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OpenMP in MO optimization

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This commit is contained in:
Anthony Scemama 2023-08-22 10:49:59 +02:00
parent e2416a2d68
commit 7afc7e5fa4
7 changed files with 231 additions and 127 deletions
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2
external/ezfio vendored

@ -1 +1 @@
Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c
Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102

2
src/mo_optimization/optimization.irp.f → src/mo_optimization/cipsi_orb_opt.irp.f
View File

@ -15,7 +15,7 @@ subroutine run_optimization
logical :: not_converged
character (len=100) :: filename
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map ao_pseudo_integrals
not_converged = .True.
nb_iter = 0

17
src/mo_optimization/state_average_energy.irp.f
View File

@ -39,17 +39,24 @@ subroutine state_average_energy(energy)
double precision :: get_two_e_integral
double precision :: mono_e, bi_e
integer :: i,j,k,l
energy = nuclear_repulsion
! mono electronic part
!$OMP PARALLEL DEFAULT(NONE) PRIVATE(i,j,k,l,mono_e, bi_e) &
!$OMP SHARED(mo_num, mo_integrals_map, two_e_dm_mo, one_e_dm_mo, energy, &
!$OMP mo_one_e_integrals)
mono_e = 0d0
!$OMP DO
do j = 1, mo_num
do i = 1, mo_num
mono_e = mono_e + mo_one_e_integrals(i,j) * one_e_dm_mo(i,j)
enddo
enddo
!$OMP END DO NOWAIT
! bi electronic part
bi_e = 0d0
!$OMP DO
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -59,13 +66,17 @@ subroutine state_average_energy(energy)
enddo
enddo
enddo
!$OMP END DO
! State average energy
energy = mono_e + 0.5d0 * bi_e + nuclear_repulsion
!$OMP CRITICAL
energy = energy + mono_e + 0.5d0 * bi_e
!$OMP END CRITICAL
!$OMP END PARALLEL
! Check
!call print_energy_components
print*,'State average energy:', energy
!print*,ci_energy

10
src/two_body_rdm/state_av_act_2rdm.irp.f
View File

@ -17,12 +17,12 @@
state_weights = state_average_weight
integer :: ispin
! condition for alpha/beta spin
print*,''
print*,''
print*,''
print*,'providint state_av_act_2_rdm_ab_mo '
! print*,''
! print*,''
! print*,''
! print*,'Providing state_av_act_2_rdm_ab_mo '
ispin = 3
print*,'ispin = ',ispin
! print*,'ispin = ',ispin
state_av_act_2_rdm_ab_mo = 0.d0
call wall_time(wall_1)
double precision :: wall_1, wall_2

320
src/two_body_rdm/state_av_full_orb_2_rdm.irp.f
View File

@ -4,7 +4,7 @@
state_av_full_occ_2_rdm_ab_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC
! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta + beta/alpha electrons
! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta + beta/alpha electrons
!
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi_{istate}>
!
@ -12,11 +12,19 @@
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta} * 2
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
PROVIDE n_core_orb list_core
state_av_full_occ_2_rdm_ab_mo = 0.d0
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
!$OMP list_core, list_act, list_inact, no_core_density, &
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
!$OMP state_av_act_2_rdm_ab_mo, state_av_full_occ_2_rdm_ab_mo)
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -25,15 +33,17 @@
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
! alph beta alph beta
state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = &
! alph beta alph beta
state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = &
state_av_act_2_rdm_ab_mo(l,k,j,i)
enddo
enddo
enddo
enddo
!! BETA ACTIVE - ALPHA inactive
!!
!$OMP END DO
!! BETA ACTIVE - ALPHA inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -45,9 +55,11 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA ACTIVE - BETA inactive
!!
!! ALPHA ACTIVE - BETA inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -59,9 +71,11 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA INACTIVE - BETA INACTIVE
!!
!! ALPHA INACTIVE - BETA INACTIVE
!!
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -70,13 +84,15 @@
state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!! BETA ACTIVE - ALPHA CORE
!!
!! BETA ACTIVE - ALPHA CORE
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -88,9 +104,11 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA ACTIVE - BETA CORE
!!
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -102,9 +120,11 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA CORE - BETA CORE
!!
!! ALPHA CORE - BETA CORE
!!
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
@ -113,9 +133,11 @@
state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
enddo
enddo
!$OMP END DO
endif
END_PROVIDER
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
@ -123,7 +145,7 @@
state_av_full_occ_2_rdm_aa_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC
! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons
! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons
!
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,alpha} a_{l,alpha} a_{k,alpha} |Psi_{istate}>
!
@ -131,13 +153,20 @@
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
PROVIDE n_core_orb list_core
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
!$OMP list_core, list_act, list_inact, no_core_density, &
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
!$OMP state_av_act_2_rdm_aa_mo, state_av_full_occ_2_rdm_aa_mo)
!! PURE ACTIVE PART ALPHA-ALPHA
!!
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -152,74 +181,84 @@
enddo
enddo
enddo
!! ALPHA ACTIVE - ALPHA inactive
!!
!$OMP END DO
!! ALPHA ACTIVE - ALPHA inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!$OMP END DO
!! ALPHA INACTIVE - ALPHA INACTIVE
!! ALPHA INACTIVE - ALPHA INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
!!!!!!!!!!
!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!! CAN BE USED
!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!! ALPHA ACTIVE - ALPHA CORE
!! ALPHA ACTIVE - ALPHA CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA CORE - ALPHA CORE
!$OMP END DO
!! ALPHA CORE - ALPHA CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
END_PROVIDER
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
implicit none
state_av_full_occ_2_rdm_bb_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
!
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,beta} a^{\dagger}_{j,beta} a_{l,beta} a_{k,beta} |Psi_{istate}>
!
@ -227,13 +266,20 @@
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
PROVIDE n_core_orb list_core
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
!$OMP list_core, list_act, list_inact, no_core_density, &
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
!$OMP state_av_act_2_rdm_bb_mo, state_av_full_occ_2_rdm_bb_mo)
!! PURE ACTIVE PART beta-beta
!!
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -242,80 +288,90 @@
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = &
state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = &
state_av_act_2_rdm_bb_mo(l,k,j,i)
enddo
enddo
enddo
enddo
!! beta ACTIVE - beta inactive
!!
!$OMP END DO
!! beta ACTIVE - beta inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo
enddo
enddo
!$OMP END DO
!! beta INACTIVE - beta INACTIVE
!! beta INACTIVE - beta INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!! beta ACTIVE - beta CORE
!! beta ACTIVE - beta CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo
enddo
enddo
!! beta CORE - beta CORE
!$OMP END DO
!! beta CORE - beta CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
!$OMP END PARALLEL
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
implicit none
state_av_full_occ_2_rdm_spin_trace_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
!
! = \sum_{istate} w(istate) * \sum_{sigma,sigma'} <Psi_{istate}| a^{\dagger}_{i,sigma} a^{\dagger'}_{j,sigma} a_{l,sigma'} a_{k,sigma} |Psi_{istate}>
!
@ -324,14 +380,22 @@
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
PROVIDE n_core_orb list_core
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
!$OMP list_core, list_act, list_inact, no_core_density, &
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
!$OMP state_av_act_2_rdm_spin_trace_mo, state_av_full_occ_2_rdm_spin_trace_mo)
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!! PURE ACTIVE PART SPIN-TRACE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -340,128 +404,146 @@
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += &
state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += &
state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! BETA-BETA !!!!!
!! beta ACTIVE - beta inactive
!! beta ACTIVE - beta inactive
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo
enddo
enddo
!! beta INACTIVE - beta INACTIVE
!$OMP END DO
!! beta INACTIVE - beta INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
if (.not.no_core_density)then
!! beta ACTIVE - beta CORE
!! beta ACTIVE - beta CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo
enddo
enddo
!! beta CORE - beta CORE
!$OMP END DO
!! beta CORE - beta CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! ALPHA-ALPHA !!!!!
!! ALPHA ACTIVE - ALPHA inactive
!! ALPHA ACTIVE - ALPHA inactive
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA INACTIVE - ALPHA INACTIVE
!$OMP END DO
!! ALPHA INACTIVE - ALPHA INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
if (.not.no_core_density)then
!! ALPHA ACTIVE - ALPHA CORE
!! ALPHA ACTIVE - ALPHA CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA CORE - ALPHA CORE
!$OMP END DO
!! ALPHA CORE - ALPHA CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! ALPHA-BETA + BETA-ALPHA !!!!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -474,14 +556,16 @@
! beta alph beta alph
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! BETA INACTIVE - ALPHA ACTIVE
! beta alph beta alpha
! beta alph beta alpha
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! alph beta alph beta
! alph beta alph beta
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA INACTIVE - BETA INACTIVE
!$OMP END DO
!! ALPHA INACTIVE - BETA INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -491,31 +575,35 @@
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 1.0d0
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
!! BETA ACTIVE - ALPHA CORE
!! BETA ACTIVE - ALPHA CORE
! alph beta alph beta
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0D0 * one_e_dm_mo_beta_average(jorb,iorb)
! beta alph beta alph
! beta alph beta alph
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0D0 * one_e_dm_mo_beta_average(jorb,iorb)
!! ALPHA ACTIVE - BETA CORE
!! ALPHA ACTIVE - BETA CORE
! alph beta alph beta
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0D0 * one_e_dm_mo_alpha_average(jorb,iorb)
! beta alph beta alph
! beta alph beta alph
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0D0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA CORE - BETA CORE
!$OMP END DO
!! ALPHA CORE - BETA CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
@ -525,7 +613,9 @@
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 1.0D0
enddo
enddo
!$OMP END DO
endif
!$OMP END PARALLEL
END_PROVIDER
END_PROVIDER

5
src/two_body_rdm/two_e_dm_mo.irp.f
View File

@ -16,6 +16,9 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
two_e_dm_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
!$OMP PARALLEL DO PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_core_inact_act_orb, list_core_inact_act, &
!$OMP two_e_dm_mo, state_av_full_occ_2_rdm_spin_trace_mo)
do l=1,n_core_inact_act_orb
lorb = list_core_inact_act(l)
do k=1,n_core_inact_act_orb
@ -29,7 +32,7 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
enddo
enddo
enddo
two_e_dm_mo(:,:,:,:) = two_e_dm_mo(:,:,:,:)
!$OMP END PARALLEL DO
END_PROVIDER