LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 13:03:28 +01:00
Code Releases Activity

Optimizations, maybe wrong

Browse Source
This commit is contained in:
Anthony Scemama 2021-03-18 00:55:37 +01:00
parent 8b5d4a5bb9
commit 46d9f3c847
2 changed files with 248 additions and 248 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

377
src/csf/configuration_CI_sigma_helpers.irp.f
View File

@ -1,6 +1,6 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,mo_num*mo_num)] BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,elec_num)]
&BEGIN_PROVIDER [ integer, NalphaIcfg_list, (N_configuration) ] &BEGIN_PROVIDER [ integer, NalphaIcfg_list, (N_configuration) ]
implicit none implicit none
!use bitmasks !use bitmasks
@ -10,41 +10,43 @@ use bitmasks
! the input configuration Icfg. ! the input configuration Icfg.
END_DOC END_DOC
integer :: idxI ! The id of the Ith CFG integer :: idxI ! The id of the Ith CFG
integer(bit_kind) :: Icfg(N_int,2) integer(bit_kind) :: Icfg(N_int,2)
integer :: NalphaIcfg integer :: NalphaIcfg
logical,dimension(:,:),allocatable :: tableUniqueAlphas logical,dimension(:,:),allocatable :: tableUniqueAlphas
integer :: listholes(mo_num) integer :: listholes(mo_num)
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
integer :: nholes integer :: nholes
integer :: nvmos integer :: nvmos
integer :: listvmos(mo_num) integer :: listvmos(mo_num)
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
integer*8 :: Idomo integer*8 :: Idomo
integer*8 :: Isomo integer*8 :: Isomo
integer*8 :: Jdomo integer*8 :: Jdomo
integer*8 :: Jsomo integer*8 :: Jsomo
integer*8 :: diffSOMO integer*8 :: diffSOMO
integer*8 :: diffDOMO integer*8 :: diffDOMO
integer*8 :: xordiffSOMODOMO integer*8 :: xordiffSOMODOMO
integer :: ndiffSOMO integer :: ndiffSOMO
integer :: ndiffDOMO integer :: ndiffDOMO
integer :: nxordiffSOMODOMO integer :: nxordiffSOMODOMO
integer :: ndiffAll integer :: ndiffAll
integer :: i integer :: i
integer :: j integer :: j
integer :: k integer :: k
integer :: kstart integer :: kstart
integer :: kend integer :: kend
integer :: Nsomo_I integer :: Nsomo_I
integer :: hole integer :: hole
integer :: p integer :: p
integer :: q integer :: q
integer :: countalphas integer :: countalphas
logical :: pqAlreadyGenQ logical :: pqAlreadyGenQ
logical :: pqExistsQ logical :: pqExistsQ
logical :: ppExistsQ logical :: ppExistsQ
double precision :: t0, t1
call wall_time(t0)
allocate(tableUniqueAlphas(mo_num,mo_num)) allocate(tableUniqueAlphas(mo_num,mo_num))
NalphaIcfg_list = 0 NalphaIcfg_list = 0
@ -60,19 +62,19 @@ use bitmasks
nholes = 0 nholes = 0
! holes in SOMO ! holes in SOMO
do i = 1,mo_num do i = 1,mo_num
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1 nholes += 1
listholes(nholes) = i listholes(nholes) = i
holetype(nholes) = 1 holetype(nholes) = 1
endif endif
end do end do
! holes in DOMO ! holes in DOMO
do i = 1,mo_num do i = 1,mo_num
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1 nholes += 1
listholes(nholes) = i listholes(nholes) = i
holetype(nholes) = 2 holetype(nholes) = 2
endif endif
end do end do
! find vmos ! find vmos
@ -80,16 +82,17 @@ use bitmasks
vmotype = -1 vmotype = -1
nvmos = 0 nvmos = 0
do i = 1,mo_num do i = 1,mo_num
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then
if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then if(IAND(Isomo,(IBSET(0_8,i-1))) .EQ. 0) then
nvmos += 1 nvmos += 1
listvmos(nvmos) = i listvmos(nvmos) = i
vmotype(nvmos) = 1 vmotype(nvmos) = 1
else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0 ) then else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1) then
nvmos += 1 nvmos += 1
listvmos(nvmos) = i listvmos(nvmos) = i
vmotype(nvmos) = 2 vmotype(nvmos) = 2
end if end if
end if
end do end do
tableUniqueAlphas = .FALSE. tableUniqueAlphas = .FALSE.
@ -106,157 +109,161 @@ use bitmasks
kend = idxI-1 kend = idxI-1
do i = 1,nholes do i = 1,nholes
p = listholes(i) p = listholes(i)
do j = 1,nvmos do j = 1,nvmos
q = listvmos(j) q = listvmos(j)
if(p .EQ. q) cycle if(p .EQ. q) cycle
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO ! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1) Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo Jdomo = Idomo
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2))) kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
kend = idxI-1 kend = idxI-1
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO ! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1) Jdomo = IBSET(Idomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4))) kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4)))
kend = idxI-1 kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO ! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1) Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1) Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1) Jdomo = IBCLR(Idomo,p-1)
kstart = cfg_seniority_index(Nsomo_I) kstart = cfg_seniority_index(Nsomo_I)
kend = idxI-1 kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO ! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1) Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1) Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1) Jdomo = IBSET(Jdomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2))) kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
kend = idxI-1 kend = idxI-1
else else
print*,"Something went wrong in obtain_associated_alphaI" print*,"Something went wrong in obtain_associated_alphaI"
endif
! Again, we don't have to search from 1
! we just use seniority to find the
! first index with NSOMO - 2 to NSOMO + 2
! this is what is done in kstart, kend
pqAlreadyGenQ = .FALSE.
! First check if it can be generated before
do k = kstart, kend
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
pqAlreadyGenQ = .TRUE.
ppExistsQ = .TRUE.
EXIT
endif endif
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
! Again, we don't have to search from 1 pqAlreadyGenQ = .TRUE.
! we just use seniorty to find the EXIT
! first index with NSOMO - 2 to NSOMO + 2
! this is what is done in kstart, kend
pqAlreadyGenQ = .FALSE.
! First check if it can be generated before
do k = kstart, kend
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
pqAlreadyGenQ = .TRUE.
ppExistsQ = .TRUE.
EXIT
endif
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
pqAlreadyGenQ = .TRUE.
EXIT
endif
end do
if(pqAlreadyGenQ) cycle
pqExistsQ = .FALSE.
if(.NOT. pqExistsQ) then
tableUniqueAlphas(p,q) = .TRUE.
endif endif
end do end do
if(pqAlreadyGenQ) cycle
pqExistsQ = .FALSE.
if(.NOT. pqExistsQ) then
tableUniqueAlphas(p,q) = .TRUE.
endif
end do
end do end do
!print *,tableUniqueAlphas(:,:) !print *,tableUniqueAlphas(:,:)
! prune list of alphas ! prune list of alphas
Isomo = Icfg(1,1) Isomo = Icfg(1,1)
Idomo = Icfg(1,2) Idomo = Icfg(1,2)
Jsomo = Icfg(1,1) Jsomo = Icfg(1,1)
Jdomo = Icfg(1,2) Jdomo = Icfg(1,2)
NalphaIcfg = 0 NalphaIcfg = 0
do i = 1, nholes do i = 1, nholes
p = listholes(i) p = listholes(i)
do j = 1, nvmos do j = 1, nvmos
q = listvmos(j) q = listvmos(j)
if(p .EQ. q) cycle if(p .EQ. q) cycle
if(tableUniqueAlphas(p,q)) then if(tableUniqueAlphas(p,q)) then
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO ! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1) Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo Jdomo = Idomo
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO ! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1) Jdomo = IBSET(Idomo,q-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO ! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1) Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1) Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1) Jdomo = IBCLR(Idomo,p-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO ! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1) Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1) Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1) Jdomo = IBSET(Jdomo,q-1)
else else
print*,"Something went wrong in obtain_associated_alphaI" print*,"Something went wrong in obtain_associated_alphaI"
endif endif
! SOMO ! SOMO
NalphaIcfg += 1 NalphaIcfg += 1
!print *,i,j,"|",NalphaIcfg !print *,i,j,"|",NalphaIcfg
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Jsomo alphasIcfg_list(1,1,idxI,NalphaIcfg) = Jsomo
alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1) alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
NalphaIcfg_list(idxI) = NalphaIcfg NalphaIcfg_list(idxI) = NalphaIcfg
endif endif
end do end do
end do end do
! Check if this Icfg has been previously generated as a mono ! Check if this Icfg has been previously generated as a mono
ppExistsQ = .False. ppExistsQ = .False.
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1)) Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2)) Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
do k = 1, idxI-1 kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
diffSOMO = IEOR(Isomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k))) do k = kstart, idxI-1
diffDOMO = IEOR(Idomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k))) diffSOMO = IEOR(Isomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO) ndiffSOMO = POPCNT(diffSOMO)
ndiffSOMO = POPCNT(diffSOMO) if (ndiffSOMO /= 2) cycle
ndiffDOMO = POPCNT(diffDOMO) diffDOMO = IEOR(Idomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO) xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4)) then
ppExistsQ = .TRUE. ppExistsQ = .TRUE.
EXIT EXIT
endif endif
end do end do
! Diagonal part (pp,qq) ! Diagonal part (pp,qq)
if(nholes > 0 .AND. (.NOT. ppExistsQ))then if(nholes > 0 .AND. (.NOT. ppExistsQ))then
! SOMO ! SOMO
NalphaIcfg += 1 NalphaIcfg += 1
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Icfg(1,1) alphasIcfg_list(1,1,idxI,NalphaIcfg) = Icfg(1,1)
alphasIcfg_list(1,2,idxI,NalphaIcfg) = Icfg(1,2) alphasIcfg_list(1,2,idxI,NalphaIcfg) = Icfg(1,2)
NalphaIcfg_list(idxI) = NalphaIcfg NalphaIcfg_list(idxI) = NalphaIcfg
endif endif
NalphaIcfg = 0 NalphaIcfg = 0
enddo ! end loop idxI enddo ! end loop idxI
call wall_time(t1)
print *, 'Preparation : ', t1 - t0
END_PROVIDER END_PROVIDER
@ -416,7 +423,7 @@ END_PROVIDER
endif endif
! Again, we don't have to search from 1 ! Again, we don't have to search from 1
! we just use seniorty to find the ! we just use seniortiy to find the
! first index with NSOMO - 2 to NSOMO + 2 ! first index with NSOMO - 2 to NSOMO + 2
! this is what is done in kstart, kend ! this is what is done in kstart, kend

111
src/csf/sigma_vector.irp.f
View File

@ -144,6 +144,7 @@ end subroutine get_phase_qp_to_cfg
integer :: nt integer :: nt
norm_det1 = 0.d0 norm_det1 = 0.d0
MS = elec_alpha_num - elec_beta_num MS = elec_alpha_num - elec_beta_num
print *,"Maxbfdim=",NBFMax print *,"Maxbfdim=",NBFMax
@ -444,7 +445,6 @@ end subroutine get_phase_qp_to_cfg
print *,"Rowsmax=",rowsmax," Colsmax=",colsmax print *,"Rowsmax=",rowsmax," Colsmax=",colsmax
END_PROVIDER END_PROVIDER
!BEGIN_PROVIDER [ real*8, AIJpqContainer, (NSOMOMin:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,NBFMax,NBFMax)]
BEGIN_PROVIDER [ real*8, AIJpqContainer, (NBFMax,NBFmax,NSOMOMax+1,NSOMOMax+1,4,NSOMOMin:NSOMOMax)] BEGIN_PROVIDER [ real*8, AIJpqContainer, (NBFMax,NBFmax,NSOMOMax+1,NSOMOMax+1,4,NSOMOMin:NSOMOMax)]
use cfunctions use cfunctions
implicit none implicit none
@ -476,79 +476,72 @@ end subroutine get_phase_qp_to_cfg
cols = -1 cols = -1
integer*8 MS integer*8 MS
MS = 0 MS = 0
touch AIJpqMatrixDimsList
real*8,dimension(:,:),allocatable :: meMatrix real*8,dimension(:,:),allocatable :: meMatrix
integer maxdim integer maxdim
!maxdim = max(rowsmax,colsmax)
! allocate matrix
!print *,"rowsmax =",rowsmax," colsmax=",colsmax
!print *,"NSOMOMax = ",NSOMOMax
! Type ! Type
! 1. SOMO -> SOMO ! 1. SOMO -> SOMO
!print *,"Doing SOMO -> SOMO" AIJpqContainer = 0.d0
!AIJpqContainer(NSOMOMin,1,1,1,1,1) = 1.0d0
AIJpqContainer(1,1,1,1,1,NSOMOMin) = 1.0d0 AIJpqContainer(1,1,1,1,1,NSOMOMin) = 1.0d0
integer :: rows_old, cols_old
rows_old = -1
cols_old = -1
allocate(meMatrix(1,1))
do i = NSOMOMin+2, NSOMOMax, 2 do i = NSOMOMin+2, NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1 Isomo = ISHFT(1_8,i)-1
do j = i-2,i-2, 2 j=i-2
if(j .GT. NSOMOMax .OR. j .LT. 0) cycle if(j .GT. NSOMOMax .OR. j .LT. 0) cycle
!print *,"i,j=",i,j nsomoi = i
do k = 1,i do k = 1,i
do l = 1,i orbp = k
do l = 1,i
! Define Jsomo ! Define Jsomo
if(k .NE. l) then if(k .NE. l) then
Jsomo = IBCLR(Isomo, k-1) Jsomo = IBCLR(Isomo, k-1)
Jsomo = IBCLR(Jsomo, l-1) Jsomo = IBCLR(Jsomo, l-1)
nsomoi = i nsomoj = j
nsomoj = j else
else Isomo = ISHFT(1_8,i)-1
Isomo = ISHFT(1_8,i)-1 Jsomo = ISHFT(1_8,i)-1
Jsomo = ISHFT(1_8,i)-1 nsomoj = i
nsomoi = i endif
nsomoj = i
endif
!print *,"k,l=",k,l call getApqIJMatrixDims(Isomo, &
!call debug_spindet(Jsomo,1) Jsomo, &
!call debug_spindet(Isomo,1) MS, &
rows, &
cols)
!AIJpqContainer(nsomoi,1,k,l,:,:) = 0.0d0 orbq = l
AIJpqContainer(:,:,k,l,1,nsomoi) = 0.0d0 if ((rows /= rows_old).or.(cols /= cols_old)) then
call getApqIJMatrixDims(Isomo, & deallocate(meMatrix)
Jsomo, & allocate(meMatrix(rows,cols))
MS, & rows_old = rows
rows, & cols_old = cols
cols) endif
meMatrix = 0.0d0
orbp = k ! fill matrix
orbq = l call getApqIJMatrixDriver(Isomo, &
allocate(meMatrix(rows,cols)) Jsomo, &
meMatrix = 0.0d0 orbp, &
! fill matrix orbq, &
call getApqIJMatrixDriver(Isomo, & MS, &
Jsomo, & NMO, &
orbp, & meMatrix, &
orbq, & rows, &
MS, & cols)
NMO, & ! i -> j
meMatrix, & do ri = 1,rows
rows, & do ci = 1,cols
cols) AIJpqContainer(ri,ci,k,l,1,nsomoi) = meMatrix(ri, ci)
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
!call printMatrix(meMatrix,rows,cols)
! i -> j
do ri = 1,rows
do ci = 1,cols
!AIJpqContainer(nsomoi,1,k,l,ri,ci) = meMatrix(ri, ci)
AIJpqContainer(ri,ci,k,l,1,nsomoi) = meMatrix(ri, ci)
end do
end do end do
deallocate(meMatrix)
end do end do
end do end do
end do end do
end do end do
deallocate(meMatrix)
! Type ! Type
! 2. DOMO -> VMO ! 2. DOMO -> VMO
!print *,"Doing DOMO -> VMO" !print *,"Doing DOMO -> VMO"