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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable

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eginer 2023-08-22 13:56:31 +02:00
commit b325eb66a5
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

13
src/mo_optimization/state_average_energy.irp.f
View File

@ -40,16 +40,23 @@ subroutine state_average_energy(energy)
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
@ -59,9 +66,13 @@ 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

10
src/two_body_rdm/state_av_act_2rdm.irp.f
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@ -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

90
src/two_body_rdm/state_av_full_orb_2_rdm.irp.f
View File

@ -16,7 +16,15 @@
!
! !!!!! 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
@ -32,8 +40,10 @@
enddo
enddo
enddo
!$OMP END DO
!! BETA ACTIVE - ALPHA inactive
!!
!$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
!$OMP END DO
!! ALPHA ACTIVE - BETA inactive
!!
!$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
!$OMP END DO
!! ALPHA INACTIVE - BETA INACTIVE
!!
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -70,6 +84,7 @@
state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
@ -77,6 +92,7 @@
if (.not.no_core_density)then
!! BETA ACTIVE - ALPHA CORE
!!
!$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
!$OMP END DO
!! ALPHA CORE - BETA CORE
!!
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
@ -113,8 +133,10 @@
state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
enddo
enddo
!$OMP END DO
endif
!$OMP END PARALLEL
END_PROVIDER
@ -136,8 +158,15 @@
! !!!!! 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
@ -152,8 +181,10 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA ACTIVE - ALPHA inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -169,8 +200,10 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA INACTIVE - ALPHA INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -179,12 +212,14 @@
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
!!!!!!!!!!
!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!! ALPHA ACTIVE - ALPHA CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -200,8 +235,10 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA CORE - ALPHA CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
@ -210,8 +247,10 @@
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
!$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)]
@ -232,8 +271,15 @@
! !!!!! 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
@ -248,8 +294,10 @@
enddo
enddo
enddo
!$OMP END DO
!! beta ACTIVE - beta inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -265,8 +313,10 @@
enddo
enddo
enddo
!$OMP END DO
!! beta INACTIVE - beta INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -275,12 +325,14 @@
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!! beta ACTIVE - beta CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -296,8 +348,10 @@
enddo
enddo
enddo
!$OMP END DO
!! beta CORE - beta CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
@ -306,7 +360,9 @@
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
@ -329,9 +385,17 @@
! !!!!! 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
@ -346,11 +410,13 @@
enddo
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! BETA-BETA !!!!!
!! beta ACTIVE - beta inactive
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -366,7 +432,9 @@
enddo
enddo
enddo
!$OMP END DO
!! beta INACTIVE - beta INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -375,8 +443,10 @@
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
if (.not.no_core_density)then
!! beta ACTIVE - beta CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -392,7 +462,9 @@
enddo
enddo
enddo
!$OMP END DO
!! beta CORE - beta CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
@ -401,12 +473,14 @@
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! ALPHA-ALPHA !!!!!
!! ALPHA ACTIVE - ALPHA inactive
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -422,7 +496,9 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA INACTIVE - ALPHA INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -431,8 +507,10 @@
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
if (.not.no_core_density)then
!! ALPHA ACTIVE - ALPHA CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -448,7 +526,9 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA CORE - ALPHA CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
@ -457,11 +537,13 @@
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
@ -481,7 +563,9 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA INACTIVE - BETA INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -491,11 +575,13 @@
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 1.0d0
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -515,7 +601,9 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA CORE - BETA CORE
!$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

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