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https://github.com/QuantumPackage/qp2.git
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Moved allocations from declaration.
This commit is contained in:
vijay gopal chilkuri
parent
6486c89583
commit
49e5d57c40
@ -872,19 +872,16 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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real*8,intent(out) :: psi_out(sze,n_st)
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integer(bit_kind) :: Icfg(N_INT,2)
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integer :: i,j,k,l,p,q,noccp,noccq, ii, jj, m, n, idxI, kk, nocck,orbk
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integer(bit_kind) :: alphas_Icfg(N_INT,2,max(sze,100))
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integer(bit_kind) :: singlesI(N_INT,2,max(sze,100))
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integer(bit_kind) :: connectedI_alpha(N_INT,2,max(sze,100))
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integer :: idxs_singlesI(max(sze,100))
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integer :: idxs_connectedI_alpha(max(sze,100))
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integer(bit_kind) :: psi_configuration_out(N_INT,2,max(sze,100))
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real*8 :: psi_coef_out(n_CSF)
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logical :: psi_coef_out_init(n_CSF)
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integer :: excitationIds_single(2,max(sze,100))
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integer :: excitationTypes_single(max(sze,100))
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integer :: excitationIds(2,max(sze,100))
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integer :: excitationTypes(max(sze,100))
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real*8 :: diagfactors(max(sze,100))
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integer(bit_kind),dimension(:,:,:),allocatable :: alphas_Icfg
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integer(bit_kind),dimension(:,:,:),allocatable :: singlesI
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integer(bit_kind),dimension(:,:,:),allocatable :: connectedI_alpha
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integer,dimension(:),allocatable :: idxs_singlesI
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integer,dimension(:),allocatable :: idxs_connectedI_alpha
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integer,dimension(:,:),allocatable :: excitationIds_single
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integer,dimension(:),allocatable :: excitationTypes_single
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integer,dimension(:,:),allocatable :: excitationIds
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integer,dimension(:),allocatable :: excitationTypes
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real*8,dimension(:),allocatable :: diagfactors
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integer :: nholes
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integer :: nvmos
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integer :: listvmos(mo_num)
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@ -909,7 +906,18 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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real*8, external :: mo_two_e_integral
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real*8, external :: get_two_e_integral
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real*8 :: diag_energies(n_CSF)
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!PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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! allocate
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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allocate(singlesI(N_INT,2,max(sze,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze,100)))
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allocate(idxs_singlesI(max(sze,100)))
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allocate(idxs_connectedI_alpha(max(sze,100)))
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allocate(excitationIds_single(2,max(sze,100)))
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allocate(excitationTypes_single(max(sze,100)))
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allocate(excitationIds(2,max(sze,100)))
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allocate(excitationTypes(max(sze,100)))
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allocate(diagfactors(max(sze,100)))
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!print *," sze = ",sze
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call calculate_preconditioner_cfg(diag_energies)
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@ -918,7 +926,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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norm_coef_cfg=0.d0
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psi_out=0.d0
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psi_coef_out_init = .False.
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istart_cfg = psi_csf_to_config_data(istart)
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iend_cfg = psi_csf_to_config_data(iend)
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@ -1026,7 +1033,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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cntj += 1
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meCC1 = AIJpqContainer(NSOMOI,NSOMOJ,extype,pmodel,qmodel,cnti,cntj)
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psi_out(jj,kk) += meCC1 * psi_in(ii,kk) * h_core_ri(p,q)
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psi_coef_out_init(jj) = .True.
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enddo
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enddo
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enddo
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@ -1185,7 +1191,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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do m = 1,colsikpq
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do l = 1,rowsTKI
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psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
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psi_coef_out_init(idxs_connectedI_alpha(j)+m-1) = .True.
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enddo
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enddo
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enddo
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@ -1234,19 +1239,16 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
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real*8,intent(out) :: psi_out(sze,n_st)
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integer(bit_kind) :: Icfg(N_INT,2)
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integer :: i,j,k,l,p,q,noccp,noccq, ii, jj, m, n, idxI, kk, nocck,orbk
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integer(bit_kind) :: alphas_Icfg(N_INT,2,max(sze,100))
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integer(bit_kind) :: singlesI(N_INT,2,max(sze,100))
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integer(bit_kind) :: connectedI_alpha(N_INT,2,max(sze,100))
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integer :: idxs_singlesI(max(sze,100))
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integer :: idxs_connectedI_alpha(max(sze,100))
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integer(bit_kind) :: psi_configuration_out(N_INT,2,max(sze,100))
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real*8 :: psi_coef_out(n_CSF)
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logical :: psi_coef_out_init(n_CSF)
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integer :: excitationIds_single(2,max(sze,100))
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integer :: excitationTypes_single(max(sze,100))
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integer :: excitationIds(2,max(sze,100))
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integer :: excitationTypes(max(sze,100))
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real*8 :: diagfactors(max(sze,100))
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integer(bit_kind),dimension(:,:,:),allocatable :: alphas_Icfg
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integer(bit_kind),dimension(:,:,:),allocatable :: singlesI
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integer(bit_kind),dimension(:,:,:),allocatable :: connectedI_alpha
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integer,dimension(:),allocatable :: idxs_singlesI
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integer,dimension(:),allocatable :: idxs_connectedI_alpha
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integer,dimension(:,:),allocatable :: excitationIds_single
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integer,dimension(:),allocatable :: excitationTypes_single
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integer,dimension(:,:),allocatable :: excitationIds
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integer,dimension(:),allocatable :: excitationTypes
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real*8,dimension(:),allocatable :: diagfactors
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integer :: nholes
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integer :: nvmos
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integer :: listvmos(mo_num)
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@ -1271,7 +1273,19 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
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real*8, external :: mo_two_e_integral
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real*8, external :: get_two_e_integral
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real*8 :: diag_energies(n_CSF)
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!PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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! allocate
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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allocate(singlesI(N_INT,2,max(sze,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze,100)))
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allocate(idxs_singlesI(max(sze,100)))
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allocate(idxs_connectedI_alpha(max(sze,100)))
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allocate(excitationIds_single(2,max(sze,100)))
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allocate(excitationTypes_single(max(sze,100)))
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allocate(excitationIds(2,max(sze,100)))
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allocate(excitationTypes(max(sze,100)))
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allocate(diagfactors(max(sze,100)))
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!print *," sze = ",sze
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call calculate_preconditioner_cfg(diag_energies)
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@ -1280,7 +1294,6 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
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norm_coef_cfg=0.d0
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psi_out=0.d0
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psi_coef_out_init = .False.
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istart_cfg = psi_csf_to_config_data(istart)
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iend_cfg = psi_csf_to_config_data(iend)
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@ -1388,7 +1401,6 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
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cntj += 1
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meCC1 = AIJpqContainer(NSOMOI,NSOMOJ,extype,pmodel,qmodel,cnti,cntj)
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psi_out(jj,kk) += meCC1 * psi_in(ii,kk) * h_core_ri(p,q)
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psi_coef_out_init(jj) = .True.
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enddo
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enddo
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enddo
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@ -1527,7 +1539,6 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
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do m = 1,colsikpq
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do l = 1,rowsTKI
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psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
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psi_coef_out_init(idxs_connectedI_alpha(j)+m-1) = .True.
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enddo
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enddo
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enddo
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