hole_act , ispin)
else if (n_holes_act == 1 .and. n_particles_act == 1) then
! i_hole_act = holes_active_list_spin_traced(1)
! i_particle_act = particles_active_list_spin_traced(1)
! delta_e_act += one_anhil_one_creat_spin_trace(i_hole_act,i_particle_act)
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
! first particle
jspin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
delta_e_act += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin)
else if (n_holes_act == 2 .and. n_particles_act == 0) then
! i_hole_act = holes_active_list_spin_traced(1)
! j_hole_act = holes_active_list_spin_traced(1)
! delta_e_act += two_anhil_spin_trace(i_hole_act,j_hole_act)
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
jspin = hole_list_practical(1,2)
j_hole_act = hole_list_practical(2,2)
delta_e_act += two_anhil(i_hole_act,j_hole_act,ispin,jspin)
else if (n_holes_act == 0 .and. n_particles_act == 2) then
! i_particle_act = particles_active_list_spin_traced(1)
! j_particle_act = particles_active_list_spin_traced(2)
! delta_e_act += two_creat_spin_trace(i_particle_act,j_particle_act)
ispin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
jspin = particle_list_practical(1,2)
j_particle_act = particle_list_practical(2,2)
delta_e_act += two_creat(i_particle_act,j_particle_act,ispin,jspin)
else if (n_holes_act == 2 .and. n_particles_act == 1) then
! i_hole_act = holes_active_list_spin_traced(1)
! j_hole_act = holes_active_list_spin_traced(2)
! i_particle_act = particles_active_list_spin_traced(1)
! print*, 'i_hole_act,j_hole_act,i_particle_act'
! print*, i_hole_act,j_hole_act,i_particle_act
! print*, two_anhil_one_creat_spin_trace(i_hole_act,j_hole_act,i_particle_act)
! delta_e_act += two_anhil_one_creat_spin_trace(i_hole_act,j_hole_act,i_particle_act)
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
! second hole
jspin = hole_list_practical(1,2)
j_hole_act = hole_list_practical(2,2)
! first particle
kspin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
delta_e_act += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin)
else if (n_holes_act == 1 .and. n_particles_act == 2) then
! i_hole_act = holes_active_list_spin_traced(1)
! i_particle_act = particles_active_list_spin_traced(1)
! j_particle_act = particles_active_list_spin_traced(2)
! delta_e_act += two_creat_one_anhil_spin_trace(i_hole_act,i_particle_act,j_particle_act)
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
! first particle
jspin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
! second particle
kspin = particle_list_practical(1,2)
j_particle_act = particle_list_practical(2,2)
delta_e_act += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin)
else if (n_holes_act == 3 .and. n_particles_act == 0) then
! i_hole_act = holes_active_list_spin_traced(1)
! j_hole_act = holes_active_list_spin_traced(2)
! k_hole_act = holes_active_list_spin_traced(3)
! delta_e_act += three_anhil_spin_trace(i_hole_act,j_hole_act,k_hole_act)
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
! second hole
jspin = hole_list_practical(1,2)
j_hole_act = hole_list_practical(2,2)
! third hole
kspin = hole_list_practical(1,3)
k_hole_act = hole_list_practical(2,3)
delta_e_act += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin)
else if (n_holes_act == 0 .and. n_particles_act == 3) then
! i_particle_act = particles_active_list_spin_traced(1)
! j_particle_act = particles_active_list_spin_traced(2)
! k_particle_act = particles_active_list_spin_traced(3)
! delta_e_act += three_creat_spin_trace(i_particle_act,j_particle_act,k_particle_act)
! first particle
ispin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
! second particle
jspin = particle_list_practical(1,2)
j_particle_act = particle_list_practical(2,2)
! second particle
kspin = particle_list_practical(1,3)
k_particle_act = particle_list_practical(2,3)
delta_e_act += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin)
endif
!print*, 'one_anhil_spin_trace'
!print*, one_anhil_spin_trace(1), one_anhil_spin_trace(2)
delta_e_final = delta_e_act + delta_e_inactive - delta_e_virt
!if(delta_e_final .le. -100d0.or.delta_e_final > 0.d0 .or. delta_e_final == 0.d0)then
!if(delta_e_final == 0.d0)then
call debug_det(det_1,N_int)
call debug_det(det_2,N_int)
print*, 'n_holes_act,n_particles_act'
print*, n_holes_act,n_particles_act
print*, 'delta_e_act,delta_e_inactive,delta_e_vir'
print*, delta_e_act,delta_e_inactive,delta_e_virt
delta_e_final = -1000.d0
do i_state = 1, n_states
delta_e_final(i_state) = delta_e_act(i_state) + delta_e_inactive(i_state) - delta_e_virt(i_state)
enddo
end

View File

@ -7,12 +7,6 @@ use bitmasks
integer :: i
number_of_holes = 0
do i = 1, N_int
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) )
enddo
return
if(N_int == 1)then
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&

View File

@ -1,5 +1,22 @@
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_average, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_average, (mo_tot_num_align,mo_tot_num) ]
implicit none
BEGIN_DOC
! Alpha and beta one-body density matrix for each state
END_DOC
integer :: i
one_body_dm_mo_alpha_average = 0.d0
one_body_dm_mo_beta_average = 0.d0
do i = 1,N_states
one_body_dm_mo_alpha_average(:,:) += one_body_dm_mo_alpha(:,:,i) * state_average_weight(i)
one_body_dm_mo_beta_average(:,:) += one_body_dm_mo_beta(:,:,i) * state_average_weight(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_tot_num_align,mo_tot_num,N_states) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_tot_num_align,mo_tot_num,N_states) ]
implicit none
BEGIN_DOC
! Alpha and beta one-body density matrix for each state
@ -11,36 +28,31 @@
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2, degree
integer :: exc(0:2,2,2),n_occ(2)
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
double precision, allocatable :: tmp_a(:,:,:), tmp_b(:,:,:)
if(only_single_double_dm)then
print*,'ONLY DOUBLE DM'
one_body_dm_mo_alpha = one_body_single_double_dm_mo_alpha
one_body_dm_mo_beta = one_body_single_double_dm_mo_beta
else
one_body_dm_mo_alpha = 0.d0
one_body_dm_mo_beta = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
!$OMP tmp_a, tmp_b, n_occ)&
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,&
!$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,&
!$OMP mo_tot_num)
allocate(tmp_a(mo_tot_num_align,mo_tot_num), tmp_b(mo_tot_num_align,mo_tot_num) )
allocate(tmp_a(mo_tot_num_align,mo_tot_num,N_states), tmp_b(mo_tot_num_align,mo_tot_num,N_states) )
tmp_a = 0.d0
tmp_b = 0.d0
!$OMP DO SCHEDULE(dynamic)
do k=1,N_det
call bitstring_to_list_ab(psi_det(1,1,k), occ, n_occ, N_int)
do m=1,N_states
ck = psi_coef(k,m)*psi_coef(k,m) * state_average_weight(m)
ck = psi_coef(k,m)*psi_coef(k,m)
do l=1,elec_alpha_num
j = occ(l,1)
tmp_a(j,j) += ck
tmp_a(j,j,m) += ck
enddo
do l=1,elec_beta_num
j = occ(l,2)
tmp_b(j,j) += ck
tmp_b(j,j,m) += ck
enddo
enddo
do l=1,k-1
@ -51,28 +63,27 @@
call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
do m=1,N_states
ckl = psi_coef(k,m) * psi_coef(l,m) * phase * state_average_weight(m)
ckl = psi_coef(k,m) * psi_coef(l,m) * phase
if (s1==1) then
tmp_a(h1,p1) += ckl
tmp_a(p1,h1) += ckl
tmp_a(h1,p1,m) += ckl
tmp_a(p1,h1,m) += ckl
else
tmp_b(h1,p1) += ckl
tmp_b(p1,h1) += ckl
tmp_b(h1,p1,m) += ckl
tmp_b(p1,h1,m) += ckl
endif
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
one_body_dm_mo_alpha = one_body_dm_mo_alpha + tmp_a
one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:)
!$OMP END CRITICAL
!$OMP CRITICAL
one_body_dm_mo_beta = one_body_dm_mo_beta + tmp_b
one_body_dm_mo_beta(:,:,:) = one_body_dm_mo_beta(:,:,:) + tmp_b(:,:,:)
!$OMP END CRITICAL
deallocate(tmp_a,tmp_b)
!$OMP END PARALLEL
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_alpha, (mo_tot_num_align,mo_tot_num) ]
@ -163,7 +174,7 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num_align,mo_tot_num)
BEGIN_DOC
! One-body density matrix
END_DOC
one_body_dm_mo = one_body_dm_mo_alpha + one_body_dm_mo_beta
one_body_dm_mo = one_body_dm_mo_alpha_average + one_body_dm_mo_beta_average
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_spin_density_mo, (mo_tot_num_align,mo_tot_num) ]
@ -171,7 +182,7 @@ BEGIN_PROVIDER [ double precision, one_body_spin_density_mo, (mo_tot_num_align,m
BEGIN_DOC
! rho(alpha) - rho(beta)
END_DOC
one_body_spin_density_mo = one_body_dm_mo_alpha - one_body_dm_mo_beta
one_body_spin_density_mo = one_body_dm_mo_alpha_average - one_body_dm_mo_beta_average
END_PROVIDER
subroutine set_natural_mos
@ -246,8 +257,8 @@ END_PROVIDER
do l = 1, ao_num
do i = 1, mo_tot_num
do j = 1, mo_tot_num
mo_alpha = one_body_dm_mo_alpha(j,i)
mo_beta = one_body_dm_mo_beta(j,i)
mo_alpha = one_body_dm_mo_alpha_average(j,i)
mo_beta = one_body_dm_mo_beta_average(j,i)
! if(dabs(dm_mo).le.1.d-10)cycle
one_body_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
one_body_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta