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https://github.com/pfloos/quack
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clean dBSE code
This commit is contained in:
parent
2d02a4b694
commit
986caedeac
119
input/basis
119
input/basis
@ -1,66 +1,71 @@
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1 21
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S 10
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1 54620.0000000 0.0000180
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2 8180.0000000 0.0001380
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3 1862.0000000 0.0007230
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4 527.3000000 0.0030390
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5 172.0000000 0.0109080
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6 62.1000000 0.0340350
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7 24.2100000 0.0911930
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8 9.9930000 0.1992680
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9 4.3050000 0.3293550
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10 1.9210000 0.3404890
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S 10
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1 54620.0000000 -0.0000030
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2 8180.0000000 -0.0000250
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3 1862.0000000 -0.0001310
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4 527.3000000 -0.0005580
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5 172.0000000 -0.0019880
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6 62.1000000 -0.0063700
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7 24.2100000 -0.0172170
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8 9.9930000 -0.0408580
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9 4.3050000 -0.0742370
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10 1.9210000 -0.1192340
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1 9
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S 8
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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S 8
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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S 1
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1 0.8663000 1.0000000
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1 0.2248000 1.0000000
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S 1
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1 0.2475000 1.0000000
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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P 1
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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D 1
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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2 9
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S 8
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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S 8
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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S 1
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1 0.1009000 1.0000000
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1 0.2248000 1.0000000
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S 1
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1 0.0412900 1.0000000
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P 4
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1 43.7500000 0.0006330
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2 10.3300000 0.0048080
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3 3.2260000 0.0205270
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4 1.1270000 0.0678160
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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P 1
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1 0.4334000 1.0000000
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1 0.2185000 1.0000000
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P 1
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1 0.1808000 1.0000000
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P 1
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1 0.0782700 1.0000000
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P 1
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1 0.0337200 1.0000000
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1 0.0561100 1.0000000
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D 1
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1 1.6350000 1.0000000
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1 0.8170000 1.0000000
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D 1
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1 0.7410000 1.0000000
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D 1
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1 0.3350000 1.0000000
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D 1
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1 0.1519000 1.0000000
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F 1
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1 0.6860000 1.0000000
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F 1
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1 0.4010000 1.0000000
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F 1
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1 0.2350000 1.0000000
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G 1
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1 0.6030000 1.0000000
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G 1
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1 0.3240000 1.0000000
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H 1
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1 0.5100000 1.0000000
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1 0.2300000 1.0000000
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@ -11,9 +11,9 @@
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# RPA RPAx ppRPA
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F F F
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# G0F2 evGF2 G0F3 evGF3
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T F F F
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F F F F
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# G0W0 evGW qsGW
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F F F
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T F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 2 2 0 0
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2 7 7 0 0
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# Znuc x y z
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Be 0.0 0.0 0.0
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N 0. 0. -1.04008632
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N 0. 0. +1.04008632
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@ -1,3 +1,4 @@
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1
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2
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Be 0.0000000000 0.0000000000 0.0000000000
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N 0.0000000000 0.0000000000 -0.5503900175
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N 0.0000000000 0.0000000000 0.5503900175
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@ -1,66 +0,0 @@
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subroutine BSE2_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,ZA_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: OmBSE
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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integer :: maxS
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: ZA_dyn(nS,nS)
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! Initialization
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ZA_dyn(:,:) = 0d0
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! Number of poles taken into account
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maxS = nS
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! Build dynamic A matrix
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do kc=1,maxS
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps)**2
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps)**2
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enddo
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine BSE2_ZA_matrix_dynamic
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@ -51,9 +51,8 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
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do kc=1,maxS
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eps = OmRPA(kc)**2 + eta**2
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/eps
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/eps
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/OmRPA(kc)**2 + eta**2
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/OmRPA(kc)**2 + eta**2
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enddo
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@ -65,17 +64,17 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
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do kc=1,maxS
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eps_A = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*(+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps_A
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eps_A = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*eps_A/(eps_A**2 + eta**2)
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eps_A = (+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*(+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps_A
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eps_A = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*eps_A/(eps_A**2 + eta**2)
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eps_B = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*(+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps_B
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eps_B = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*eps_B/(eps_B**2 + eta**2)
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eps_B = (+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*(+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps_B
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eps_B = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*eps_B/(eps_B**2 + eta**2)
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enddo
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@ -48,8 +48,7 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
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chi = 0d0
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do kc=1,maxS
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eps = OmRPA(kc)**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/eps
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
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enddo
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@ -58,11 +57,11 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
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chi = 0d0
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do kc=1,maxS
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps
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eps = OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*eps/(eps**2 + eta**2)
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps
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eps = OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*eps/(eps**2 + eta**2)
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enddo
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@ -52,17 +52,17 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
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do kc=1,maxS
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eps_A = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*((+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps_A)**2
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eps_A = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*(eps_A**2 - eta**2)/(eps_A**2 + eta**2)**2
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eps_A = (+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*((+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps_A)**2
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eps_A = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*(eps_A**2 - eta**2)/(eps_A**2 + eta**2)**2
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eps_B = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*((+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps_B)**2
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eps_B = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*(eps_B**2 - eta**2)/(eps_B**2 + eta**2)**2
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eps_B = (+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*((+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps_B)**2
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eps_B = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*(eps_B**2 - eta**2)/(eps_B**2 + eta**2)**2
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enddo
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@ -48,11 +48,11 @@ subroutine Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
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chi = 0d0
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do kc=1,maxS
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps)**2
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eps = OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps)**2
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eps = OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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enddo
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