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https://github.com/QuantumPackage/qp2.git
synced 2024-12-25 04:53:32 +01:00
Added dgemv in sigma vector.
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5a8c58c8d2
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77949a12a0
@ -114,14 +114,14 @@ use bitmasks
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBSET(Jsomo,q-1)
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Jdomo = Idomo
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-2)))
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kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
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kend = idxI-1
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else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
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! SOMO -> SOMO
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBSET(Idomo,q-1)
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-4)))
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kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4)))
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kend = idxI-1
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else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
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! DOMO -> VMO
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@ -136,7 +136,7 @@ use bitmasks
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBCLR(Idomo,p-1)
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Jdomo = IBSET(Jdomo,q-1)
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-2)))
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kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
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kend = idxI-1
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else
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print*,"Something went wrong in obtain_associated_alphaI"
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@ -386,14 +386,14 @@ END_PROVIDER
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBSET(Jsomo,q-1)
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Jdomo = Idomo
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-2)))
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kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
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kend = idxI-1
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else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
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! SOMO -> SOMO
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBSET(Idomo,q-1)
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-4)))
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kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4)))
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kend = idxI-1
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else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
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! DOMO -> VMO
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@ -408,7 +408,7 @@ END_PROVIDER
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBCLR(Idomo,p-1)
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Jdomo = IBSET(Jdomo,q-1)
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-2)))
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kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
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kend = idxI-1
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else
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print*,"Something went wrong in obtain_associated_alphaI"
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@ -460,16 +460,19 @@ END_PROVIDER
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BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ]
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&BEGIN_PROVIDER [ integer, cfg_nsomo_max ]
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&BEGIN_PROVIDER [ integer, cfg_nsomo_min ]
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implicit none
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BEGIN_DOC
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! Returns the index in psi_configuration of the first cfg with
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! the requested seniority
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!
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! cfg_nsomo_max : Max number of SOMO in the current wave function
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! cfg_nsomo_min : Min number of SOMO in the current wave function
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END_DOC
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integer :: i, k, s, sold
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integer :: i, k, s, sold, soldmin
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cfg_seniority_index(:) = -1
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sold = -1
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soldmin = 2000
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cfg_nsomo_max = 0
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do i=1,N_configuration
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s = 0
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@ -482,6 +485,10 @@ END_PROVIDER
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cfg_seniority_index(s) = i
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cfg_nsomo_max = s
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endif
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if (soldmin .GT. s ) then
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soldmin = s
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cfg_nsomo_min = s
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endif
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enddo
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END_PROVIDER
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@ -1,4 +1,5 @@
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BEGIN_PROVIDER [ integer, NSOMOMax]
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&BEGIN_PROVIDER [ integer, NSOMOMin]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer, NBFMax]
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@ -11,6 +12,7 @@
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! required for the calculation of prototype arrays.
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END_DOC
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NSOMOMax = min(elec_num, cfg_nsomo_max + 2)
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NSOMOMin = cfg_nsomo_min
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! Note that here we need NSOMOMax + 2 sizes
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NCSFMax = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2)-binom(NSOMOMax,((NSOMOMax+1)/2)+1)))) ! TODO: NCSFs for MS=0
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NBFMax = NCSFMax
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@ -27,11 +29,13 @@
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integer ncfgpersomo
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detDimperBF = 0
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MS = elec_alpha_num-elec_beta_num
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!print *,"NSOMOMax=",NSOMOMax, cfg_seniority_index(0)
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!print *,"NSOMOMax=",NSOMOMax, cfg_seniority_index(NSOMOMin)
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!print *,"NSOMOMin=",NSOMOMin
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! number of cfgs = number of dets for 0 somos
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n_CSF = cfg_seniority_index(0)-1
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ncfgprev = cfg_seniority_index(0)
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do i = 0-iand(MS,1)+2, NSOMOMax,2
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n_CSF = cfg_seniority_index(NSOMOMin)-1
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ncfgprev = cfg_seniority_index(NSOMOMin)
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!do i = 0-iand(MS,1)+2, NSOMOMax,2
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do i = NSOMOMin, NSOMOMax,2
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if(cfg_seniority_index(i) .EQ. -1)then
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ncfgpersomo = N_configuration + 1
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else
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@ -163,6 +167,7 @@ end subroutine get_phase_qp_to_cfg
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countdet = 0
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integer istate
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istate = 1
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psi_csf_to_config_data(1) = 1
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phasedet = 1.0d0
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do i = 1,N_configuration
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startdet = psi_configuration_to_psi_det(1,i)
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@ -208,15 +213,17 @@ end subroutine get_phase_qp_to_cfg
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deallocate(tempCoeff)
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deallocate(tempBuffer)
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psi_config_data(i,1) = countcsf + 1
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do k=1,bfIcfg
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psi_csf_to_config_data(countcsf+k) = i
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enddo
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countcsf += bfIcfg
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psi_config_data(i,2) = countcsf
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psi_csf_to_config_data(countcsf) = i
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enddo
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print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
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END_PROVIDER
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BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
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BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (NSOMOMin:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
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&BEGIN_PROVIDER [ integer, rowsmax]
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&BEGIN_PROVIDER [ integer, colsmax]
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use cfunctions
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@ -235,7 +242,6 @@ end subroutine get_phase_qp_to_cfg
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cols = -1
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integer*8 MS
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MS = elec_alpha_num-elec_beta_num
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integer nsomomin
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nsomomin = elec_alpha_num-elec_beta_num
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rowsmax = 0
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colsmax = 0
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@ -246,7 +252,7 @@ end subroutine get_phase_qp_to_cfg
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!print *,"Doing SOMO->SOMO"
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AIJpqMatrixDimsList(0,1,1,1,1) = 1
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AIJpqMatrixDimsList(0,1,1,1,2) = 1
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do i = 2-iand(nsomomin,1), NSOMOMax, 2
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do i = NSOMOMin, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i-2,i-2, 2
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Jsomo = ISHFT(1_8,j)-1
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@ -292,7 +298,7 @@ end subroutine get_phase_qp_to_cfg
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!print *,"Doing DOMO->VMO"
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AIJpqMatrixDimsList(0,2,1,1,1) = 1
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AIJpqMatrixDimsList(0,2,1,1,2) = 1
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do i = 0+iand(nsomomin,1), NSOMOMax, 2
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do i = NSOMOMin, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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tmpsomo = ISHFT(1_8,i+2)-1
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do j = i+2,i+2, 2
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@ -344,7 +350,7 @@ end subroutine get_phase_qp_to_cfg
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!print *,"Doing SOMO->VMO"
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AIJpqMatrixDimsList(0,3,1,1,1) = 1
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AIJpqMatrixDimsList(0,3,1,1,2) = 1
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do i = 2-iand(nsomomin,1), NSOMOMax, 2
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do i = NSOMOMin, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i,i, 2
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Jsomo = ISHFT(1_8,j)-1
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@ -386,7 +392,7 @@ end subroutine get_phase_qp_to_cfg
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!print *,"Doing DOMO->SOMO"
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AIJpqMatrixDimsList(0,4,1,1,1) = 1
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AIJpqMatrixDimsList(0,4,1,1,2) = 1
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do i = 2-iand(nsomomin,1), NSOMOMax, 2
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do i = NSOMOMin, NSOMOMax, 2
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do j = i,i, 2
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if(j .GT. NSOMOMax .OR. j .LE. 0) then
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cycle
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@ -425,7 +431,6 @@ end subroutine get_phase_qp_to_cfg
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END_PROVIDER
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BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,NBFMax,NBFMax)]
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!BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,-1:1,4,NSOMOMax+1,-1:1,NBFMax,NBFMax)]
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use cfunctions
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implicit none
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BEGIN_DOC
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@ -467,7 +472,7 @@ end subroutine get_phase_qp_to_cfg
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! 1. SOMO -> SOMO
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!print *,"Doing SOMO -> SOMO"
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AIJpqContainer(0,1,1,1,1,1) = 1.0d0
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do i = 2, NSOMOMax, 2
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do i = NSOMOMin+2, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i-2,i-2, 2
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if(j .GT. NSOMOMax .OR. j .LT. 0) cycle
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@ -530,7 +535,7 @@ end subroutine get_phase_qp_to_cfg
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! 2. DOMO -> VMO
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!print *,"Doing DOMO -> VMO"
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AIJpqContainer(0,2,1,1,1,1) = 1.0d0
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do i = 0, NSOMOMax, 2
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do i = NSOMOMin, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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tmpsomo = ISHFT(1_8,i+2)-1
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do j = i+2,i+2, 2
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@ -596,7 +601,7 @@ end subroutine get_phase_qp_to_cfg
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! Type
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! 3. SOMO -> VMO
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!print *,"Doing SOMO -> VMO"
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do i = 2, NSOMOMax, 2
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do i = NSOMOMin, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i,i, 2
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Jsomo = ISHFT(1_8,j)-1
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@ -655,7 +660,7 @@ end subroutine get_phase_qp_to_cfg
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! 4. DOMO -> SOMO
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!print *,"Doing DOMO -> SOMO"
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AIJpqContainer(0,4,1,1,1,1) = 1.0d0
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do i = 2, NSOMOMax, 2
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do i = NSOMOMin+2, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i,i, 2
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Jsomo = ISHFT(1_8,i)-1
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@ -902,6 +907,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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real*8,dimension(:,:,:),allocatable :: TKI
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real*8,dimension(:,:),allocatable :: GIJpqrs
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real*8,dimension(:,:,:),allocatable :: TKIGIJ
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real*8,dimension(:),allocatable :: psi_out_tmp
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real*8,dimension(:,:),allocatable :: CCmattmp
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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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@ -1187,11 +1194,29 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
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!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
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do kk = 1,n_st
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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,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
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! enddo
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!enddo
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allocate(psi_out_tmp(colsikpq))
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!allocate(CCmattmp(rowsTKI,colsikpq))
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!do m=1,colsikpq
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! do l=1,rowsTKI
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! CCmattmp(l,m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m)
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! enddo
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!enddo
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!call dgemv('T',rowsTKI, colsikpq, 1.d0, &
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! CCmattmp, size(CCmattmp,1), TKIGIJ(:,kk,j), 1, 0.d0, &
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! psi_out_tmp, 1)
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call dgemv('T',rowsTKI, colsikpq, 1.d0, &
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AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,1:rowsTKI,1:colsikpq), rowsTKI, TKIGIJ(:,kk,j), 1, 0.d0, &
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psi_out_tmp, 1)
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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,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
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enddo
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psi_out(idxs_connectedI_alpha(j)+m-1,kk) += psi_out_tmp(m)
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enddo
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deallocate(psi_out_tmp)
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!deallocate(CCmattmp)
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enddo
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totcolsTKI += colsikpq
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enddo
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@ -1274,16 +1299,16 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
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real*8 :: diag_energies(n_CSF)
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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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allocate(alphas_Icfg(N_INT,2,max(sze/2,100)))
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allocate(singlesI(N_INT,2,max(sze/2,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze/2,100)))
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allocate(idxs_singlesI(max(sze/2,100)))
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allocate(idxs_connectedI_alpha(max(sze/2,100)))
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allocate(excitationIds_single(2,max(sze/2,100)))
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allocate(excitationTypes_single(max(sze/2,100)))
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allocate(excitationIds(2,max(sze/2,100)))
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allocate(excitationTypes(max(sze/2,100)))
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allocate(diagfactors(max(sze/2,100)))
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!print *," sze = ",sze
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@ -1300,6 +1325,7 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
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!!! Single Excitations !!!
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do i=istart_cfg,iend_cfg
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print *,"I=",i
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! if Seniority_range > 8 then
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! continue
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